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 1fnt_1_U DATA FIRST_RESID 8 DATA SEQUENCE DLSNSVFSPD GRNFQVEYAV KAVENGTTSI GIKCNDGVVF AVEKLITSKL DATA SEQUENCE LVPQKNVKIQ VVDRHIGCVY SGLIPDGRHL VNRGREEAAS FKKLYKTPIP DATA SEQUENCE IPAFADRLGQ YVQAHTLYNS VRPFGVSTIF GGVDKNGAHL YMLEPSGSYW DATA SEQUENCE GYKGAATGKG RQSAKAELEK LVDHHPEGLS AREAVKQAAK IIYLAHEDNK DATA SEQUENCE EKDFELEISW CSLSETNGLH KFVKGDLLQE AIDFAQKEIN 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.393 176.300 0.155 0.000 2.045 8 D CA 0.000 54.149 54.000 0.249 0.000 0.868 8 D CB 0.000 40.889 40.800 0.149 0.000 0.688 9 L N 0.902 122.188 121.223 0.106 0.000 2.341 9 L HA 0.341 4.681 4.340 -0.000 0.000 0.214 9 L C 1.329 178.239 176.870 0.067 0.000 1.115 9 L CA 0.571 55.463 54.840 0.087 0.000 0.820 9 L CB -0.387 41.715 42.059 0.072 0.000 0.944 9 L HN 0.161 nan 8.230 nan 0.000 0.452 10 S N -0.535 115.197 115.700 0.054 0.000 2.687 10 S HA 0.208 4.678 4.470 -0.000 0.000 0.283 10 S C 1.046 175.659 174.600 0.022 0.000 1.170 10 S CA -0.570 57.650 58.200 0.034 0.000 1.008 10 S CB 1.036 64.248 63.200 0.020 0.000 1.026 10 S HN 0.235 nan 8.310 nan 0.000 0.541 11 N N 1.610 120.319 118.700 0.014 0.000 2.250 11 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 11 N C 1.585 177.075 175.510 -0.034 0.000 1.017 11 N CA 1.652 54.704 53.050 0.004 0.000 0.866 11 N CB -0.412 38.091 38.487 0.027 0.000 0.985 11 N HN 0.474 nan 8.380 nan 0.000 0.429 12 S N 0.440 116.103 115.700 -0.061 0.000 2.345 12 S HA -0.025 4.445 4.470 -0.000 0.000 0.220 12 S C 0.980 175.450 174.600 -0.217 0.000 1.031 12 S CA 0.722 58.834 58.200 -0.146 0.000 0.996 12 S CB -0.727 62.389 63.200 -0.139 0.000 0.882 12 S HN 0.383 nan 8.310 nan 0.000 0.445 13 V N 0.627 120.458 119.914 -0.138 0.000 3.230 13 V HA 0.073 4.193 4.120 -0.000 0.000 0.302 13 V C -0.069 176.029 176.094 0.007 0.000 1.158 13 V CA -0.121 62.112 62.300 -0.112 0.000 1.279 13 V CB -0.390 31.427 31.823 -0.010 0.000 0.983 13 V HN 0.143 nan 8.190 nan 0.000 0.506 14 F N 1.661 121.573 119.950 -0.063 0.000 2.492 14 F HA 0.694 5.221 4.527 -0.000 0.000 0.327 14 F C 0.704 176.460 175.800 -0.074 0.000 1.079 14 F CA -0.892 57.050 58.000 -0.095 0.000 0.967 14 F CB 1.841 40.795 39.000 -0.078 0.000 1.169 14 F HN 0.949 nan 8.300 nan 0.000 0.472 15 S N 2.021 117.749 115.700 0.046 0.000 2.632 15 S HA 0.371 4.841 4.470 -0.000 0.000 0.267 15 S C -2.038 172.583 174.600 0.034 0.000 1.276 15 S CA -1.104 57.115 58.200 0.031 0.000 0.998 15 S CB 1.323 64.465 63.200 -0.098 0.000 0.953 15 S HN 0.360 nan 8.310 nan 0.000 0.547 16 P HA -0.119 nan 4.420 nan 0.000 0.219 16 P C -0.219 177.084 177.300 0.005 0.000 1.145 16 P CA 1.731 64.857 63.100 0.043 0.000 0.813 16 P CB -0.256 31.477 31.700 0.056 0.000 0.771 17 D N -3.350 117.032 120.400 -0.029 0.000 2.945 17 D HA 0.390 5.030 4.640 -0.000 0.000 0.366 17 D C 0.181 176.385 176.300 -0.160 0.000 1.352 17 D CA -0.665 53.294 54.000 -0.068 0.000 0.810 17 D CB -0.655 40.121 40.800 -0.039 0.000 1.170 17 D HN -0.005 nan 8.370 nan 0.000 0.461 18 G N 1.125 109.784 108.800 -0.234 0.000 2.381 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.281 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.281 18 G C -0.207 174.366 174.900 -0.545 0.000 0.984 18 G CA -0.076 44.713 45.100 -0.518 0.000 1.339 18 G HN 0.625 nan 8.290 nan 0.000 0.485 19 R N 0.148 120.359 120.500 -0.483 0.000 2.548 19 R HA 0.559 4.899 4.340 -0.000 0.000 0.280 19 R C -0.873 175.128 176.300 -0.498 0.000 1.061 19 R CA -0.997 54.792 56.100 -0.517 0.000 0.915 19 R CB 0.989 30.902 30.300 -0.646 0.000 1.210 19 R HN 0.211 nan 8.270 nan 0.000 0.442 20 N N 4.874 123.363 118.700 -0.351 0.000 2.699 20 N HA 0.182 4.922 4.740 -0.000 0.000 0.232 20 N C -0.068 175.277 175.510 -0.276 0.000 1.027 20 N CA -0.469 52.463 53.050 -0.196 0.000 0.920 20 N CB 0.091 38.594 38.487 0.027 0.000 1.148 20 N HN 0.651 nan 8.380 nan 0.000 0.509 21 F N 0.820 120.689 119.950 -0.135 0.000 2.161 21 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 21 F C 2.206 177.606 175.800 -0.666 0.000 1.089 21 F CA 0.719 58.502 58.000 -0.362 0.000 1.282 21 F CB 0.231 39.010 39.000 -0.369 0.000 1.010 21 F HN 0.435 nan 8.300 nan 0.000 0.485 22 Q N 0.175 119.818 119.800 -0.262 0.000 2.181 22 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 22 Q C 2.515 178.453 176.000 -0.102 0.000 0.980 22 Q CA 1.273 56.936 55.803 -0.235 0.000 0.862 22 Q CB -0.860 27.844 28.738 -0.058 0.000 0.905 22 Q HN 0.341 nan 8.270 nan 0.000 0.429 23 V N 1.751 121.633 119.914 -0.054 0.000 2.548 23 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 23 V C 2.196 178.330 176.094 0.068 0.000 1.055 23 V CA 1.503 63.819 62.300 0.026 0.000 1.065 23 V CB -0.468 31.371 31.823 0.027 0.000 0.681 23 V HN 0.354 nan 8.190 nan 0.000 0.462 24 E N -0.149 120.084 120.200 0.056 0.000 2.051 24 E HA -0.219 4.130 4.350 -0.000 0.000 0.192 24 E C 2.183 178.980 176.600 0.329 0.000 0.991 24 E CA 1.616 58.132 56.400 0.193 0.000 0.799 24 E CB -0.545 29.330 29.700 0.292 0.000 0.748 24 E HN 0.748 nan 8.360 nan 0.000 0.449 25 Y N 1.197 121.571 120.300 0.123 0.000 2.274 25 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 25 Y C 2.718 178.664 175.900 0.077 0.000 1.145 25 Y CA 0.051 58.204 58.100 0.088 0.000 1.203 25 Y CB -0.307 38.201 38.460 0.080 0.000 0.984 25 Y HN 0.070 nan 8.280 nan 0.000 0.533 26 A N 0.431 123.395 122.820 0.239 0.000 1.865 26 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 26 A C 2.368 180.041 177.584 0.149 0.000 1.191 26 A CA 1.984 54.117 52.037 0.160 0.000 0.623 26 A CB -1.223 17.854 19.000 0.128 0.000 0.826 26 A HN 0.220 nan 8.150 nan 0.000 0.444 27 V N 0.013 120.019 119.914 0.153 0.000 2.282 27 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 27 V C 2.503 178.673 176.094 0.127 0.000 1.057 27 V CA 2.559 64.942 62.300 0.137 0.000 1.032 27 V CB -0.764 31.141 31.823 0.137 0.000 0.645 27 V HN 0.553 nan 8.190 nan 0.000 0.447 28 K N 0.075 120.564 120.400 0.147 0.000 2.160 28 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 28 K C 2.066 178.711 176.600 0.076 0.000 1.047 28 K CA 1.573 57.924 56.287 0.106 0.000 0.930 28 K CB -0.453 32.106 32.500 0.100 0.000 0.720 28 K HN 0.533 nan 8.250 nan 0.000 0.450 29 A N -0.328 122.546 122.820 0.089 0.000 2.021 29 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 29 A C 2.117 179.744 177.584 0.071 0.000 1.163 29 A CA 0.724 52.802 52.037 0.069 0.000 0.676 29 A CB -0.160 18.884 19.000 0.073 0.000 0.818 29 A HN 0.069 nan 8.150 nan 0.000 0.453 30 V N 0.436 120.402 119.914 0.087 0.000 2.343 30 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 30 V C 2.359 178.496 176.094 0.072 0.000 1.051 30 V CA 2.348 64.703 62.300 0.091 0.000 1.036 30 V CB -0.843 31.044 31.823 0.106 0.000 0.654 30 V HN 0.641 nan 8.190 nan 0.000 0.451 31 E N 0.310 120.548 120.200 0.064 0.000 2.028 31 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 31 E C 2.224 178.842 176.600 0.030 0.000 0.988 31 E CA 1.306 57.733 56.400 0.046 0.000 0.799 31 E CB -0.402 29.325 29.700 0.044 0.000 0.755 31 E HN 0.656 nan 8.360 nan 0.000 0.447 32 N N 0.983 119.700 118.700 0.029 0.000 2.132 32 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 32 N C 1.057 176.573 175.510 0.011 0.000 1.015 32 N CA 0.948 54.007 53.050 0.015 0.000 0.864 32 N CB -0.080 38.417 38.487 0.016 0.000 1.006 32 N HN 0.073 nan 8.380 nan 0.000 0.430 33 G N -0.225 108.588 108.800 0.022 0.000 2.525 33 G HA2 0.153 4.113 3.960 -0.000 0.000 0.276 33 G HA3 0.153 4.113 3.960 -0.000 0.000 0.276 33 G C 0.134 175.035 174.900 0.002 0.000 1.388 33 G CA 0.219 45.330 45.100 0.017 0.000 1.050 33 G HN 0.409 nan 8.290 nan 0.000 0.520 34 T N -2.582 111.969 114.554 -0.005 0.000 2.680 34 T HA 0.384 4.734 4.350 -0.000 0.000 0.314 34 T C 0.650 175.340 174.700 -0.016 0.000 1.045 34 T CA 0.481 62.569 62.100 -0.021 0.000 1.025 34 T CB 0.616 69.469 68.868 -0.025 0.000 1.000 34 T HN 0.964 nan 8.240 nan 0.000 0.535 35 T N -1.013 113.525 114.554 -0.026 0.000 2.824 35 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 35 T C -0.257 174.444 174.700 0.001 0.000 0.995 35 T CA -0.720 61.373 62.100 -0.012 0.000 1.009 35 T CB 1.034 69.888 68.868 -0.023 0.000 0.955 35 T HN 1.031 nan 8.240 nan 0.000 0.452 36 S N 2.895 118.608 115.700 0.022 0.000 2.570 36 S HA 0.876 5.346 4.470 -0.000 0.000 0.286 36 S C -0.434 174.205 174.600 0.066 0.000 1.099 36 S CA -0.995 57.232 58.200 0.045 0.000 0.913 36 S CB 1.146 64.374 63.200 0.045 0.000 1.085 36 S HN 1.227 nan 8.310 nan 0.000 0.480 37 I N -2.404 118.227 120.570 0.100 0.000 3.279 37 I HA 1.018 5.188 4.170 -0.000 0.000 0.315 37 I C -0.283 175.938 176.117 0.173 0.000 1.225 37 I CA -1.102 60.256 61.300 0.097 0.000 0.947 37 I CB 1.829 39.863 38.000 0.058 0.000 1.293 37 I HN 0.993 nan 8.210 nan 0.000 0.468 38 G N 1.959 110.815 108.800 0.092 0.000 2.667 38 G HA2 0.682 4.642 3.960 -0.000 0.000 0.294 38 G HA3 0.682 4.642 3.960 -0.000 0.000 0.294 38 G C -1.584 173.250 174.900 -0.110 0.000 1.467 38 G CA -0.771 44.325 45.100 -0.007 0.000 0.852 38 G HN 1.049 nan 8.290 nan 0.000 0.521 39 I N -1.379 119.053 120.570 -0.230 0.000 2.571 39 I HA 0.585 4.755 4.170 -0.000 0.000 0.289 39 I C -0.578 175.442 176.117 -0.161 0.000 1.115 39 I CA -1.127 60.087 61.300 -0.143 0.000 1.045 39 I CB 2.489 40.434 38.000 -0.092 0.000 1.238 39 I HN 0.439 nan 8.210 nan 0.000 0.424 40 K N 6.015 126.356 120.400 -0.098 0.000 2.276 40 K HA 0.505 4.825 4.320 -0.000 0.000 0.285 40 K C -0.081 176.485 176.600 -0.057 0.000 1.062 40 K CA -0.427 55.814 56.287 -0.077 0.000 0.918 40 K CB 0.873 33.340 32.500 -0.055 0.000 1.055 40 K HN 0.967 nan 8.250 nan 0.000 0.477 41 C N 2.385 121.656 119.300 -0.050 0.000 2.942 41 C HA 0.431 4.891 4.460 -0.000 0.000 0.353 41 C C 1.684 176.657 174.990 -0.029 0.000 2.933 41 C CA -0.739 58.259 59.018 -0.035 0.000 1.840 41 C CB -0.077 27.646 27.740 -0.028 0.000 2.833 41 C HN 0.837 nan 8.230 nan 0.000 0.440 42 N N 2.815 121.502 118.700 -0.022 0.000 2.023 42 N HA -0.108 4.632 4.740 -0.000 0.000 0.200 42 N C -0.035 175.460 175.510 -0.026 0.000 1.048 42 N CA 2.422 55.459 53.050 -0.020 0.000 0.872 42 N CB -0.656 37.823 38.487 -0.014 0.000 1.070 42 N HN 0.973 nan 8.380 nan 0.000 0.441 43 D N -1.186 119.199 120.400 -0.025 0.000 2.616 43 D HA 0.474 5.114 4.640 -0.000 0.000 0.238 43 D C 0.309 176.592 176.300 -0.029 0.000 1.354 43 D CA -0.183 53.800 54.000 -0.029 0.000 0.970 43 D CB 1.476 42.258 40.800 -0.029 0.000 1.369 43 D HN 0.400 nan 8.370 nan 0.000 0.585 44 G N 0.264 109.054 108.800 -0.017 0.000 2.483 44 G HA2 0.341 4.301 3.960 -0.000 0.000 0.521 44 G HA3 0.341 4.301 3.960 -0.000 0.000 0.521 44 G C -0.805 174.090 174.900 -0.009 0.000 1.278 44 G CA -0.274 44.824 45.100 -0.004 0.000 0.965 44 G HN 1.371 nan 8.290 nan 0.000 0.504 45 V N -3.841 116.067 119.914 -0.009 0.000 3.167 45 V HA 0.962 5.082 4.120 -0.000 0.000 0.310 45 V C -0.259 175.743 176.094 -0.153 0.000 1.207 45 V CA -0.896 61.322 62.300 -0.137 0.000 1.059 45 V CB 1.691 33.355 31.823 -0.264 0.000 1.079 45 V HN 1.719 nan 8.190 nan 0.000 0.446 46 V N 1.168 120.856 119.914 -0.378 0.000 2.668 46 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 46 V C -1.254 174.571 176.094 -0.449 0.000 1.071 46 V CA -0.117 62.044 62.300 -0.231 0.000 0.894 46 V CB 1.660 33.446 31.823 -0.062 0.000 1.008 46 V HN 0.792 nan 8.190 nan 0.000 0.425 47 F N 2.237 122.245 119.950 0.097 0.000 2.598 47 F HA 0.961 5.488 4.527 -0.000 0.000 0.327 47 F C 0.361 176.173 175.800 0.019 0.000 1.057 47 F CA -0.694 57.346 58.000 0.067 0.000 0.957 47 F CB 2.223 41.279 39.000 0.095 0.000 1.278 47 F HN 0.624 nan 8.300 nan 0.000 0.484 48 A N 0.825 123.785 122.820 0.233 0.000 2.577 48 A HA 0.711 5.031 4.320 -0.000 0.000 0.297 48 A C -2.022 175.626 177.584 0.107 0.000 1.060 48 A CA -0.625 51.487 52.037 0.125 0.000 0.697 48 A CB 1.443 20.495 19.000 0.087 0.000 1.281 48 A HN 0.737 nan 8.150 nan 0.000 0.402 49 V N 0.476 120.437 119.914 0.078 0.000 3.119 49 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 49 V C -0.731 175.403 176.094 0.066 0.000 1.259 49 V CA -0.491 61.838 62.300 0.048 0.000 1.067 49 V CB 2.137 33.960 31.823 -0.000 0.000 1.123 49 V HN 0.995 nan 8.190 nan 0.000 0.463 50 E N 1.859 122.083 120.200 0.040 0.000 2.489 50 E HA 0.354 4.704 4.350 -0.000 0.000 0.232 50 E C -0.938 175.709 176.600 0.078 0.000 0.990 50 E CA -0.484 55.954 56.400 0.064 0.000 0.768 50 E CB 0.706 30.382 29.700 -0.039 0.000 1.270 50 E HN 0.522 nan 8.360 nan 0.000 0.423 51 K N 3.270 123.747 120.400 0.127 0.000 2.322 51 K HA 0.237 4.557 4.320 -0.000 0.000 0.283 51 K C -0.186 176.501 176.600 0.145 0.000 1.042 51 K CA -0.039 56.307 56.287 0.098 0.000 0.958 51 K CB 0.955 33.504 32.500 0.082 0.000 0.984 51 K HN 0.438 nan 8.250 nan 0.000 0.473 52 L N 5.582 126.865 121.223 0.100 0.000 2.287 52 L HA 0.300 4.640 4.340 -0.000 0.000 0.280 52 L C -0.068 176.859 176.870 0.095 0.000 1.055 52 L CA -0.610 54.301 54.840 0.118 0.000 0.863 52 L CB 0.455 42.559 42.059 0.074 0.000 1.245 52 L HN 0.560 nan 8.230 nan 0.000 0.432 53 I N 2.963 123.598 120.570 0.107 0.000 2.705 53 I HA -0.116 4.054 4.170 -0.000 0.000 0.291 53 I C 1.735 177.890 176.117 0.063 0.000 1.146 53 I CA 0.282 61.622 61.300 0.067 0.000 1.383 53 I CB 0.491 38.520 38.000 0.048 0.000 1.454 53 I HN 0.652 nan 8.210 nan 0.000 0.581 54 T N 0.784 115.366 114.554 0.047 0.000 3.067 54 T HA 0.020 4.369 4.350 -0.000 0.000 0.261 54 T C 0.681 175.399 174.700 0.031 0.000 1.110 54 T CA 0.381 62.504 62.100 0.039 0.000 1.113 54 T CB 0.286 69.172 68.868 0.030 0.000 0.917 54 T HN 0.528 nan 8.240 nan 0.000 0.499 55 S N -0.987 114.729 115.700 0.028 0.000 2.615 55 S HA 0.442 4.912 4.470 -0.000 0.000 0.269 55 S C -0.444 174.166 174.600 0.018 0.000 1.161 55 S CA -0.899 57.313 58.200 0.021 0.000 0.817 55 S CB 1.489 64.699 63.200 0.017 0.000 1.131 55 S HN 0.200 nan 8.310 nan 0.000 0.467 56 K N 1.150 121.559 120.400 0.014 0.000 2.487 56 K HA 0.298 4.618 4.320 -0.000 0.000 0.192 56 K C 0.570 177.174 176.600 0.007 0.000 1.027 56 K CA 0.392 56.685 56.287 0.010 0.000 1.054 56 K CB -0.192 32.313 32.500 0.008 0.000 0.824 56 K HN 0.446 nan 8.250 nan 0.000 0.510 57 L N 1.713 122.941 121.223 0.009 0.000 2.783 57 L HA 0.140 4.480 4.340 -0.000 0.000 0.236 57 L C -0.604 176.271 176.870 0.008 0.000 1.225 57 L CA -0.226 54.618 54.840 0.007 0.000 1.026 57 L CB 0.165 42.229 42.059 0.008 0.000 1.314 57 L HN 0.054 nan 8.230 nan 0.000 0.489 58 L N 0.667 121.895 121.223 0.008 0.000 2.305 58 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 58 L C 0.090 176.963 176.870 0.005 0.000 1.013 58 L CA -0.489 54.356 54.840 0.009 0.000 0.819 58 L CB 1.796 43.863 42.059 0.013 0.000 1.227 58 L HN -0.229 nan 8.230 nan 0.000 0.417 59 V N 5.789 125.706 119.914 0.004 0.000 2.485 59 V HA 0.153 4.273 4.120 -0.000 0.000 0.287 59 V C -1.837 174.257 176.094 0.000 0.000 1.022 59 V CA -1.012 61.288 62.300 0.001 0.000 1.067 59 V CB 0.463 32.285 31.823 -0.001 0.000 0.967 59 V HN 0.626 nan 8.190 nan 0.000 0.479 60 P HA 0.200 nan 4.420 nan 0.000 0.274 60 P C 0.335 177.634 177.300 -0.002 0.000 1.231 60 P CA -0.157 62.940 63.100 -0.005 0.000 0.790 60 P CB 0.404 32.096 31.700 -0.014 0.000 0.951 61 Q N -1.101 118.702 119.800 0.004 0.000 2.424 61 Q HA -0.216 4.124 4.340 -0.000 0.000 0.234 61 Q C 0.727 176.729 176.000 0.003 0.000 0.748 61 Q CA 1.202 57.011 55.803 0.010 0.000 1.286 61 Q CB -0.862 27.878 28.738 0.003 0.000 1.494 61 Q HN 0.504 nan 8.270 nan 0.000 0.683 62 K N 0.414 120.817 120.400 0.005 0.000 2.312 62 K HA 0.186 4.506 4.320 -0.000 0.000 0.223 62 K C 0.746 177.350 176.600 0.005 0.000 1.043 62 K CA 0.131 56.418 56.287 -0.001 0.000 0.981 62 K CB -0.466 32.034 32.500 -0.001 0.000 1.142 62 K HN 0.227 nan 8.250 nan 0.000 0.463 63 N N 3.077 121.787 118.700 0.016 0.000 2.484 63 N HA -0.007 4.732 4.740 -0.000 0.000 0.295 63 N C -0.543 174.991 175.510 0.041 0.000 1.240 63 N CA 0.065 53.129 53.050 0.024 0.000 1.085 63 N CB 0.148 38.649 38.487 0.024 0.000 1.465 63 N HN -0.057 nan 8.380 nan 0.000 0.496 64 V N 2.686 122.627 119.914 0.045 0.000 2.540 64 V HA -0.074 4.046 4.120 -0.000 0.000 0.297 64 V C 1.423 177.576 176.094 0.099 0.000 1.024 64 V CA 0.586 62.945 62.300 0.099 0.000 1.105 64 V CB 0.735 32.597 31.823 0.065 0.000 0.938 64 V HN 0.521 nan 8.190 nan 0.000 0.482 65 K N 4.121 124.577 120.400 0.093 0.000 2.354 65 K HA 0.363 4.683 4.320 -0.000 0.000 0.194 65 K C 0.193 176.791 176.600 -0.002 0.000 1.038 65 K CA 0.208 56.489 56.287 -0.010 0.000 1.052 65 K CB 0.473 32.916 32.500 -0.096 0.000 0.861 65 K HN 0.538 nan 8.250 nan 0.000 0.535 66 I N 1.842 122.501 120.570 0.148 0.000 2.428 66 I HA 0.135 4.305 4.170 -0.000 0.000 0.296 66 I C -0.422 175.875 176.117 0.301 0.000 0.985 66 I CA -0.535 60.861 61.300 0.160 0.000 1.260 66 I CB 1.451 39.507 38.000 0.093 0.000 1.389 66 I HN -0.004 nan 8.210 nan 0.000 0.484 67 Q N 3.981 123.880 119.800 0.165 0.000 2.359 67 Q HA 0.513 4.853 4.340 -0.000 0.000 0.274 67 Q C -1.070 174.911 176.000 -0.031 0.000 1.074 67 Q CA -0.700 55.191 55.803 0.147 0.000 0.810 67 Q CB 3.449 32.256 28.738 0.114 0.000 1.342 67 Q HN 0.515 nan 8.270 nan 0.000 0.427 68 V N 1.859 121.767 119.914 -0.010 0.000 2.863 68 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 68 V C -1.005 175.022 176.094 -0.111 0.000 1.061 68 V CA -0.265 61.933 62.300 -0.169 0.000 1.024 68 V CB 1.587 33.434 31.823 0.040 0.000 1.049 68 V HN 0.588 nan 8.190 nan 0.000 0.471 69 V N 5.561 125.383 119.914 -0.152 0.000 2.686 69 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 69 V C 0.129 176.057 176.094 -0.277 0.000 1.065 69 V CA 0.429 62.617 62.300 -0.186 0.000 0.894 69 V CB 0.823 32.532 31.823 -0.189 0.000 1.004 69 V HN 1.214 nan 8.190 nan 0.000 0.424 70 D N 2.755 122.984 120.400 -0.285 0.000 4.454 70 D HA -0.251 4.388 4.640 -0.000 0.000 0.140 70 D C 1.010 177.158 176.300 -0.253 0.000 0.720 70 D CA 2.248 56.037 54.000 -0.352 0.000 1.158 70 D CB -0.340 40.050 40.800 -0.683 0.000 0.598 70 D HN 0.857 nan 8.370 nan 0.000 0.553 71 R N -0.252 120.050 120.500 -0.331 0.000 2.478 71 R HA 0.174 4.514 4.340 -0.000 0.000 0.357 71 R C 0.233 176.529 176.300 -0.006 0.000 0.771 71 R CA 0.395 56.430 56.100 -0.110 0.000 1.002 71 R CB -0.504 29.758 30.300 -0.064 0.000 1.595 71 R HN 0.828 nan 8.270 nan 0.000 0.562 72 H N -1.120 117.978 119.070 0.047 0.000 3.780 72 H HA 0.392 4.948 4.556 -0.000 0.000 0.266 72 H C -0.634 174.759 175.328 0.109 0.000 1.144 72 H CA -0.494 55.602 56.048 0.080 0.000 1.176 72 H CB 0.512 30.296 29.762 0.036 0.000 1.690 72 H HN 0.062 nan 8.280 nan 0.000 0.835 73 I N 2.767 123.494 120.570 0.261 0.000 2.382 73 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 73 I C 0.561 176.651 176.117 -0.045 0.000 1.007 73 I CA -0.802 60.637 61.300 0.231 0.000 1.142 73 I CB 1.803 39.951 38.000 0.247 0.000 1.289 73 I HN 0.286 nan 8.210 nan 0.000 0.453 74 G N 4.332 113.165 108.800 0.054 0.000 2.539 74 G HA2 0.421 4.381 3.960 -0.000 0.000 0.258 74 G HA3 0.421 4.381 3.960 -0.000 0.000 0.258 74 G C -1.090 173.500 174.900 -0.516 0.000 1.202 74 G CA -0.134 44.762 45.100 -0.339 0.000 0.851 74 G HN 0.675 nan 8.290 nan 0.000 0.556 75 C N 0.644 119.560 119.300 -0.641 0.000 3.046 75 C HA 0.644 5.104 4.460 -0.000 0.000 0.388 75 C C -0.809 174.047 174.990 -0.224 0.000 1.041 75 C CA -0.373 58.397 59.018 -0.412 0.000 1.241 75 C CB 0.545 28.178 27.740 -0.178 0.000 1.638 75 C HN 0.870 nan 8.230 nan 0.000 0.539 76 V N 6.036 125.891 119.914 -0.099 0.000 3.232 76 V HA 0.908 5.028 4.120 -0.000 0.000 0.303 76 V C -1.403 174.851 176.094 0.267 0.000 1.311 76 V CA -0.250 62.087 62.300 0.061 0.000 1.061 76 V CB 2.692 34.482 31.823 -0.054 0.000 1.085 76 V HN 1.075 nan 8.190 nan 0.000 0.447 77 Y N 0.480 120.797 120.300 0.029 0.000 2.953 77 Y HA 0.901 5.451 4.550 -0.000 0.000 0.321 77 Y C -0.620 175.312 175.900 0.052 0.000 1.514 77 Y CA -0.338 57.792 58.100 0.050 0.000 1.091 77 Y CB 1.367 39.849 38.460 0.037 0.000 1.700 77 Y HN 0.970 nan 8.280 nan 0.000 0.436 78 S N -0.703 115.106 115.700 0.181 0.000 2.586 78 S HA 0.747 5.217 4.470 -0.000 0.000 0.277 78 S C -0.421 174.276 174.600 0.160 0.000 1.131 78 S CA -0.073 58.175 58.200 0.079 0.000 0.848 78 S CB 1.052 64.268 63.200 0.026 0.000 1.091 78 S HN 2.561 nan 8.310 nan 0.000 0.453 79 G N 1.175 110.046 108.800 0.118 0.000 1.844 79 G HA2 0.039 3.999 3.960 -0.000 0.000 0.177 79 G HA3 0.039 3.999 3.960 -0.000 0.000 0.177 79 G C -1.446 173.518 174.900 0.107 0.000 1.010 79 G CA -0.423 44.743 45.100 0.110 0.000 1.257 79 G HN 1.141 nan 8.290 nan 0.000 0.428 80 L N 2.736 124.031 121.223 0.119 0.000 2.261 80 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 80 L C 1.829 178.792 176.870 0.155 0.000 1.059 80 L CA -1.024 53.874 54.840 0.096 0.000 0.816 80 L CB 1.112 43.200 42.059 0.048 0.000 1.191 80 L HN 0.425 nan 8.230 nan 0.000 0.431 81 I N 4.247 124.907 120.570 0.150 0.000 2.163 81 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 81 I C -0.263 175.981 176.117 0.212 0.000 1.085 81 I CA 1.533 62.964 61.300 0.218 0.000 1.347 81 I CB -1.921 36.153 38.000 0.123 0.000 1.044 81 I HN 0.495 nan 8.210 nan 0.000 0.408 82 P HA -0.095 nan 4.420 nan 0.000 0.217 82 P C 1.160 178.509 177.300 0.081 0.000 1.150 82 P CA 1.258 64.410 63.100 0.087 0.000 0.832 82 P CB 0.060 31.786 31.700 0.044 0.000 0.787 83 D N -0.837 119.587 120.400 0.039 0.000 2.117 83 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 83 D C 2.219 178.513 176.300 -0.010 0.000 0.987 83 D CA 1.684 55.660 54.000 -0.040 0.000 0.829 83 D CB -1.100 39.625 40.800 -0.126 0.000 0.961 83 D HN 0.077 nan 8.370 nan 0.000 0.460 84 G N 0.510 109.273 108.800 -0.062 0.000 2.511 84 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 84 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 84 G C 1.662 176.302 174.900 -0.432 0.000 1.218 84 G CA 0.676 45.386 45.100 -0.651 0.000 0.788 84 G HN 0.178 nan 8.290 nan 0.000 0.560 85 R N -0.530 119.945 120.500 -0.043 0.000 2.113 85 R HA -0.230 4.109 4.340 -0.000 0.000 0.244 85 R C 2.364 178.700 176.300 0.061 0.000 1.142 85 R CA 1.931 58.062 56.100 0.051 0.000 0.953 85 R CB -0.659 29.713 30.300 0.119 0.000 0.860 85 R HN 0.579 nan 8.270 nan 0.000 0.438 86 H N 0.993 120.058 119.070 -0.009 0.000 2.251 86 H HA -0.183 4.373 4.556 -0.000 0.000 0.294 86 H C 1.866 177.213 175.328 0.031 0.000 1.078 86 H CA 2.033 58.105 56.048 0.040 0.000 1.246 86 H CB -0.691 29.119 29.762 0.080 0.000 1.358 86 H HN 0.116 nan 8.280 nan 0.000 0.488 87 L N 0.472 121.658 121.223 -0.062 0.000 2.089 87 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 87 L C 2.711 179.416 176.870 -0.276 0.000 1.079 87 L CA 1.542 56.215 54.840 -0.277 0.000 0.758 87 L CB -0.983 40.907 42.059 -0.281 0.000 0.891 87 L HN 0.267 nan 8.230 nan 0.000 0.433 88 V N -0.238 119.552 119.914 -0.206 0.000 2.343 88 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 88 V C 2.194 178.224 176.094 -0.107 0.000 1.051 88 V CA 2.115 64.318 62.300 -0.161 0.000 1.036 88 V CB -1.038 30.722 31.823 -0.105 0.000 0.654 88 V HN 0.555 nan 8.190 nan 0.000 0.451 89 N N 0.202 118.868 118.700 -0.055 0.000 2.043 89 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 89 N C 2.007 177.458 175.510 -0.098 0.000 1.037 89 N CA 1.542 54.568 53.050 -0.040 0.000 0.851 89 N CB -0.310 38.193 38.487 0.027 0.000 1.027 89 N HN 0.263 nan 8.380 nan 0.000 0.422 90 R N 0.976 121.372 120.500 -0.173 0.000 2.094 90 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 90 R C 2.155 178.315 176.300 -0.233 0.000 1.137 90 R CA 1.957 57.862 56.100 -0.325 0.000 0.943 90 R CB -1.228 28.584 30.300 -0.813 0.000 0.850 90 R HN 0.317 nan 8.270 nan 0.000 0.433 91 G N -0.153 108.537 108.800 -0.183 0.000 2.450 91 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 91 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 91 G C 1.479 176.312 174.900 -0.111 0.000 1.130 91 G CA 0.831 45.938 45.100 0.012 0.000 0.760 91 G HN 0.355 nan 8.290 nan 0.000 0.557 92 R N 0.190 120.615 120.500 -0.127 0.000 2.092 92 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 92 R C 2.527 178.745 176.300 -0.136 0.000 1.119 92 R CA 1.326 57.339 56.100 -0.146 0.000 0.970 92 R CB -0.181 30.056 30.300 -0.104 0.000 0.864 92 R HN 0.480 nan 8.270 nan 0.000 0.440 93 E N 0.641 120.775 120.200 -0.110 0.000 2.001 93 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 93 E C 1.869 178.419 176.600 -0.083 0.000 1.002 93 E CA 1.161 57.509 56.400 -0.085 0.000 0.819 93 E CB -0.086 29.570 29.700 -0.073 0.000 0.769 93 E HN 0.202 nan 8.360 nan 0.000 0.454 94 E N 0.472 120.625 120.200 -0.079 0.000 2.200 94 E HA -0.340 4.009 4.350 -0.000 0.000 0.211 94 E C 1.803 178.372 176.600 -0.052 0.000 1.048 94 E CA 1.769 58.147 56.400 -0.037 0.000 0.851 94 E CB -0.201 29.491 29.700 -0.014 0.000 0.747 94 E HN 0.332 nan 8.360 nan 0.000 0.462 95 A N 0.587 123.292 122.820 -0.191 0.000 1.828 95 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 95 A C 2.421 179.927 177.584 -0.130 0.000 1.203 95 A CA 2.133 53.996 52.037 -0.290 0.000 0.614 95 A CB -1.248 17.481 19.000 -0.452 0.000 0.844 95 A HN 0.372 nan 8.150 nan 0.000 0.445 96 A N -0.118 122.628 122.820 -0.122 0.000 1.986 96 A HA -0.151 4.168 4.320 -0.000 0.000 0.220 96 A C 2.514 180.087 177.584 -0.019 0.000 1.171 96 A CA 2.702 54.697 52.037 -0.069 0.000 0.640 96 A CB -0.977 17.975 19.000 -0.079 0.000 0.811 96 A HN 1.054 nan 8.150 nan 0.000 0.451 97 S N -1.103 114.592 115.700 -0.010 0.000 2.345 97 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 97 S C 1.865 176.472 174.600 0.011 0.000 1.031 97 S CA 1.404 59.596 58.200 -0.013 0.000 0.984 97 S CB -0.750 62.437 63.200 -0.021 0.000 0.874 97 S HN 0.634 nan 8.310 nan 0.000 0.451 98 F N 3.073 122.952 119.950 -0.119 0.000 2.043 98 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 98 F C 2.407 178.147 175.800 -0.099 0.000 1.118 98 F CA 2.228 60.159 58.000 -0.115 0.000 1.202 98 F CB -0.924 38.071 39.000 -0.009 0.000 0.965 98 F HN 0.299 nan 8.300 nan 0.000 0.482 99 K N 0.405 121.073 120.400 0.446 0.000 2.059 99 K HA -0.275 4.044 4.320 -0.000 0.000 0.212 99 K C 2.314 178.985 176.600 0.119 0.000 1.050 99 K CA 2.129 58.584 56.287 0.280 0.000 0.927 99 K CB -0.311 32.243 32.500 0.090 0.000 0.714 99 K HN 0.290 nan 8.250 nan 0.000 0.447 100 K N 0.195 120.613 120.400 0.031 0.000 2.097 100 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 100 K C 2.136 178.689 176.600 -0.079 0.000 1.049 100 K CA 1.282 57.555 56.287 -0.024 0.000 0.933 100 K CB -0.136 32.338 32.500 -0.043 0.000 0.717 100 K HN 0.142 nan 8.250 nan 0.000 0.442 101 L N -0.400 120.711 121.223 -0.187 0.000 2.007 101 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 101 L C 1.516 178.165 176.870 -0.369 0.000 1.073 101 L CA 1.785 56.387 54.840 -0.396 0.000 0.744 101 L CB -0.378 41.225 42.059 -0.760 0.000 0.898 101 L HN 0.100 nan 8.230 nan 0.000 0.435 102 Y N -0.412 119.798 120.300 -0.149 0.000 2.457 102 Y HA 0.171 4.721 4.550 -0.000 0.000 0.263 102 Y C 1.954 177.871 175.900 0.027 0.000 1.164 102 Y CA 0.194 58.223 58.100 -0.119 0.000 1.274 102 Y CB -0.221 38.055 38.460 -0.308 0.000 1.097 102 Y HN 0.319 nan 8.280 nan 0.000 0.523 103 K N -0.443 120.065 120.400 0.180 0.000 5.503 103 K HA -0.290 4.030 4.320 -0.000 0.000 0.447 103 K C 0.665 177.375 176.600 0.183 0.000 0.396 103 K CA 1.739 58.113 56.287 0.144 0.000 1.904 103 K CB -1.572 30.988 32.500 0.100 0.000 0.786 103 K HN 0.294 nan 8.250 nan 0.000 0.639 104 T N 3.140 117.838 114.554 0.240 0.000 2.834 104 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 104 T C -2.472 172.379 174.700 0.252 0.000 0.966 104 T CA -1.470 60.761 62.100 0.218 0.000 1.141 104 T CB 0.805 69.795 68.868 0.203 0.000 0.905 104 T HN 0.223 nan 8.240 nan 0.000 0.535 105 P HA 0.027 nan 4.420 nan 0.000 0.263 105 P C 0.285 177.575 177.300 -0.016 0.000 1.175 105 P CA -0.387 62.793 63.100 0.133 0.000 0.761 105 P CB 0.099 31.957 31.700 0.263 0.000 0.794 106 I N 5.171 125.560 120.570 -0.302 0.000 2.828 106 I HA 0.023 4.193 4.170 -0.000 0.000 0.292 106 I C -2.307 173.598 176.117 -0.352 0.000 1.206 106 I CA -1.714 59.148 61.300 -0.730 0.000 1.420 106 I CB -0.674 36.699 38.000 -1.045 0.000 1.368 106 I HN 0.204 nan 8.210 nan 0.000 0.556 107 P HA 0.064 nan 4.420 nan 0.000 0.266 107 P C 0.792 178.026 177.300 -0.110 0.000 1.215 107 P CA -0.253 62.765 63.100 -0.136 0.000 0.763 107 P CB 0.372 32.055 31.700 -0.029 0.000 0.806 108 I N 5.738 126.223 120.570 -0.142 0.000 2.185 108 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 108 I C -0.746 175.344 176.117 -0.045 0.000 1.088 108 I CA 1.814 63.099 61.300 -0.025 0.000 1.347 108 I CB -3.053 34.901 38.000 -0.077 0.000 1.041 108 I HN 0.339 nan 8.210 nan 0.000 0.415 109 P HA -0.163 nan 4.420 nan 0.000 0.216 109 P C 1.726 179.034 177.300 0.014 0.000 1.154 109 P CA 2.433 65.582 63.100 0.082 0.000 0.865 109 P CB 0.029 31.799 31.700 0.118 0.000 0.789 110 A N -1.648 121.192 122.820 0.035 0.000 1.935 110 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 110 A C 2.014 179.630 177.584 0.054 0.000 1.178 110 A CA 0.633 52.709 52.037 0.065 0.000 0.640 110 A CB -1.673 17.403 19.000 0.126 0.000 0.825 110 A HN 0.066 nan 8.150 nan 0.000 0.447 111 F N 1.849 121.711 119.950 -0.146 0.000 2.063 111 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 111 F C 2.489 178.137 175.800 -0.253 0.000 1.105 111 F CA 1.210 59.102 58.000 -0.181 0.000 1.215 111 F CB -1.121 37.782 39.000 -0.160 0.000 0.972 111 F HN 0.281 nan 8.300 nan 0.000 0.483 112 A N -0.098 122.428 122.820 -0.490 0.000 1.884 112 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 112 A C 2.045 179.153 177.584 -0.793 0.000 1.197 112 A CA 2.354 53.894 52.037 -0.828 0.000 0.637 112 A CB -1.528 16.812 19.000 -1.101 0.000 0.827 112 A HN 0.515 nan 8.150 nan 0.000 0.450 113 D N -1.228 118.911 120.400 -0.434 0.000 2.106 113 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 113 D C 2.216 178.421 176.300 -0.158 0.000 0.997 113 D CA 1.439 55.323 54.000 -0.195 0.000 0.834 113 D CB -0.059 40.754 40.800 0.022 0.000 0.956 113 D HN 0.222 nan 8.370 nan 0.000 0.448 114 R N -0.119 120.334 120.500 -0.078 0.000 2.140 114 R HA -0.181 4.159 4.340 -0.000 0.000 0.250 114 R C 2.505 178.743 176.300 -0.105 0.000 1.150 114 R CA 0.901 56.994 56.100 -0.012 0.000 0.966 114 R CB -0.949 29.419 30.300 0.113 0.000 0.869 114 R HN 0.388 nan 8.270 nan 0.000 0.445 115 L N -1.026 120.017 121.223 -0.301 0.000 2.068 115 L HA -0.030 4.310 4.340 -0.000 0.000 0.204 115 L C 2.601 179.279 176.870 -0.320 0.000 1.076 115 L CA 1.301 55.900 54.840 -0.401 0.000 0.753 115 L CB -0.899 40.723 42.059 -0.727 0.000 0.910 115 L HN 0.304 nan 8.230 nan 0.000 0.439 116 G N -0.841 107.724 108.800 -0.391 0.000 2.440 116 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 116 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 116 G C 1.486 176.335 174.900 -0.085 0.000 1.154 116 G CA 0.349 45.304 45.100 -0.241 0.000 0.767 116 G HN 0.269 nan 8.290 nan 0.000 0.552 117 Q N -0.673 119.097 119.800 -0.051 0.000 2.124 117 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 117 Q C 2.154 178.179 176.000 0.041 0.000 0.977 117 Q CA 1.081 56.891 55.803 0.012 0.000 0.850 117 Q CB -0.435 28.323 28.738 0.034 0.000 0.901 117 Q HN 0.699 nan 8.270 nan 0.000 0.429 118 Y N 0.627 120.856 120.300 -0.118 0.000 2.184 118 Y HA -0.159 4.390 4.550 -0.000 0.000 0.290 118 Y C 2.257 178.073 175.900 -0.139 0.000 1.129 118 Y CA 0.992 59.028 58.100 -0.106 0.000 1.144 118 Y CB -0.082 38.265 38.460 -0.189 0.000 0.995 118 Y HN -0.171 nan 8.280 nan 0.000 0.513 119 V N 0.807 120.600 119.914 -0.202 0.000 2.490 119 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 119 V C 2.417 178.470 176.094 -0.067 0.000 1.061 119 V CA 1.930 64.026 62.300 -0.340 0.000 1.064 119 V CB -0.658 30.981 31.823 -0.307 0.000 0.670 119 V HN 0.447 nan 8.190 nan 0.000 0.461 120 Q N 0.442 120.221 119.800 -0.036 0.000 1.967 120 Q HA -0.306 4.034 4.340 -0.000 0.000 0.210 120 Q C 2.442 178.445 176.000 0.004 0.000 1.005 120 Q CA 2.709 58.509 55.803 -0.004 0.000 0.862 120 Q CB -0.874 27.861 28.738 -0.005 0.000 0.939 120 Q HN 0.574 nan 8.270 nan 0.000 0.417 121 A N 0.745 123.563 122.820 -0.003 0.000 1.929 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 121 A C 1.457 179.023 177.584 -0.030 0.000 1.211 121 A CA 2.292 54.315 52.037 -0.024 0.000 0.657 121 A CB -1.435 17.544 19.000 -0.034 0.000 0.827 121 A HN 0.653 nan 8.150 nan 0.000 0.462 122 H N 0.051 119.128 119.070 0.011 0.000 2.898 122 H HA 0.186 4.742 4.556 -0.000 0.000 0.291 122 H C 1.344 176.708 175.328 0.061 0.000 1.101 122 H CA 1.145 57.258 56.048 0.107 0.000 1.210 122 H CB -0.480 29.427 29.762 0.242 0.000 1.278 122 H HN 0.681 nan 8.280 nan 0.000 0.640 123 T N -4.680 109.898 114.554 0.040 0.000 3.080 123 T HA 0.161 4.511 4.350 -0.000 0.000 0.280 123 T C 1.415 176.025 174.700 -0.149 0.000 0.926 123 T CA -0.202 61.891 62.100 -0.012 0.000 0.883 123 T CB -0.069 68.805 68.868 0.008 0.000 1.194 123 T HN 0.229 nan 8.240 nan 0.000 0.541 124 L N -0.447 120.573 121.223 -0.339 0.000 2.168 124 L HA 0.375 4.715 4.340 -0.000 0.000 0.203 124 L C 0.243 176.706 176.870 -0.678 0.000 1.078 124 L CA 0.319 54.767 54.840 -0.652 0.000 0.780 124 L CB -0.162 41.243 42.059 -1.089 0.000 0.939 124 L HN 0.260 nan 8.230 nan 0.000 0.451 125 Y N -0.133 120.112 120.300 -0.092 0.000 2.457 125 Y HA 0.223 4.773 4.550 -0.000 0.000 0.333 125 Y C 1.291 177.155 175.900 -0.061 0.000 1.119 125 Y CA -1.263 56.787 58.100 -0.084 0.000 1.143 125 Y CB 0.238 38.641 38.460 -0.095 0.000 1.230 125 Y HN -0.045 nan 8.280 nan 0.000 0.469 126 N N -0.463 118.294 118.700 0.095 0.000 2.333 126 N HA -0.108 4.631 4.740 -0.000 0.000 0.178 126 N C 0.987 176.532 175.510 0.058 0.000 1.018 126 N CA 1.059 54.139 53.050 0.049 0.000 0.882 126 N CB -0.449 38.052 38.487 0.022 0.000 0.984 126 N HN 0.523 nan 8.380 nan 0.000 0.434 127 S N 0.505 116.242 115.700 0.061 0.000 2.500 127 S HA -0.002 4.468 4.470 -0.000 0.000 0.239 127 S C 1.094 175.715 174.600 0.034 0.000 0.989 127 S CA 0.533 58.751 58.200 0.030 0.000 0.951 127 S CB -0.342 62.857 63.200 -0.002 0.000 0.759 127 S HN 0.441 nan 8.310 nan 0.000 0.523 128 V N -0.661 119.293 119.914 0.067 0.000 2.994 128 V HA 0.623 4.742 4.120 -0.000 0.000 0.318 128 V C -0.240 175.920 176.094 0.110 0.000 1.085 128 V CA -1.490 60.863 62.300 0.089 0.000 0.998 128 V CB 1.766 33.641 31.823 0.087 0.000 1.063 128 V HN 0.060 nan 8.190 nan 0.000 0.447 129 R N 1.999 122.570 120.500 0.119 0.000 2.338 129 R HA 0.543 4.883 4.340 -0.000 0.000 0.317 129 R C -2.695 173.665 176.300 0.100 0.000 0.968 129 R CA -1.925 54.223 56.100 0.080 0.000 0.849 129 R CB 1.663 31.975 30.300 0.020 0.000 1.128 129 R HN 0.614 nan 8.270 nan 0.000 0.448 130 P HA -0.099 nan 4.420 nan 0.000 0.265 130 P C -0.888 176.467 177.300 0.093 0.000 1.187 130 P CA 0.314 63.507 63.100 0.156 0.000 0.766 130 P CB 0.266 32.034 31.700 0.113 0.000 0.820 131 F N 1.493 121.427 119.950 -0.027 0.000 2.502 131 F HA 0.217 4.744 4.527 -0.000 0.000 0.371 131 F C 1.759 177.553 175.800 -0.008 0.000 1.083 131 F CA 0.637 58.594 58.000 -0.071 0.000 1.174 131 F CB -0.119 38.785 39.000 -0.161 0.000 1.096 131 F HN 0.304 nan 8.300 nan 0.000 0.545 132 G N 4.066 112.880 108.800 0.024 0.000 3.581 132 G HA2 0.435 4.395 3.960 -0.000 0.000 0.255 132 G HA3 0.435 4.395 3.960 -0.000 0.000 0.255 132 G C -0.769 174.193 174.900 0.102 0.000 1.121 132 G CA 0.062 45.202 45.100 0.065 0.000 1.739 132 G HN 0.619 nan 8.290 nan 0.000 0.646 133 V N -3.671 116.327 119.914 0.141 0.000 3.077 133 V HA 0.790 4.910 4.120 -0.000 0.000 0.299 133 V C -0.697 175.489 176.094 0.153 0.000 1.276 133 V CA -1.069 61.328 62.300 0.161 0.000 0.993 133 V CB 1.634 33.558 31.823 0.169 0.000 1.076 133 V HN 0.028 nan 8.190 nan 0.000 0.434 134 S N 1.348 117.149 115.700 0.169 0.000 2.475 134 S HA 0.866 5.336 4.470 -0.000 0.000 0.298 134 S C -0.226 174.496 174.600 0.204 0.000 1.119 134 S CA -0.236 58.062 58.200 0.163 0.000 1.085 134 S CB 1.390 64.675 63.200 0.141 0.000 1.028 134 S HN 1.078 nan 8.310 nan 0.000 0.489 135 T N 4.098 118.780 114.554 0.214 0.000 2.881 135 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 135 T C -0.602 174.350 174.700 0.419 0.000 1.000 135 T CA -0.424 61.841 62.100 0.274 0.000 0.978 135 T CB 0.806 69.732 68.868 0.098 0.000 0.997 135 T HN 0.464 nan 8.240 nan 0.000 0.443 136 I N 4.081 124.896 120.570 0.408 0.000 2.493 136 I HA 0.786 4.956 4.170 -0.000 0.000 0.298 136 I C -0.686 175.759 176.117 0.547 0.000 0.998 136 I CA -1.027 60.512 61.300 0.399 0.000 1.137 136 I CB 1.361 39.535 38.000 0.290 0.000 1.310 136 I HN 0.769 nan 8.210 nan 0.000 0.445 137 F N 2.467 122.589 119.950 0.287 0.000 2.900 137 F HA 0.880 5.407 4.527 -0.000 0.000 0.321 137 F C -0.368 175.792 175.800 0.600 0.000 1.160 137 F CA -0.697 57.426 58.000 0.206 0.000 0.890 137 F CB 1.221 40.222 39.000 0.002 0.000 1.334 137 F HN 0.646 nan 8.300 nan 0.000 0.459 138 G N -0.862 108.442 108.800 0.840 0.000 2.428 138 G HA2 0.739 4.699 3.960 -0.000 0.000 0.304 138 G HA3 0.739 4.699 3.960 -0.000 0.000 0.304 138 G C -1.032 174.205 174.900 0.562 0.000 1.303 138 G CA -0.045 45.434 45.100 0.631 0.000 0.825 138 G HN 2.029 nan 8.290 nan 0.000 0.484 139 G N -2.354 106.686 108.800 0.400 0.000 2.335 139 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 139 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 139 G C -0.828 174.192 174.900 0.201 0.000 1.261 139 G CA 0.795 46.073 45.100 0.297 0.000 0.871 139 G HN 1.568 nan 8.290 nan 0.000 0.491 140 V N -0.487 119.477 119.914 0.084 0.000 4.850 140 V HA 0.965 5.085 4.120 -0.000 0.000 0.283 140 V C 0.367 176.452 176.094 -0.014 0.000 1.437 140 V CA 0.798 63.139 62.300 0.068 0.000 0.825 140 V CB 1.247 33.088 31.823 0.031 0.000 1.338 140 V HN 1.506 nan 8.190 nan 0.000 0.445 141 D N -2.122 118.270 120.400 -0.013 0.000 5.321 141 D HA -0.050 4.590 4.640 -0.000 0.000 0.375 141 D C 0.644 176.954 176.300 0.016 0.000 1.837 141 D CA 0.063 54.044 54.000 -0.031 0.000 1.068 141 D CB -0.218 40.566 40.800 -0.027 0.000 1.460 141 D HN 0.372 nan 8.370 nan 0.000 0.672 142 K N 0.373 120.796 120.400 0.038 0.000 2.161 142 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 142 K C 0.423 177.049 176.600 0.044 0.000 1.035 142 K CA 1.058 57.366 56.287 0.035 0.000 0.970 142 K CB -0.512 32.008 32.500 0.035 0.000 0.866 142 K HN 0.593 nan 8.250 nan 0.000 0.461 143 N N 0.691 119.435 118.700 0.073 0.000 3.111 143 N HA 0.215 4.955 4.740 -0.000 0.000 0.302 143 N C 0.307 175.835 175.510 0.030 0.000 1.317 143 N CA 0.167 53.254 53.050 0.060 0.000 1.151 143 N CB 0.232 38.764 38.487 0.075 0.000 1.456 143 N HN 0.394 nan 8.380 nan 0.000 0.547 144 G N -0.269 108.540 108.800 0.015 0.000 2.782 144 G HA2 0.009 3.969 3.960 -0.000 0.000 0.228 144 G HA3 0.009 3.969 3.960 -0.000 0.000 0.228 144 G C -0.491 174.408 174.900 -0.001 0.000 1.372 144 G CA -0.547 44.526 45.100 -0.045 0.000 0.862 144 G HN 0.738 nan 8.290 nan 0.000 0.547 145 A N 0.024 122.814 122.820 -0.051 0.000 2.293 145 A HA 0.893 5.213 4.320 -0.000 0.000 0.302 145 A C -0.048 177.516 177.584 -0.032 0.000 1.119 145 A CA 0.266 52.353 52.037 0.083 0.000 0.823 145 A CB 0.909 19.933 19.000 0.040 0.000 1.097 145 A HN 1.431 nan 8.150 nan 0.000 0.491 146 H N -0.972 118.137 119.070 0.065 0.000 2.949 146 H HA 0.811 5.366 4.556 -0.000 0.000 0.356 146 H C -1.216 174.146 175.328 0.058 0.000 1.212 146 H CA -0.741 55.325 56.048 0.030 0.000 1.136 146 H CB 1.560 31.399 29.762 0.128 0.000 1.869 146 H HN 0.678 nan 8.280 nan 0.000 0.556 147 L N 1.177 122.432 121.223 0.054 0.000 2.588 147 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 147 L C -1.985 174.853 176.870 -0.053 0.000 0.935 147 L CA -0.368 54.518 54.840 0.077 0.000 0.891 147 L CB 1.007 43.096 42.059 0.051 0.000 1.318 147 L HN 0.591 nan 8.230 nan 0.000 0.409 148 Y N 3.693 123.839 120.300 -0.256 0.000 2.698 148 Y HA 0.755 5.305 4.550 -0.000 0.000 0.332 148 Y C -0.413 175.345 175.900 -0.237 0.000 1.119 148 Y CA -1.038 56.980 58.100 -0.137 0.000 1.109 148 Y CB 1.945 40.216 38.460 -0.315 0.000 1.308 148 Y HN 0.505 nan 8.280 nan 0.000 0.499 149 M N 2.484 122.305 119.600 0.369 0.000 2.164 149 M HA 0.346 4.826 4.480 -0.000 0.000 0.260 149 M C -2.354 174.181 176.300 0.393 0.000 0.974 149 M CA -0.777 54.666 55.300 0.238 0.000 1.020 149 M CB 0.960 33.459 32.600 -0.168 0.000 1.903 149 M HN 0.574 nan 8.290 nan 0.000 0.469 150 L N 4.904 126.364 121.223 0.395 0.000 2.276 150 L HA 0.542 4.882 4.340 -0.000 0.000 0.286 150 L C -0.355 176.632 176.870 0.195 0.000 1.061 150 L CA 0.552 55.565 54.840 0.287 0.000 0.807 150 L CB 1.046 43.199 42.059 0.156 0.000 1.177 150 L HN 0.667 nan 8.230 nan 0.000 0.429 151 E N 5.631 125.941 120.200 0.184 0.000 2.239 151 E HA 0.315 4.665 4.350 -0.000 0.000 0.261 151 E C -1.967 174.705 176.600 0.120 0.000 1.016 151 E CA -1.683 54.808 56.400 0.152 0.000 0.882 151 E CB 0.969 30.768 29.700 0.165 0.000 1.190 151 E HN 0.437 nan 8.360 nan 0.000 0.415 152 P HA -0.136 nan 4.420 nan 0.000 0.217 152 P C 0.921 178.285 177.300 0.107 0.000 1.148 152 P CA 1.376 64.554 63.100 0.130 0.000 0.828 152 P CB 0.231 32.009 31.700 0.131 0.000 0.783 153 S N -1.990 113.767 115.700 0.096 0.000 2.447 153 S HA 0.072 4.542 4.470 -0.000 0.000 0.233 153 S C 1.845 176.481 174.600 0.061 0.000 1.006 153 S CA 1.236 59.481 58.200 0.075 0.000 0.957 153 S CB -0.845 62.401 63.200 0.076 0.000 0.773 153 S HN 0.360 nan 8.310 nan 0.000 0.507 154 G N 1.315 110.155 108.800 0.067 0.000 2.234 154 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 154 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 154 G C 0.304 175.274 174.900 0.117 0.000 0.997 154 G CA 0.100 45.233 45.100 0.056 0.000 0.623 154 G HN 0.904 nan 8.290 nan 0.000 0.514 155 S N 0.596 116.336 115.700 0.066 0.000 2.531 155 S HA 0.693 5.163 4.470 -0.000 0.000 0.279 155 S C -0.128 174.475 174.600 0.004 0.000 1.305 155 S CA 0.368 58.529 58.200 -0.065 0.000 1.058 155 S CB 0.846 64.013 63.200 -0.055 0.000 0.899 155 S HN 1.681 nan 8.310 nan 0.000 0.493 156 Y N -0.377 119.700 120.300 -0.372 0.000 2.715 156 Y HA 0.930 5.480 4.550 -0.000 0.000 0.331 156 Y C -1.295 174.303 175.900 -0.503 0.000 1.197 156 Y CA -1.837 56.174 58.100 -0.149 0.000 1.079 156 Y CB 0.817 39.279 38.460 0.004 0.000 1.298 156 Y HN 0.699 nan 8.280 nan 0.000 0.477 157 W N -1.215 120.228 121.300 0.237 0.000 2.826 157 W HA 0.610 5.270 4.660 -0.000 0.000 0.410 157 W C -0.672 175.782 176.519 -0.108 0.000 1.128 157 W CA -1.269 56.019 57.345 -0.096 0.000 1.176 157 W CB 1.289 30.473 29.460 -0.460 0.000 1.475 157 W HN 0.819 nan 8.180 nan 0.000 0.588 158 G N 0.498 109.220 108.800 -0.131 0.000 2.343 158 G HA2 0.636 4.596 3.960 -0.000 0.000 0.319 158 G HA3 0.636 4.596 3.960 -0.000 0.000 0.319 158 G C -1.949 172.711 174.900 -0.399 0.000 1.126 158 G CA -0.201 44.656 45.100 -0.405 0.000 0.889 158 G HN 0.266 nan 8.290 nan 0.000 0.457 159 Y N -0.055 120.183 120.300 -0.103 0.000 2.630 159 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 159 Y C 1.283 177.137 175.900 -0.076 0.000 1.051 159 Y CA -1.315 56.752 58.100 -0.055 0.000 1.121 159 Y CB 2.214 40.671 38.460 -0.004 0.000 1.299 159 Y HN 0.483 nan 8.280 nan 0.000 0.498 160 K N 0.618 121.084 120.400 0.111 0.000 2.365 160 K HA 0.376 4.696 4.320 -0.000 0.000 0.197 160 K C 0.213 176.830 176.600 0.029 0.000 1.042 160 K CA 0.646 56.952 56.287 0.032 0.000 0.987 160 K CB 0.421 32.929 32.500 0.014 0.000 0.779 160 K HN 0.782 nan 8.250 nan 0.000 0.484 161 G N 0.128 108.967 108.800 0.066 0.000 2.596 161 G HA2 0.543 4.503 3.960 -0.000 0.000 0.296 161 G HA3 0.543 4.503 3.960 -0.000 0.000 0.296 161 G C -1.906 172.989 174.900 -0.008 0.000 1.513 161 G CA -0.494 44.614 45.100 0.013 0.000 0.851 161 G HN 0.106 nan 8.290 nan 0.000 0.548 162 A N -0.243 122.535 122.820 -0.070 0.000 2.435 162 A HA 1.150 5.470 4.320 -0.000 0.000 0.296 162 A C -0.146 177.385 177.584 -0.088 0.000 1.147 162 A CA -0.146 51.775 52.037 -0.193 0.000 0.775 162 A CB 1.887 20.647 19.000 -0.400 0.000 1.340 162 A HN 2.618 nan 8.150 nan 0.000 0.427 163 A N -0.111 122.646 122.820 -0.105 0.000 2.577 163 A HA 0.829 5.149 4.320 -0.000 0.000 0.297 163 A C -0.449 177.125 177.584 -0.017 0.000 1.060 163 A CA 0.212 52.230 52.037 -0.030 0.000 0.697 163 A CB 0.882 19.874 19.000 -0.012 0.000 1.281 163 A HN 1.932 nan 8.150 nan 0.000 0.402 164 T N -0.874 113.690 114.554 0.015 0.000 2.671 164 T HA 0.947 5.297 4.350 -0.000 0.000 0.300 164 T C 0.419 175.138 174.700 0.031 0.000 1.238 164 T CA -0.020 62.099 62.100 0.032 0.000 1.020 164 T CB 0.702 69.605 68.868 0.058 0.000 1.503 164 T HN 2.720 nan 8.240 nan 0.000 0.497 165 G N 0.327 109.149 108.800 0.037 0.000 2.787 165 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.685 165 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.685 165 G C 0.334 175.239 174.900 0.008 0.000 1.437 165 G CA 0.250 45.364 45.100 0.024 0.000 0.872 165 G HN 0.958 nan 8.290 nan 0.000 0.566 166 K N -0.015 120.383 120.400 -0.004 0.000 2.152 166 K HA -0.289 4.031 4.320 -0.000 0.000 0.206 166 K C 1.787 178.375 176.600 -0.019 0.000 0.754 166 K CA 2.529 58.804 56.287 -0.019 0.000 1.053 166 K CB -0.718 31.756 32.500 -0.043 0.000 0.869 166 K HN 1.480 nan 8.250 nan 0.000 0.660 167 G N 0.564 109.346 108.800 -0.030 0.000 2.857 167 G HA2 0.177 4.137 3.960 -0.000 0.000 0.326 167 G HA3 0.177 4.137 3.960 -0.000 0.000 0.326 167 G C 0.656 175.549 174.900 -0.010 0.000 0.950 167 G CA -0.436 44.650 45.100 -0.024 0.000 1.400 167 G HN 0.416 nan 8.290 nan 0.000 0.473 168 R N 1.079 121.579 120.500 0.000 0.000 2.140 168 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 168 R C 1.475 177.778 176.300 0.007 0.000 1.059 168 R CA 0.509 56.613 56.100 0.006 0.000 1.000 168 R CB -0.116 30.191 30.300 0.013 0.000 0.910 168 R HN 0.375 nan 8.270 nan 0.000 0.455 169 Q N 1.851 121.655 119.800 0.007 0.000 2.084 169 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 169 Q C 2.221 178.225 176.000 0.007 0.000 0.978 169 Q CA 2.338 58.145 55.803 0.007 0.000 0.844 169 Q CB -0.307 28.435 28.738 0.006 0.000 0.898 169 Q HN 0.325 nan 8.270 nan 0.000 0.426 170 S N 1.290 116.993 115.700 0.005 0.000 2.392 170 S HA -0.299 4.171 4.470 -0.000 0.000 0.225 170 S C 2.102 176.710 174.600 0.015 0.000 1.041 170 S CA 1.481 59.687 58.200 0.010 0.000 1.100 170 S CB -0.956 62.249 63.200 0.009 0.000 1.029 170 S HN 0.570 nan 8.310 nan 0.000 0.424 171 A N 1.432 124.261 122.820 0.015 0.000 2.019 171 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 171 A C 2.080 179.670 177.584 0.010 0.000 1.164 171 A CA 1.511 53.558 52.037 0.017 0.000 0.644 171 A CB -0.455 18.556 19.000 0.018 0.000 0.805 171 A HN 0.463 nan 8.150 nan 0.000 0.449 172 K N -0.418 119.987 120.400 0.007 0.000 1.973 172 K HA -0.075 4.244 4.320 -0.000 0.000 0.212 172 K C 2.344 178.945 176.600 0.002 0.000 1.047 172 K CA 1.242 57.532 56.287 0.006 0.000 0.937 172 K CB -0.373 32.133 32.500 0.010 0.000 0.721 172 K HN 0.399 nan 8.250 nan 0.000 0.440 173 A N 1.543 124.363 122.820 0.001 0.000 2.024 173 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 173 A C 1.889 179.465 177.584 -0.013 0.000 1.164 173 A CA 1.512 53.545 52.037 -0.007 0.000 0.643 173 A CB -0.321 18.677 19.000 -0.003 0.000 0.806 173 A HN 0.240 nan 8.150 nan 0.000 0.451 174 E N -0.017 120.181 120.200 -0.003 0.000 2.106 174 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 174 E C 1.986 178.580 176.600 -0.009 0.000 0.984 174 E CA 0.818 57.218 56.400 -0.001 0.000 0.806 174 E CB -0.314 29.396 29.700 0.017 0.000 0.750 174 E HN 0.701 nan 8.360 nan 0.000 0.458 175 L N 0.415 121.635 121.223 -0.006 0.000 2.240 175 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 175 L C 2.332 179.189 176.870 -0.022 0.000 1.106 175 L CA 0.566 55.402 54.840 -0.006 0.000 0.793 175 L CB -0.209 41.850 42.059 0.002 0.000 0.927 175 L HN 0.031 nan 8.230 nan 0.000 0.446 176 E N 0.965 121.148 120.200 -0.029 0.000 2.033 176 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 176 E C 2.083 178.627 176.600 -0.094 0.000 1.011 176 E CA 1.556 57.929 56.400 -0.045 0.000 0.815 176 E CB 0.041 29.718 29.700 -0.038 0.000 0.755 176 E HN 0.239 nan 8.360 nan 0.000 0.451 177 K N -0.037 120.282 120.400 -0.135 0.000 1.988 177 K HA -0.216 4.104 4.320 -0.000 0.000 0.221 177 K C 2.220 178.604 176.600 -0.360 0.000 1.053 177 K CA 1.956 58.066 56.287 -0.296 0.000 0.959 177 K CB -0.638 31.702 32.500 -0.266 0.000 0.728 177 K HN 0.110 nan 8.250 nan 0.000 0.447 178 L N 0.918 122.041 121.223 -0.167 0.000 2.085 178 L HA -0.328 4.012 4.340 -0.000 0.000 0.218 178 L C 2.417 179.275 176.870 -0.021 0.000 1.080 178 L CA 1.336 56.180 54.840 0.006 0.000 0.776 178 L CB -1.254 40.860 42.059 0.092 0.000 0.891 178 L HN 0.058 nan 8.230 nan 0.000 0.437 179 V N 0.622 120.507 119.914 -0.048 0.000 2.231 179 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 179 V C 2.322 178.392 176.094 -0.039 0.000 1.058 179 V CA 2.448 64.731 62.300 -0.029 0.000 1.022 179 V CB -0.739 31.063 31.823 -0.036 0.000 0.640 179 V HN 0.583 nan 8.190 nan 0.000 0.445 180 D N -1.189 119.165 120.400 -0.077 0.000 2.149 180 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 180 D C 1.888 178.228 176.300 0.066 0.000 0.972 180 D CA 1.671 55.670 54.000 -0.002 0.000 0.835 180 D CB -0.503 40.319 40.800 0.037 0.000 0.966 180 D HN 0.665 nan 8.370 nan 0.000 0.476 181 H N -0.442 118.456 119.070 -0.287 0.000 2.512 181 H HA 0.050 4.606 4.556 -0.000 0.000 0.279 181 H C 0.285 175.278 175.328 -0.559 0.000 0.999 181 H CA 0.565 56.333 56.048 -0.467 0.000 1.283 181 H CB 0.357 29.749 29.762 -0.618 0.000 1.421 181 H HN 0.226 nan 8.280 nan 0.000 0.554 182 H N 0.233 119.368 119.070 0.109 0.000 2.439 182 H HA 0.131 4.687 4.556 -0.000 0.000 0.230 182 H C -2.161 173.182 175.328 0.025 0.000 1.420 182 H CA -2.017 54.062 56.048 0.052 0.000 1.305 182 H CB 0.415 30.197 29.762 0.033 0.000 1.667 182 H HN 0.376 nan 8.280 nan 0.000 0.515 183 P HA -0.021 nan 4.420 nan 0.000 0.258 183 P C -0.086 177.234 177.300 0.034 0.000 1.319 183 P CA 0.510 63.631 63.100 0.035 0.000 0.785 183 P CB 0.101 31.810 31.700 0.015 0.000 1.252 184 E N -0.866 119.367 120.200 0.055 0.000 2.812 184 E HA 0.458 4.808 4.350 -0.000 0.000 0.211 184 E C 0.571 177.190 176.600 0.031 0.000 0.986 184 E CA -0.624 55.797 56.400 0.035 0.000 1.119 184 E CB -0.335 29.386 29.700 0.035 0.000 1.046 184 E HN 0.093 nan 8.360 nan 0.000 0.474 185 G N 1.202 110.025 108.800 0.039 0.000 3.285 185 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 185 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 185 G C -0.619 174.287 174.900 0.011 0.000 0.938 185 G CA -0.516 44.594 45.100 0.018 0.000 0.778 185 G HN 0.267 nan 8.290 nan 0.000 0.515 186 L N 2.977 124.191 121.223 -0.015 0.000 2.439 186 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 186 L C 1.512 178.332 176.870 -0.083 0.000 1.179 186 L CA 0.622 55.403 54.840 -0.099 0.000 0.828 186 L CB 1.018 42.984 42.059 -0.154 0.000 1.106 186 L HN 1.572 nan 8.230 nan 0.000 0.467 187 S N 3.621 119.259 115.700 -0.104 0.000 2.558 187 S HA 0.173 4.643 4.470 -0.000 0.000 0.293 187 S C 1.403 175.980 174.600 -0.037 0.000 1.292 187 S CA -0.125 58.039 58.200 -0.061 0.000 1.063 187 S CB 0.498 63.660 63.200 -0.064 0.000 0.831 187 S HN 1.018 nan 8.310 nan 0.000 0.499 188 A N 3.732 126.558 122.820 0.010 0.000 1.896 188 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 188 A C 2.302 179.956 177.584 0.117 0.000 1.206 188 A CA 2.236 54.322 52.037 0.082 0.000 0.647 188 A CB -1.014 18.044 19.000 0.097 0.000 0.828 188 A HN 0.886 nan 8.150 nan 0.000 0.455 189 R N -0.424 120.118 120.500 0.070 0.000 2.088 189 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 189 R C 2.219 178.440 176.300 -0.133 0.000 1.136 189 R CA 1.946 58.044 56.100 -0.002 0.000 0.926 189 R CB -0.706 29.586 30.300 -0.012 0.000 0.837 189 R HN 0.624 nan 8.270 nan 0.000 0.429 190 E N -0.226 119.876 120.200 -0.162 0.000 2.219 190 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 190 E C 1.676 178.132 176.600 -0.241 0.000 0.998 190 E CA 1.195 57.436 56.400 -0.264 0.000 0.818 190 E CB -0.116 29.442 29.700 -0.236 0.000 0.741 190 E HN 0.443 nan 8.360 nan 0.000 0.477 191 A N 0.585 123.312 122.820 -0.154 0.000 1.873 191 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 191 A C 2.467 179.966 177.584 -0.143 0.000 1.193 191 A CA 1.938 53.904 52.037 -0.118 0.000 0.629 191 A CB -0.866 18.105 19.000 -0.049 0.000 0.826 191 A HN 0.167 nan 8.150 nan 0.000 0.447 192 V N 1.874 121.679 119.914 -0.181 0.000 2.215 192 V HA -0.376 3.744 4.120 -0.000 0.000 0.246 192 V C 2.537 178.494 176.094 -0.227 0.000 1.047 192 V CA 2.610 64.762 62.300 -0.246 0.000 0.999 192 V CB -1.231 30.346 31.823 -0.411 0.000 0.635 192 V HN 0.823 nan 8.190 nan 0.000 0.450 193 K N 0.510 120.726 120.400 -0.306 0.000 2.218 193 K HA -0.326 3.994 4.320 -0.000 0.000 0.205 193 K C 2.063 178.507 176.600 -0.260 0.000 1.046 193 K CA 2.177 58.255 56.287 -0.349 0.000 0.933 193 K CB -0.337 31.721 32.500 -0.736 0.000 0.728 193 K HN 0.447 nan 8.250 nan 0.000 0.454 194 Q N 1.280 120.939 119.800 -0.235 0.000 2.096 194 Q HA 0.046 4.386 4.340 -0.000 0.000 0.197 194 Q C 2.156 178.129 176.000 -0.046 0.000 0.964 194 Q CA 1.821 57.550 55.803 -0.123 0.000 0.838 194 Q CB -0.345 28.319 28.738 -0.123 0.000 0.906 194 Q HN 0.411 nan 8.270 nan 0.000 0.444 195 A N 0.503 123.289 122.820 -0.058 0.000 1.902 195 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 195 A C 2.302 179.909 177.584 0.038 0.000 1.181 195 A CA 1.964 53.994 52.037 -0.013 0.000 0.623 195 A CB -1.234 17.745 19.000 -0.034 0.000 0.818 195 A HN 0.496 nan 8.150 nan 0.000 0.443 196 A N 0.058 122.890 122.820 0.020 0.000 1.917 196 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 196 A C 2.135 179.836 177.584 0.196 0.000 1.182 196 A CA 2.358 54.452 52.037 0.096 0.000 0.633 196 A CB -0.489 18.529 19.000 0.030 0.000 0.819 196 A HN 0.654 nan 8.150 nan 0.000 0.448 197 K N -0.204 120.265 120.400 0.114 0.000 1.991 197 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 197 K C 1.789 178.499 176.600 0.182 0.000 1.045 197 K CA 1.484 57.851 56.287 0.133 0.000 0.937 197 K CB -0.422 32.130 32.500 0.087 0.000 0.720 197 K HN 0.427 nan 8.250 nan 0.000 0.438 198 I N 1.774 122.415 120.570 0.118 0.000 2.381 198 I HA -0.316 3.854 4.170 -0.000 0.000 0.255 198 I C 2.160 178.348 176.117 0.118 0.000 1.140 198 I CA 0.763 62.123 61.300 0.098 0.000 1.404 198 I CB -0.382 37.652 38.000 0.058 0.000 1.075 198 I HN 0.275 nan 8.210 nan 0.000 0.433 199 I N -0.056 120.610 120.570 0.160 0.000 2.141 199 I HA -0.256 3.914 4.170 -0.000 0.000 0.236 199 I C 2.571 178.780 176.117 0.152 0.000 1.071 199 I CA 1.755 63.138 61.300 0.138 0.000 1.345 199 I CB -1.123 36.979 38.000 0.170 0.000 1.066 199 I HN 0.140 nan 8.210 nan 0.000 0.406 200 Y N 1.292 121.684 120.300 0.154 0.000 2.062 200 Y HA -0.311 4.239 4.550 -0.000 0.000 0.276 200 Y C 2.478 178.462 175.900 0.139 0.000 1.189 200 Y CA 1.764 59.980 58.100 0.194 0.000 1.130 200 Y CB -0.706 37.857 38.460 0.172 0.000 0.959 200 Y HN 0.098 nan 8.280 nan 0.000 0.499 201 L N -0.650 120.736 121.223 0.272 0.000 2.042 201 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 201 L C 2.509 179.433 176.870 0.091 0.000 1.076 201 L CA 2.001 56.938 54.840 0.161 0.000 0.749 201 L CB -2.002 40.130 42.059 0.120 0.000 0.893 201 L HN 0.226 nan 8.230 nan 0.000 0.432 202 A N -1.492 121.365 122.820 0.062 0.000 2.167 202 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 202 A C 2.193 179.743 177.584 -0.057 0.000 1.151 202 A CA 1.082 53.120 52.037 0.003 0.000 0.735 202 A CB -0.959 18.042 19.000 0.002 0.000 0.802 202 A HN 0.623 nan 8.150 nan 0.000 0.467 203 H N 0.080 119.033 119.070 -0.195 0.000 2.462 203 H HA 0.021 4.577 4.556 -0.000 0.000 0.292 203 H C 0.894 176.087 175.328 -0.225 0.000 1.049 203 H CA 1.342 57.174 56.048 -0.360 0.000 1.334 203 H CB -0.185 29.122 29.762 -0.758 0.000 1.404 203 H HN 0.326 nan 8.280 nan 0.000 0.544 204 E N 0.684 120.716 120.200 -0.280 0.000 3.683 204 E HA -0.105 4.245 4.350 -0.000 0.000 0.238 204 E C -0.063 176.395 176.600 -0.237 0.000 1.382 204 E CA 0.849 57.110 56.400 -0.232 0.000 1.291 204 E CB -0.475 29.201 29.700 -0.041 0.000 1.188 204 E HN 0.633 nan 8.360 nan 0.000 0.415 205 D N -1.346 118.838 120.400 -0.360 0.000 2.212 205 D HA 0.025 4.665 4.640 -0.000 0.000 0.311 205 D C 0.263 176.413 176.300 -0.251 0.000 1.091 205 D CA 0.006 53.869 54.000 -0.229 0.000 0.910 205 D CB -0.001 40.691 40.800 -0.180 0.000 1.707 205 D HN 0.219 nan 8.370 nan 0.000 0.522 206 N N 2.223 120.672 118.700 -0.418 0.000 2.295 206 N HA -0.001 4.739 4.740 -0.000 0.000 0.221 206 N C 1.818 177.148 175.510 -0.300 0.000 1.129 206 N CA -0.120 52.752 53.050 -0.297 0.000 0.836 206 N CB 0.639 38.985 38.487 -0.236 0.000 1.040 206 N HN 0.141 nan 8.380 nan 0.000 0.494 207 K N 1.433 121.614 120.400 -0.366 0.000 2.127 207 K HA -0.251 4.068 4.320 -0.000 0.000 0.208 207 K C 0.750 177.395 176.600 0.075 0.000 1.047 207 K CA 1.748 57.978 56.287 -0.096 0.000 0.927 207 K CB -0.128 32.326 32.500 -0.076 0.000 0.716 207 K HN 0.218 nan 8.250 nan 0.000 0.450 208 E N 1.217 121.432 120.200 0.024 0.000 2.274 208 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 208 E C 0.395 177.038 176.600 0.071 0.000 0.996 208 E CA 0.954 57.381 56.400 0.045 0.000 0.840 208 E CB -0.068 29.642 29.700 0.018 0.000 0.772 208 E HN 0.196 nan 8.360 nan 0.000 0.491 209 K N 1.823 122.276 120.400 0.089 0.000 2.293 209 K HA 0.106 4.426 4.320 -0.000 0.000 0.267 209 K C -0.663 176.070 176.600 0.222 0.000 1.010 209 K CA -0.496 55.861 56.287 0.117 0.000 0.875 209 K CB 0.882 33.430 32.500 0.081 0.000 1.106 209 K HN -0.102 nan 8.250 nan 0.000 0.450 210 D N 2.539 123.046 120.400 0.179 0.000 2.363 210 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 210 D C -0.302 176.153 176.300 0.260 0.000 1.236 210 D CA 0.382 54.499 54.000 0.195 0.000 0.927 210 D CB 0.412 41.256 40.800 0.073 0.000 1.150 210 D HN 0.392 nan 8.370 nan 0.000 0.458 211 F N -1.213 118.666 119.950 -0.118 0.000 2.745 211 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 211 F C -1.338 174.380 175.800 -0.136 0.000 1.155 211 F CA -1.119 56.807 58.000 -0.124 0.000 0.937 211 F CB 1.232 40.137 39.000 -0.160 0.000 1.361 211 F HN 0.193 nan 8.300 nan 0.000 0.472 212 E N 1.813 121.909 120.200 -0.173 0.000 2.216 212 E HA 0.515 4.865 4.350 -0.000 0.000 0.260 212 E C -2.073 174.491 176.600 -0.061 0.000 0.880 212 E CA -1.000 55.265 56.400 -0.226 0.000 0.765 212 E CB 1.931 31.590 29.700 -0.069 0.000 1.174 212 E HN 0.803 nan 8.360 nan 0.000 0.417 213 L N 3.692 124.826 121.223 -0.148 0.000 2.326 213 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 213 L C -0.704 176.195 176.870 0.048 0.000 1.092 213 L CA 0.155 55.019 54.840 0.040 0.000 0.810 213 L CB 1.349 43.440 42.059 0.053 0.000 1.153 213 L HN 0.616 nan 8.230 nan 0.000 0.439 214 E N 4.844 125.093 120.200 0.081 0.000 2.222 214 E HA 0.678 5.028 4.350 -0.000 0.000 0.267 214 E C -1.466 175.163 176.600 0.049 0.000 0.884 214 E CA -0.589 55.864 56.400 0.088 0.000 0.764 214 E CB 1.306 31.084 29.700 0.129 0.000 1.169 214 E HN 0.640 nan 8.360 nan 0.000 0.413 215 I N 1.370 121.941 120.570 0.002 0.000 2.686 215 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 215 I C -0.500 175.515 176.117 -0.171 0.000 1.114 215 I CA -0.926 60.338 61.300 -0.061 0.000 1.038 215 I CB 2.019 39.966 38.000 -0.089 0.000 1.238 215 I HN 0.471 nan 8.210 nan 0.000 0.420 216 S N 2.987 118.629 115.700 -0.097 0.000 2.651 216 S HA 0.894 5.364 4.470 -0.000 0.000 0.279 216 S C -1.667 173.119 174.600 0.309 0.000 1.148 216 S CA -0.570 57.600 58.200 -0.050 0.000 0.837 216 S CB 2.734 65.817 63.200 -0.195 0.000 1.138 216 S HN 0.978 nan 8.310 nan 0.000 0.478 217 W N -1.394 119.859 121.300 -0.078 0.000 2.937 217 W HA 0.762 5.422 4.660 -0.000 0.000 0.360 217 W C -2.187 174.359 176.519 0.044 0.000 1.215 217 W CA -1.852 55.500 57.345 0.011 0.000 1.183 217 W CB -0.014 29.415 29.460 -0.052 0.000 1.458 217 W HN 0.858 nan 8.180 nan 0.000 0.574 218 C N 1.764 121.087 119.300 0.039 0.000 2.797 218 C HA 0.868 5.328 4.460 -0.000 0.000 0.306 218 C C -0.260 174.622 174.990 -0.179 0.000 1.207 218 C CA -0.425 58.544 59.018 -0.082 0.000 1.507 218 C CB 1.457 29.278 27.740 0.135 0.000 2.028 218 C HN 0.753 nan 8.230 nan 0.000 0.475 219 S N 0.895 116.458 115.700 -0.229 0.000 2.697 219 S HA 0.231 4.700 4.470 -0.000 0.000 0.313 219 S C -0.242 174.254 174.600 -0.174 0.000 0.954 219 S CA -0.491 57.592 58.200 -0.196 0.000 0.831 219 S CB 0.475 63.512 63.200 -0.271 0.000 1.030 219 S HN 0.854 nan 8.310 nan 0.000 0.466 220 L N 5.174 126.338 121.223 -0.099 0.000 2.201 220 L HA 0.102 4.442 4.340 -0.000 0.000 0.212 220 L C 2.172 178.993 176.870 -0.081 0.000 1.105 220 L CA 2.914 57.710 54.840 -0.073 0.000 0.775 220 L CB -0.637 41.398 42.059 -0.040 0.000 0.913 220 L HN 0.833 nan 8.230 nan 0.000 0.440 221 S N -1.825 113.821 115.700 -0.090 0.000 2.387 221 S HA 0.021 4.491 4.470 -0.000 0.000 0.221 221 S C 1.676 176.212 174.600 -0.107 0.000 1.041 221 S CA 0.409 58.565 58.200 -0.073 0.000 0.959 221 S CB -0.369 62.803 63.200 -0.046 0.000 0.843 221 S HN 0.461 nan 8.310 nan 0.000 0.488 222 E N 1.793 121.871 120.200 -0.203 0.000 2.045 222 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 222 E C 2.541 178.882 176.600 -0.432 0.000 0.968 222 E CA 1.745 57.951 56.400 -0.324 0.000 0.813 222 E CB -1.012 28.331 29.700 -0.596 0.000 0.780 222 E HN 0.766 nan 8.360 nan 0.000 0.455 223 T N -1.777 112.428 114.554 -0.582 0.000 2.978 223 T HA -0.008 4.342 4.350 -0.000 0.000 0.262 223 T C 0.792 175.369 174.700 -0.206 0.000 1.063 223 T CA 0.831 62.658 62.100 -0.454 0.000 1.140 223 T CB -0.127 68.408 68.868 -0.554 0.000 0.886 223 T HN 0.272 nan 8.240 nan 0.000 0.470 224 N N -0.116 118.484 118.700 -0.166 0.000 3.022 224 N HA -0.114 4.626 4.740 -0.000 0.000 0.246 224 N C 0.784 176.265 175.510 -0.048 0.000 1.119 224 N CA 0.298 53.298 53.050 -0.084 0.000 0.681 224 N CB -1.353 37.101 38.487 -0.055 0.000 1.037 224 N HN 0.849 nan 8.380 nan 0.000 0.561 225 G N -1.219 107.550 108.800 -0.052 0.000 2.299 225 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.237 225 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.237 225 G C 0.296 175.217 174.900 0.036 0.000 1.027 225 G CA 0.458 45.556 45.100 -0.005 0.000 0.619 225 G HN 0.322 nan 8.290 nan 0.000 0.513 226 L N 0.526 121.758 121.223 0.015 0.000 2.543 226 L HA 0.554 4.894 4.340 -0.000 0.000 0.231 226 L C 0.919 177.837 176.870 0.080 0.000 1.194 226 L CA -0.819 54.060 54.840 0.066 0.000 0.823 226 L CB 0.484 42.563 42.059 0.033 0.000 1.374 226 L HN 0.323 nan 8.230 nan 0.000 0.507 227 H N 1.402 120.507 119.070 0.058 0.000 2.646 227 H HA 0.388 4.944 4.556 -0.000 0.000 0.328 227 H C -1.472 173.930 175.328 0.124 0.000 0.998 227 H CA -0.729 55.374 56.048 0.093 0.000 1.225 227 H CB 1.057 30.912 29.762 0.154 0.000 1.457 227 H HN 0.408 nan 8.280 nan 0.000 0.505 228 K N 4.605 124.777 120.400 -0.381 0.000 2.328 228 K HA 0.228 4.548 4.320 -0.000 0.000 0.246 228 K C -0.772 175.814 176.600 -0.023 0.000 0.955 228 K CA -0.989 55.244 56.287 -0.090 0.000 0.817 228 K CB 1.852 34.384 32.500 0.053 0.000 1.208 228 K HN 0.312 nan 8.250 nan 0.000 0.432 229 F N 1.393 121.359 119.950 0.026 0.000 2.444 229 F HA 0.060 4.587 4.527 -0.000 0.000 0.360 229 F C 0.572 176.436 175.800 0.107 0.000 1.106 229 F CA -0.366 57.684 58.000 0.085 0.000 1.170 229 F CB 0.666 39.719 39.000 0.088 0.000 1.113 229 F HN 0.059 nan 8.300 nan 0.000 0.521 230 V N 6.215 126.148 119.914 0.031 0.000 2.377 230 V HA 0.109 4.229 4.120 -0.000 0.000 0.254 230 V C -0.035 176.059 176.094 -0.001 0.000 1.060 230 V CA 0.060 62.281 62.300 -0.132 0.000 1.068 230 V CB -0.858 30.697 31.823 -0.447 0.000 1.113 230 V HN 0.620 nan 8.190 nan 0.000 0.484 231 K N 3.150 123.587 120.400 0.062 0.000 2.527 231 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 231 K C 0.331 176.958 176.600 0.045 0.000 0.937 231 K CA -0.192 56.138 56.287 0.071 0.000 0.826 231 K CB 2.644 35.222 32.500 0.131 0.000 1.359 231 K HN 0.704 nan 8.250 nan 0.000 0.434 232 G N 1.671 110.486 108.800 0.025 0.000 2.545 232 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.211 232 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.211 232 G C -0.060 174.842 174.900 0.004 0.000 1.167 232 G CA 0.017 45.129 45.100 0.020 0.000 1.151 232 G HN 0.618 nan 8.290 nan 0.000 0.581 233 D N -0.018 120.386 120.400 0.006 0.000 2.110 233 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 233 D C 2.657 178.946 176.300 -0.019 0.000 0.975 233 D CA 1.429 55.429 54.000 -0.000 0.000 0.839 233 D CB 0.067 40.873 40.800 0.010 0.000 0.996 233 D HN 0.195 nan 8.370 nan 0.000 0.464 234 L N 1.581 122.783 121.223 -0.035 0.000 2.079 234 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 234 L C 2.255 179.058 176.870 -0.111 0.000 1.081 234 L CA 1.205 55.994 54.840 -0.085 0.000 0.752 234 L CB -0.651 41.319 42.059 -0.148 0.000 0.896 234 L HN 0.001 nan 8.230 nan 0.000 0.433 235 L N -0.616 120.547 121.223 -0.100 0.000 2.013 235 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 235 L C 2.485 179.327 176.870 -0.047 0.000 1.073 235 L CA 2.200 56.988 54.840 -0.086 0.000 0.753 235 L CB -0.922 41.107 42.059 -0.049 0.000 0.890 235 L HN 0.462 nan 8.230 nan 0.000 0.432 236 Q N 0.392 120.176 119.800 -0.026 0.000 1.948 236 Q HA -0.270 4.070 4.340 -0.000 0.000 0.205 236 Q C 2.185 178.185 176.000 -0.001 0.000 0.992 236 Q CA 2.541 58.337 55.803 -0.012 0.000 0.849 236 Q CB -0.580 28.154 28.738 -0.007 0.000 0.918 236 Q HN 0.773 nan 8.270 nan 0.000 0.421 237 E N -0.540 119.666 120.200 0.010 0.000 2.147 237 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 237 E C 1.724 178.382 176.600 0.097 0.000 1.005 237 E CA 1.407 57.839 56.400 0.054 0.000 0.810 237 E CB -0.456 29.284 29.700 0.066 0.000 0.736 237 E HN 0.371 nan 8.360 nan 0.000 0.460 238 A N 1.215 124.045 122.820 0.016 0.000 2.019 238 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 238 A C 2.194 179.796 177.584 0.029 0.000 1.164 238 A CA 1.263 53.287 52.037 -0.021 0.000 0.644 238 A CB -0.471 18.457 19.000 -0.120 0.000 0.805 238 A HN 0.334 nan 8.150 nan 0.000 0.449 239 I N -0.623 119.958 120.570 0.018 0.000 2.206 239 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 239 I C 1.993 178.074 176.117 -0.061 0.000 1.078 239 I CA 1.430 62.727 61.300 -0.005 0.000 1.367 239 I CB -0.518 37.488 38.000 0.010 0.000 1.078 239 I HN 0.174 nan 8.210 nan 0.000 0.413 240 D N 0.836 121.221 120.400 -0.025 0.000 2.149 240 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 240 D C 1.948 178.220 176.300 -0.047 0.000 1.001 240 D CA 1.439 55.408 54.000 -0.052 0.000 0.849 240 D CB -0.332 40.448 40.800 -0.034 0.000 0.939 240 D HN 0.159 nan 8.370 nan 0.000 0.449 241 F N 1.027 120.913 119.950 -0.106 0.000 2.091 241 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 241 F C 2.309 178.035 175.800 -0.124 0.000 1.103 241 F CA 1.660 59.603 58.000 -0.094 0.000 1.228 241 F CB -0.421 38.532 39.000 -0.078 0.000 0.984 241 F HN -0.035 nan 8.300 nan 0.000 0.477 242 A N -0.734 122.129 122.820 0.071 0.000 1.930 242 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 242 A C 2.114 179.539 177.584 -0.265 0.000 1.175 242 A CA 1.391 53.361 52.037 -0.112 0.000 0.627 242 A CB -0.681 18.162 19.000 -0.261 0.000 0.815 242 A HN 0.432 nan 8.150 nan 0.000 0.443 243 Q N -0.358 119.255 119.800 -0.312 0.000 2.234 243 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 243 Q C 1.987 177.894 176.000 -0.154 0.000 0.980 243 Q CA 1.702 57.346 55.803 -0.266 0.000 0.869 243 Q CB -0.207 28.412 28.738 -0.199 0.000 0.912 243 Q HN 0.780 nan 8.270 nan 0.000 0.436 244 K N 0.620 120.934 120.400 -0.144 0.000 2.021 244 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 244 K C 1.619 178.168 176.600 -0.086 0.000 1.047 244 K CA 0.812 57.025 56.287 -0.124 0.000 0.943 244 K CB 0.271 32.661 32.500 -0.182 0.000 0.725 244 K HN 0.096 nan 8.250 nan 0.000 0.439 245 E N 0.798 120.956 120.200 -0.070 0.000 2.401 245 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 245 E C 1.512 178.106 176.600 -0.010 0.000 1.023 245 E CA 0.511 56.898 56.400 -0.021 0.000 0.859 245 E CB -0.261 29.454 29.700 0.025 0.000 0.780 245 E HN 0.261 nan 8.360 nan 0.000 0.523 246 I N 1.979 122.526 120.570 -0.039 0.000 3.492 246 I HA -0.096 4.074 4.170 -0.000 0.000 0.305 246 I C -0.114 176.014 176.117 0.017 0.000 1.256 246 I CA 0.254 61.549 61.300 -0.007 0.000 1.244 246 I CB -0.611 37.357 38.000 -0.053 0.000 1.001 246 I HN -0.024 nan 8.210 nan 0.000 0.536 247 N N 0.000 118.703 118.700 0.006 0.000 1.763 247 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 247 N CA 0.000 53.056 53.050 0.010 0.000 0.885 247 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667