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 2g04_1_B DATA FIRST_RESID 4 DATA SEQUENCE GGPLAGVKVI ELGGIGPGPH AGMVLADLGA DVVRVRRPGG LTMPSEDRDL DATA SEQUENCE LHRGKRIVDL DVXXXPQAML ELAAKADVLL DCFRPGTCER LGIGPDDCAS DATA SEQUENCE VNPRLIFARI TGWGQDGPLA STAGHDINYL SQTGALAAFG YADRPPMPPL DATA SEQUENCE NLVADFGGGS MLVLLGIVVA LYERERSGVG QVVDAAMVDG VSVLAQMMWT DATA SEQUENCE MKGIGSLRDQ RESFLLDGGA PFYRCYETSD GKYMAVGAIE PQFFAALLSG DATA SEQUENCE LGLSAADVPT QLDVAGYPQM YDIFAERFAS RTRDEWTRVF AGTDACVTPV DATA SEQUENCE LAWSEAANND HLKARSTVIT AHGVQQAAPA PRFSRTPAGP VRPPPAAATP DATA SEQUENCE IDEINW 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.881 174.900 -0.032 0.000 0.946 4 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 5 G N 2.523 111.294 108.800 -0.049 0.000 2.767 5 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 5 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 5 G C -0.880 173.926 174.900 -0.157 0.000 1.213 5 G CA -0.113 44.930 45.100 -0.096 0.000 0.803 5 G HN 0.521 nan 8.290 nan 0.000 0.603 6 P HA -0.046 nan 4.420 nan 0.000 0.220 6 P C 1.574 178.749 177.300 -0.208 0.000 1.148 6 P CA 0.933 63.842 63.100 -0.319 0.000 0.803 6 P CB 0.225 31.534 31.700 -0.651 0.000 0.782 7 L N -0.710 120.406 121.223 -0.178 0.000 2.685 7 L HA 0.269 4.609 4.340 0.000 0.000 0.233 7 L C 0.942 177.762 176.870 -0.083 0.000 1.173 7 L CA -0.681 54.091 54.840 -0.113 0.000 0.961 7 L CB -0.428 41.575 42.059 -0.093 0.000 1.217 7 L HN -0.130 nan 8.230 nan 0.000 0.478 8 A N -0.115 122.658 122.820 -0.079 0.000 2.520 8 A HA 0.413 4.733 4.320 0.000 0.000 0.245 8 A C 1.357 178.911 177.584 -0.051 0.000 1.072 8 A CA 0.876 52.882 52.037 -0.052 0.000 0.761 8 A CB -0.022 18.951 19.000 -0.045 0.000 1.004 8 A HN 0.614 nan 8.150 nan 0.000 0.499 9 G N 1.153 109.928 108.800 -0.042 0.000 2.213 9 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 9 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 9 G C 0.194 175.027 174.900 -0.111 0.000 0.992 9 G CA -0.041 45.025 45.100 -0.058 0.000 0.632 9 G HN 1.416 nan 8.290 nan 0.000 0.511 10 V N 3.406 123.254 119.914 -0.109 0.000 2.470 10 V HA 0.365 4.485 4.120 0.000 0.000 0.276 10 V C 0.342 176.301 176.094 -0.224 0.000 1.040 10 V CA -0.427 61.779 62.300 -0.156 0.000 1.008 10 V CB 1.312 33.068 31.823 -0.111 0.000 0.990 10 V HN 0.264 nan 8.190 nan 0.000 0.477 11 K N 4.992 125.136 120.400 -0.426 0.000 2.276 11 K HA 0.537 4.857 4.320 0.000 0.000 0.285 11 K C -0.683 175.640 176.600 -0.462 0.000 1.062 11 K CA -0.299 55.520 56.287 -0.782 0.000 0.918 11 K CB 1.517 33.064 32.500 -1.589 0.000 1.055 11 K HN 0.411 nan 8.250 nan 0.000 0.477 12 V N 4.106 123.911 119.914 -0.181 0.000 2.656 12 V HA 0.495 4.615 4.120 0.000 0.000 0.307 12 V C 0.029 176.193 176.094 0.117 0.000 1.051 12 V CA -0.955 61.319 62.300 -0.044 0.000 0.893 12 V CB 1.926 33.741 31.823 -0.014 0.000 0.999 12 V HN 0.587 nan 8.190 nan 0.000 0.426 13 I N 2.983 123.586 120.570 0.055 0.000 2.382 13 I HA 0.428 4.598 4.170 0.000 0.000 0.285 13 I C -0.029 176.088 176.117 0.000 0.000 1.007 13 I CA -0.247 61.106 61.300 0.088 0.000 1.142 13 I CB 1.616 39.667 38.000 0.085 0.000 1.289 13 I HN 0.687 nan 8.210 nan 0.000 0.453 14 E N 4.986 125.192 120.200 0.010 0.000 2.227 14 E HA 0.342 4.692 4.350 0.000 0.000 0.282 14 E C -0.444 176.123 176.600 -0.054 0.000 1.015 14 E CA -0.421 55.961 56.400 -0.031 0.000 0.823 14 E CB 1.402 31.106 29.700 0.007 0.000 1.081 14 E HN 0.492 nan 8.360 nan 0.000 0.396 15 L N 3.040 124.177 121.223 -0.144 0.000 2.738 15 L HA 0.315 4.655 4.340 0.000 0.000 0.178 15 L C 1.178 177.808 176.870 -0.400 0.000 1.281 15 L CA 0.741 55.458 54.840 -0.205 0.000 0.864 15 L CB -0.893 41.025 42.059 -0.234 0.000 1.224 15 L HN 0.623 nan 8.230 nan 0.000 0.520 16 G N -0.852 107.420 108.800 -0.880 0.000 2.559 16 G HA2 0.359 4.319 3.960 0.000 0.000 0.235 16 G HA3 0.359 4.319 3.960 0.000 0.000 0.235 16 G C 0.201 174.972 174.900 -0.215 0.000 1.266 16 G CA 0.263 44.924 45.100 -0.731 0.000 0.847 16 G HN 0.456 nan 8.290 nan 0.000 0.583 17 G N 0.237 109.006 108.800 -0.052 0.000 4.928 17 G HA2 0.524 4.484 3.960 0.000 0.000 0.321 17 G HA3 0.524 4.484 3.960 0.000 0.000 0.321 17 G C -0.620 174.321 174.900 0.068 0.000 1.455 17 G CA -0.364 44.767 45.100 0.052 0.000 1.081 17 G HN 0.871 nan 8.290 nan 0.000 0.569 18 I N -1.856 118.740 120.570 0.044 0.000 2.685 18 I HA 0.776 4.946 4.170 0.000 0.000 0.289 18 I C 0.775 176.934 176.117 0.071 0.000 1.292 18 I CA -0.670 60.668 61.300 0.062 0.000 1.050 18 I CB 0.964 39.003 38.000 0.066 0.000 1.301 18 I HN 0.700 nan 8.210 nan 0.000 0.425 19 G N 5.977 114.846 108.800 0.116 0.000 2.634 19 G HA2 -0.262 3.698 3.960 0.000 0.000 0.318 19 G HA3 -0.262 3.698 3.960 0.000 0.000 0.318 19 G C -1.028 174.048 174.900 0.292 0.000 1.207 19 G CA 0.631 45.849 45.100 0.196 0.000 0.987 19 G HN 0.652 nan 8.290 nan 0.000 0.547 20 P HA -0.180 nan 4.420 nan 0.000 0.215 20 P C 2.091 179.493 177.300 0.169 0.000 1.163 20 P CA 3.301 66.545 63.100 0.240 0.000 0.894 20 P CB -0.957 30.802 31.700 0.097 0.000 0.791 21 G N 1.635 110.479 108.800 0.073 0.000 2.721 21 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 21 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 21 G C -0.460 174.464 174.900 0.041 0.000 1.265 21 G CA 2.211 47.323 45.100 0.019 0.000 0.796 21 G HN 0.303 nan 8.290 nan 0.000 0.620 22 P HA -0.185 nan 4.420 nan 0.000 0.216 22 P C 1.437 178.741 177.300 0.007 0.000 1.150 22 P CA 1.757 64.877 63.100 0.035 0.000 0.837 22 P CB -0.360 31.325 31.700 -0.026 0.000 0.786 23 H N 0.401 119.452 119.070 -0.033 0.000 2.387 23 H HA -0.032 4.524 4.556 0.000 0.000 0.299 23 H C 1.797 177.095 175.328 -0.050 0.000 1.090 23 H CA 1.549 57.542 56.048 -0.092 0.000 1.332 23 H CB -0.034 29.645 29.762 -0.139 0.000 1.386 23 H HN 0.015 nan 8.280 nan 0.000 0.516 24 A N 0.666 123.453 122.820 -0.054 0.000 1.873 24 A HA -0.073 4.247 4.320 0.000 0.000 0.215 24 A C 2.779 180.300 177.584 -0.105 0.000 1.186 24 A CA 1.401 53.383 52.037 -0.092 0.000 0.616 24 A CB -1.367 17.632 19.000 -0.003 0.000 0.823 24 A HN 0.558 nan 8.150 nan 0.000 0.442 25 G N -0.294 108.476 108.800 -0.050 0.000 2.529 25 G HA2 -0.395 3.565 3.960 0.000 0.000 0.219 25 G HA3 -0.395 3.565 3.960 0.000 0.000 0.219 25 G C 1.665 176.538 174.900 -0.045 0.000 1.177 25 G CA 1.608 46.696 45.100 -0.021 0.000 0.773 25 G HN 0.514 nan 8.290 nan 0.000 0.573 26 M N 0.251 119.800 119.600 -0.086 0.000 2.163 26 M HA -0.188 4.292 4.480 0.000 0.000 0.258 26 M C 2.647 178.877 176.300 -0.116 0.000 1.071 26 M CA 2.324 57.563 55.300 -0.103 0.000 1.093 26 M CB -0.378 32.120 32.600 -0.170 0.000 1.285 26 M HN 0.137 nan 8.290 nan 0.000 0.420 27 V N 0.963 120.758 119.914 -0.198 0.000 2.324 27 V HA -0.315 3.805 4.120 0.000 0.000 0.250 27 V C 2.446 178.501 176.094 -0.065 0.000 1.060 27 V CA 1.688 63.904 62.300 -0.139 0.000 1.042 27 V CB -1.102 30.619 31.823 -0.170 0.000 0.650 27 V HN 0.479 nan 8.190 nan 0.000 0.450 28 L N 0.512 121.698 121.223 -0.061 0.000 1.990 28 L HA -0.202 4.138 4.340 0.000 0.000 0.213 28 L C 2.633 179.490 176.870 -0.022 0.000 1.072 28 L CA 2.474 57.293 54.840 -0.035 0.000 0.755 28 L CB -1.444 40.597 42.059 -0.030 0.000 0.889 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 A N -0.878 121.934 122.820 -0.014 0.000 1.877 29 A HA -0.222 4.098 4.320 0.000 0.000 0.216 29 A C 1.967 179.551 177.584 -0.000 0.000 1.186 29 A CA 1.849 53.888 52.037 0.004 0.000 0.620 29 A CB -0.750 18.260 19.000 0.017 0.000 0.822 29 A HN 0.468 nan 8.150 nan 0.000 0.443 30 D N -0.448 119.947 120.400 -0.009 0.000 2.182 30 D HA -0.105 4.535 4.640 0.000 0.000 0.201 30 D C 1.055 177.360 176.300 0.009 0.000 0.986 30 D CA 0.913 54.913 54.000 0.000 0.000 0.847 30 D CB -0.205 40.590 40.800 -0.009 0.000 0.942 30 D HN 0.293 nan 8.370 nan 0.000 0.467 31 L N -0.859 120.362 121.223 -0.002 0.000 2.629 31 L HA 0.298 4.638 4.340 0.000 0.000 0.230 31 L C 1.689 178.527 176.870 -0.054 0.000 1.151 31 L CA 0.412 55.239 54.840 -0.022 0.000 0.924 31 L CB 0.023 42.066 42.059 -0.027 0.000 1.137 31 L HN 0.183 nan 8.230 nan 0.000 0.457 32 G N -1.527 107.256 108.800 -0.028 0.000 2.213 32 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 32 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 32 G C 0.650 175.539 174.900 -0.017 0.000 0.991 32 G CA -0.003 45.081 45.100 -0.026 0.000 0.629 32 G HN 0.636 nan 8.290 nan 0.000 0.517 33 A N 0.336 123.144 122.820 -0.020 0.000 2.425 33 A HA 0.464 4.784 4.320 0.000 0.000 0.242 33 A C 0.392 177.993 177.584 0.029 0.000 1.077 33 A CA 0.692 52.721 52.037 -0.013 0.000 0.781 33 A CB 0.298 19.282 19.000 -0.026 0.000 1.020 33 A HN 0.366 nan 8.150 nan 0.000 0.494 34 D N 2.275 122.710 120.400 0.059 0.000 2.494 34 D HA 0.328 4.968 4.640 0.000 0.000 0.217 34 D C -0.600 175.831 176.300 0.219 0.000 1.153 34 D CA 0.050 54.150 54.000 0.167 0.000 0.954 34 D CB 0.245 41.216 40.800 0.285 0.000 1.034 34 D HN 0.135 nan 8.370 nan 0.000 0.518 35 V N 3.183 123.184 119.914 0.144 0.000 2.509 35 V HA 0.334 4.454 4.120 0.000 0.000 0.284 35 V C 0.468 176.647 176.094 0.141 0.000 1.047 35 V CA -0.650 61.731 62.300 0.135 0.000 0.952 35 V CB 1.876 33.741 31.823 0.070 0.000 0.988 35 V HN 0.239 nan 8.190 nan 0.000 0.469 36 V N 5.430 125.439 119.914 0.159 0.000 2.524 36 V HA 0.432 4.552 4.120 0.000 0.000 0.297 36 V C 0.015 176.130 176.094 0.035 0.000 1.035 36 V CA -0.825 61.515 62.300 0.066 0.000 0.867 36 V CB 1.820 33.645 31.823 0.003 0.000 1.004 36 V HN 0.773 nan 8.190 nan 0.000 0.426 37 R N 2.726 123.214 120.500 -0.021 0.000 2.438 37 R HA 0.557 4.897 4.340 0.000 0.000 0.287 37 R C -0.919 175.361 176.300 -0.034 0.000 1.077 37 R CA -0.247 55.829 56.100 -0.040 0.000 1.034 37 R CB 1.762 31.989 30.300 -0.122 0.000 0.993 37 R HN 0.476 nan 8.270 nan 0.000 0.459 38 V N 5.204 125.116 119.914 -0.004 0.000 2.376 38 V HA 0.428 4.549 4.120 0.000 0.000 0.287 38 V C -0.649 175.475 176.094 0.050 0.000 1.015 38 V CA -0.882 61.428 62.300 0.018 0.000 0.834 38 V CB 1.302 33.151 31.823 0.044 0.000 1.001 38 V HN 0.776 nan 8.190 nan 0.000 0.428 39 R N 3.204 123.726 120.500 0.036 0.000 2.710 39 R HA 0.639 4.979 4.340 0.000 0.000 0.270 39 R C -0.504 175.823 176.300 0.044 0.000 1.021 39 R CA -1.095 55.044 56.100 0.065 0.000 0.889 39 R CB 0.795 31.125 30.300 0.050 0.000 1.243 39 R HN 0.625 nan 8.270 nan 0.000 0.464 40 R N 1.777 122.310 120.500 0.056 0.000 2.734 40 R HA 0.136 4.476 4.340 0.000 0.000 0.266 40 R C -1.643 174.670 176.300 0.021 0.000 1.044 40 R CA -0.892 55.227 56.100 0.033 0.000 1.128 40 R CB -0.068 30.252 30.300 0.033 0.000 1.010 40 R HN 0.580 nan 8.270 nan 0.000 0.461 41 P HA -0.100 nan 4.420 nan 0.000 0.216 41 P C 1.179 178.484 177.300 0.008 0.000 1.153 41 P CA 1.623 64.726 63.100 0.004 0.000 0.844 41 P CB -0.250 31.450 31.700 -0.001 0.000 0.787 42 G N 0.325 109.133 108.800 0.012 0.000 2.916 42 G HA2 0.077 4.037 3.960 0.000 0.000 0.205 42 G HA3 0.077 4.037 3.960 0.000 0.000 0.205 42 G C 0.912 175.825 174.900 0.022 0.000 1.163 42 G CA 0.094 45.202 45.100 0.014 0.000 0.821 42 G HN 0.461 nan 8.290 nan 0.000 0.515 43 G N 0.017 108.832 108.800 0.025 0.000 2.163 43 G HA2 0.157 4.117 3.960 0.000 0.000 0.239 43 G HA3 0.157 4.117 3.960 0.000 0.000 0.239 43 G C 0.275 175.195 174.900 0.034 0.000 1.148 43 G CA -0.332 44.789 45.100 0.035 0.000 0.880 43 G HN 0.210 nan 8.290 nan 0.000 0.466 44 L N 2.919 124.167 121.223 0.042 0.000 2.912 44 L HA 0.201 4.541 4.340 0.000 0.000 0.240 44 L C 1.702 178.599 176.870 0.045 0.000 1.262 44 L CA -0.157 54.706 54.840 0.038 0.000 1.058 44 L CB -0.414 41.668 42.059 0.037 0.000 1.383 44 L HN 0.690 nan 8.230 nan 0.000 0.512 45 T N -1.919 112.666 114.554 0.050 0.000 2.926 45 T HA 0.358 4.708 4.350 0.000 0.000 0.307 45 T C 0.087 174.817 174.700 0.050 0.000 1.059 45 T CA -0.393 61.744 62.100 0.061 0.000 1.122 45 T CB 1.317 70.233 68.868 0.079 0.000 0.972 45 T HN 0.078 nan 8.240 nan 0.000 0.545 46 M N 4.263 123.892 119.600 0.049 0.000 2.213 46 M HA 0.420 4.900 4.480 0.000 0.000 0.286 46 M C -2.616 173.703 176.300 0.031 0.000 1.008 46 M CA -2.230 53.091 55.300 0.035 0.000 0.937 46 M CB 1.666 34.282 32.600 0.026 0.000 1.600 46 M HN 0.787 nan 8.290 nan 0.000 0.450 47 P HA 0.302 nan 4.420 nan 0.000 0.302 47 P C -0.558 176.766 177.300 0.040 0.000 1.307 47 P CA -0.378 62.736 63.100 0.025 0.000 0.754 47 P CB 0.426 32.133 31.700 0.012 0.000 1.298 48 S N -0.523 115.196 115.700 0.031 0.000 2.546 48 S HA -0.042 4.428 4.470 0.000 0.000 0.290 48 S C 1.345 175.976 174.600 0.051 0.000 1.290 48 S CA -0.112 58.107 58.200 0.032 0.000 1.069 48 S CB -0.356 62.854 63.200 0.017 0.000 0.846 48 S HN 0.346 nan 8.310 nan 0.000 0.495 49 E N 3.449 123.685 120.200 0.060 0.000 2.114 49 E HA -0.276 4.074 4.350 0.000 0.000 0.199 49 E C 1.134 177.780 176.600 0.077 0.000 1.008 49 E CA 1.958 58.417 56.400 0.099 0.000 0.810 49 E CB -0.487 29.206 29.700 -0.013 0.000 0.739 49 E HN 1.000 nan 8.360 nan 0.000 0.456 50 D N -0.102 120.313 120.400 0.026 0.000 2.392 50 D HA -0.110 4.530 4.640 0.000 0.000 0.228 50 D C 1.381 177.690 176.300 0.015 0.000 1.003 50 D CA 0.561 54.567 54.000 0.010 0.000 0.917 50 D CB 0.103 40.896 40.800 -0.011 0.000 0.890 50 D HN -0.077 nan 8.370 nan 0.000 0.532 51 R N -0.370 120.149 120.500 0.031 0.000 2.572 51 R HA 0.210 4.550 4.340 0.000 0.000 0.370 51 R C -0.810 175.504 176.300 0.024 0.000 1.005 51 R CA -0.380 55.731 56.100 0.020 0.000 1.146 51 R CB 0.283 30.589 30.300 0.010 0.000 1.390 51 R HN 0.035 nan 8.270 nan 0.000 0.553 52 D N 0.680 121.113 120.400 0.054 0.000 2.467 52 D HA 0.095 4.735 4.640 0.000 0.000 0.220 52 D C 1.052 177.351 176.300 -0.001 0.000 1.103 52 D CA -0.165 53.850 54.000 0.026 0.000 0.886 52 D CB 0.724 41.567 40.800 0.072 0.000 1.025 52 D HN 0.079 nan 8.370 nan 0.000 0.514 53 L N 3.004 124.211 121.223 -0.027 0.000 2.357 53 L HA -0.184 4.156 4.340 0.000 0.000 0.220 53 L C 2.036 178.872 176.870 -0.057 0.000 1.123 53 L CA 0.758 55.581 54.840 -0.027 0.000 0.782 53 L CB -0.091 41.942 42.059 -0.043 0.000 0.910 53 L HN 0.481 nan 8.230 nan 0.000 0.442 54 L N -1.162 119.977 121.223 -0.139 0.000 2.610 54 L HA -0.081 4.259 4.340 0.000 0.000 0.232 54 L C 1.542 178.272 176.870 -0.234 0.000 1.149 54 L CA 0.230 54.943 54.840 -0.213 0.000 0.872 54 L CB -0.413 41.461 42.059 -0.307 0.000 0.992 54 L HN 0.388 nan 8.230 nan 0.000 0.447 55 H N -0.301 118.765 119.070 -0.006 0.000 3.058 55 H HA 0.146 4.702 4.556 0.000 0.000 0.266 55 H C 0.524 175.849 175.328 -0.005 0.000 1.135 55 H CA -0.360 55.684 56.048 -0.006 0.000 1.174 55 H CB 0.390 30.150 29.762 -0.004 0.000 1.581 55 H HN 0.321 nan 8.280 nan 0.000 0.553 56 R N 0.760 121.323 120.500 0.105 0.000 2.566 56 R HA 0.133 4.473 4.340 0.000 0.000 0.273 56 R C 0.952 177.289 176.300 0.062 0.000 0.981 56 R CA 1.127 57.272 56.100 0.075 0.000 1.091 56 R CB 0.014 30.355 30.300 0.069 0.000 0.924 56 R HN 0.235 nan 8.270 nan 0.000 0.411 57 G N 1.640 110.473 108.800 0.055 0.000 2.179 57 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 57 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 57 G C -0.185 174.738 174.900 0.039 0.000 0.977 57 G CA 0.773 45.900 45.100 0.045 0.000 0.641 57 G HN 0.646 nan 8.290 nan 0.000 0.533 58 K N -0.439 119.985 120.400 0.041 0.000 2.240 58 K HA 0.802 5.122 4.320 0.000 0.000 0.237 58 K C 0.459 177.055 176.600 -0.007 0.000 1.027 58 K CA -0.756 55.548 56.287 0.030 0.000 0.937 58 K CB 0.871 33.401 32.500 0.049 0.000 1.171 58 K HN 0.138 nan 8.250 nan 0.000 0.479 59 R N 1.153 121.636 120.500 -0.028 0.000 2.502 59 R HA 0.368 4.708 4.340 0.000 0.000 0.300 59 R C -0.790 175.457 176.300 -0.088 0.000 0.984 59 R CA -0.779 55.284 56.100 -0.061 0.000 0.882 59 R CB 1.009 31.266 30.300 -0.071 0.000 1.180 59 R HN 0.411 nan 8.270 nan 0.000 0.444 60 I N 3.043 123.550 120.570 -0.104 0.000 2.581 60 I HA 0.293 4.463 4.170 0.000 0.000 0.288 60 I C 0.246 176.308 176.117 -0.091 0.000 1.047 60 I CA -0.554 60.677 61.300 -0.115 0.000 1.374 60 I CB 1.467 39.392 38.000 -0.127 0.000 1.423 60 I HN 0.275 nan 8.210 nan 0.000 0.549 61 V N 4.757 124.624 119.914 -0.078 0.000 2.577 61 V HA 0.185 4.305 4.120 0.000 0.000 0.294 61 V C -0.525 175.543 176.094 -0.043 0.000 1.052 61 V CA -1.045 61.214 62.300 -0.068 0.000 0.891 61 V CB 1.948 33.722 31.823 -0.083 0.000 1.017 61 V HN 0.635 nan 8.190 nan 0.000 0.436 62 D N 4.312 124.690 120.400 -0.037 0.000 2.455 62 D HA 0.359 4.999 4.640 0.000 0.000 0.241 62 D C -0.255 176.037 176.300 -0.013 0.000 1.138 62 D CA 0.309 54.297 54.000 -0.020 0.000 0.877 62 D CB 2.018 42.806 40.800 -0.019 0.000 1.187 62 D HN 0.335 nan 8.370 nan 0.000 0.451 63 L N 2.890 124.114 121.223 0.002 0.000 2.691 63 L HA 0.030 4.370 4.340 0.000 0.000 0.239 63 L C -0.798 176.085 176.870 0.021 0.000 1.062 63 L CA -0.430 54.414 54.840 0.008 0.000 1.002 63 L CB 0.751 42.815 42.059 0.008 0.000 1.232 63 L HN 0.281 nan 8.230 nan 0.000 0.542 64 D N 1.863 122.272 120.400 0.014 0.000 2.443 64 D HA 0.304 4.944 4.640 0.000 0.000 0.239 64 D C -0.377 175.929 176.300 0.010 0.000 1.136 64 D CA 0.365 54.373 54.000 0.013 0.000 0.879 64 D CB 1.438 42.241 40.800 0.005 0.000 1.195 64 D HN 0.248 nan 8.370 nan 0.000 0.443 70 Q N 1.115 120.925 119.800 0.016 0.000 2.373 70 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 70 Q C 0.873 176.891 176.000 0.030 0.000 0.942 70 Q CA 1.061 56.880 55.803 0.026 0.000 0.953 70 Q CB -0.207 28.546 28.738 0.026 0.000 1.022 70 Q HN 0.443 nan 8.270 nan 0.000 0.502 71 A N 0.724 123.558 122.820 0.024 0.000 2.272 71 A HA -0.089 4.232 4.320 0.000 0.000 0.213 71 A C 1.896 179.499 177.584 0.033 0.000 1.183 71 A CA 1.108 53.160 52.037 0.024 0.000 0.719 71 A CB -0.698 18.312 19.000 0.015 0.000 0.771 71 A HN 0.535 nan 8.150 nan 0.000 0.484 72 M N -1.035 118.590 119.600 0.042 0.000 2.388 72 M HA 0.093 4.573 4.480 0.000 0.000 0.265 72 M C 1.452 177.793 176.300 0.069 0.000 1.088 72 M CA 0.934 56.267 55.300 0.055 0.000 1.134 72 M CB -0.177 32.461 32.600 0.063 0.000 1.384 72 M HN 0.419 nan 8.290 nan 0.000 0.447 73 L N 0.373 121.636 121.223 0.066 0.000 2.189 73 L HA -0.241 4.099 4.340 0.000 0.000 0.214 73 L C 1.885 178.796 176.870 0.069 0.000 1.097 73 L CA 1.443 56.326 54.840 0.072 0.000 0.764 73 L CB -0.782 41.315 42.059 0.062 0.000 0.900 73 L HN 0.397 nan 8.230 nan 0.000 0.436 74 E N -0.171 120.065 120.200 0.060 0.000 2.274 74 E HA -0.167 4.183 4.350 0.000 0.000 0.194 74 E C 2.201 178.849 176.600 0.081 0.000 0.996 74 E CA 0.630 57.065 56.400 0.059 0.000 0.840 74 E CB 0.024 29.750 29.700 0.043 0.000 0.772 74 E HN 0.512 nan 8.360 nan 0.000 0.491 75 L N 0.558 121.837 121.223 0.094 0.000 2.145 75 L HA 0.034 4.374 4.340 0.000 0.000 0.201 75 L C 2.435 179.422 176.870 0.194 0.000 1.075 75 L CA 0.809 55.736 54.840 0.146 0.000 0.773 75 L CB -0.200 41.930 42.059 0.118 0.000 0.936 75 L HN 0.112 nan 8.230 nan 0.000 0.451 76 A N 0.213 123.115 122.820 0.136 0.000 1.917 76 A HA -0.279 4.042 4.320 0.000 0.000 0.219 76 A C 2.399 180.028 177.584 0.074 0.000 1.182 76 A CA 1.888 53.986 52.037 0.101 0.000 0.633 76 A CB -1.036 18.014 19.000 0.083 0.000 0.819 76 A HN 0.555 nan 8.150 nan 0.000 0.448 77 A N -0.395 122.471 122.820 0.077 0.000 2.032 77 A HA -0.218 4.102 4.320 0.000 0.000 0.221 77 A C 1.998 179.610 177.584 0.046 0.000 1.165 77 A CA 2.024 54.094 52.037 0.056 0.000 0.645 77 A CB -0.401 18.633 19.000 0.057 0.000 0.807 77 A HN 0.651 nan 8.150 nan 0.000 0.453 78 K N -1.007 119.445 120.400 0.087 0.000 2.352 78 K HA 0.405 4.725 4.320 0.000 0.000 0.194 78 K C 0.740 177.299 176.600 -0.070 0.000 1.038 78 K CA 0.369 56.707 56.287 0.085 0.000 1.023 78 K CB 0.221 32.864 32.500 0.238 0.000 0.840 78 K HN 0.397 nan 8.250 nan 0.000 0.519 79 A N 1.351 124.109 122.820 -0.104 0.000 2.271 79 A HA 0.159 4.479 4.320 0.000 0.000 0.288 79 A C 0.078 177.494 177.584 -0.280 0.000 1.094 79 A CA -0.492 51.305 52.037 -0.401 0.000 0.828 79 A CB 0.498 19.342 19.000 -0.260 0.000 1.091 79 A HN 0.006 nan 8.150 nan 0.000 0.493 80 D N -0.643 119.552 120.400 -0.342 0.000 2.259 80 D HA 0.123 4.763 4.640 0.000 0.000 0.216 80 D C 0.159 176.372 176.300 -0.145 0.000 0.961 80 D CA 1.387 55.262 54.000 -0.208 0.000 0.878 80 D CB 0.262 40.934 40.800 -0.214 0.000 1.009 80 D HN 0.273 nan 8.370 nan 0.000 0.490 81 V N 1.407 121.222 119.914 -0.165 0.000 2.680 81 V HA 0.433 4.553 4.120 0.000 0.000 0.309 81 V C -0.705 175.311 176.094 -0.131 0.000 1.052 81 V CA -1.010 61.217 62.300 -0.121 0.000 0.908 81 V CB 2.692 34.455 31.823 -0.100 0.000 1.001 81 V HN -0.065 nan 8.190 nan 0.000 0.431 82 L N 4.762 125.876 121.223 -0.181 0.000 2.345 82 L HA 0.616 4.956 4.340 0.000 0.000 0.274 82 L C -0.860 175.806 176.870 -0.339 0.000 0.999 82 L CA -0.398 54.282 54.840 -0.268 0.000 0.849 82 L CB 1.325 43.132 42.059 -0.419 0.000 1.220 82 L HN 0.677 nan 8.230 nan 0.000 0.422 83 L N 4.796 125.889 121.223 -0.217 0.000 2.358 83 L HA 0.376 4.716 4.340 0.000 0.000 0.274 83 L C -0.334 176.406 176.870 -0.216 0.000 1.136 83 L CA -0.044 54.685 54.840 -0.185 0.000 0.970 83 L CB 0.067 42.063 42.059 -0.106 0.000 1.314 83 L HN 0.672 nan 8.230 nan 0.000 0.427 84 D N 2.712 122.960 120.400 -0.253 0.000 2.383 84 D HA 0.105 4.745 4.640 0.000 0.000 0.252 84 D C 0.150 176.360 176.300 -0.149 0.000 1.166 84 D CA -0.067 53.832 54.000 -0.168 0.000 0.879 84 D CB 0.849 41.663 40.800 0.024 0.000 1.164 84 D HN 0.613 nan 8.370 nan 0.000 0.462 85 C N 3.996 123.101 119.300 -0.324 0.000 3.386 85 C HA 0.379 4.839 4.460 0.000 0.000 0.279 85 C C 0.132 174.968 174.990 -0.255 0.000 1.508 85 C CA -0.751 58.106 59.018 -0.269 0.000 1.801 85 C CB -1.787 25.782 27.740 -0.284 0.000 2.798 85 C HN 0.459 nan 8.230 nan 0.000 0.605 86 F N 1.326 121.305 119.950 0.049 0.000 2.380 86 F HA 0.456 4.983 4.527 0.000 0.000 0.319 86 F C 1.237 177.070 175.800 0.055 0.000 1.113 86 F CA -0.887 57.145 58.000 0.052 0.000 1.056 86 F CB 0.516 39.551 39.000 0.060 0.000 1.289 86 F HN -0.124 nan 8.300 nan 0.000 0.515 87 R N 0.758 121.428 120.500 0.282 0.000 2.861 87 R HA 0.097 4.437 4.340 0.000 0.000 0.268 87 R C -2.458 173.943 176.300 0.169 0.000 1.027 87 R CA -1.234 54.972 56.100 0.177 0.000 1.163 87 R CB -0.565 29.822 30.300 0.145 0.000 1.060 87 R HN 0.188 nan 8.270 nan 0.000 0.483 88 P HA 0.044 nan 4.420 nan 0.000 0.268 88 P C 0.701 178.057 177.300 0.094 0.000 1.204 88 P CA 0.903 64.070 63.100 0.112 0.000 0.768 88 P CB 0.658 32.413 31.700 0.092 0.000 0.842 89 G N 2.300 111.151 108.800 0.085 0.000 2.812 89 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 89 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 89 G C 1.442 176.376 174.900 0.057 0.000 1.275 89 G CA 0.717 45.851 45.100 0.057 0.000 0.769 89 G HN 0.572 nan 8.290 nan 0.000 0.527 90 T N -0.966 113.625 114.554 0.062 0.000 2.685 90 T HA -0.297 4.053 4.350 0.000 0.000 0.268 90 T C 2.447 177.153 174.700 0.010 0.000 1.034 90 T CA 2.648 64.753 62.100 0.007 0.000 1.149 90 T CB -1.240 67.614 68.868 -0.023 0.000 0.860 90 T HN 1.326 nan 8.240 nan 0.000 0.449 91 C N 2.893 122.273 119.300 0.133 0.000 2.413 91 C HA -0.039 4.421 4.460 0.000 0.000 0.277 91 C C 2.807 177.884 174.990 0.145 0.000 1.265 91 C CA 1.279 60.423 59.018 0.210 0.000 1.752 91 C CB -1.216 26.767 27.740 0.406 0.000 1.998 91 C HN 0.773 nan 8.230 nan 0.000 0.489 92 E N -0.197 120.061 120.200 0.097 0.000 2.479 92 E HA -0.062 4.288 4.350 0.000 0.000 0.193 92 E C 1.994 178.609 176.600 0.025 0.000 1.049 92 E CA 0.020 56.451 56.400 0.051 0.000 0.870 92 E CB -0.481 29.223 29.700 0.006 0.000 0.944 92 E HN 0.626 nan 8.360 nan 0.000 0.492 93 R N 0.595 121.105 120.500 0.017 0.000 2.148 93 R HA 0.125 4.465 4.340 0.000 0.000 0.223 93 R C 1.112 177.408 176.300 -0.006 0.000 1.088 93 R CA 0.340 56.439 56.100 -0.001 0.000 0.985 93 R CB 0.149 30.441 30.300 -0.014 0.000 0.880 93 R HN 0.116 nan 8.270 nan 0.000 0.451 94 L N -2.510 118.710 121.223 -0.004 0.000 2.657 94 L HA 0.294 4.634 4.340 0.000 0.000 0.240 94 L C 1.945 178.829 176.870 0.022 0.000 1.151 94 L CA -0.200 54.638 54.840 -0.004 0.000 0.831 94 L CB 0.162 42.208 42.059 -0.021 0.000 1.539 94 L HN 0.080 nan 8.230 nan 0.000 0.511 95 G N 0.451 109.267 108.800 0.027 0.000 2.446 95 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 95 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 95 G C 0.789 175.727 174.900 0.064 0.000 1.168 95 G CA 0.511 45.635 45.100 0.039 0.000 0.771 95 G HN 0.527 nan 8.290 nan 0.000 0.551 96 I N -1.091 119.534 120.570 0.092 0.000 3.161 96 I HA 0.530 4.700 4.170 0.000 0.000 0.284 96 I C 0.539 176.759 176.117 0.172 0.000 1.252 96 I CA 0.068 61.459 61.300 0.152 0.000 1.374 96 I CB 0.265 38.378 38.000 0.188 0.000 1.359 96 I HN 0.383 nan 8.210 nan 0.000 0.606 97 G N 2.530 111.482 108.800 0.253 0.000 2.358 97 G HA2 0.242 4.202 3.960 0.000 0.000 0.303 97 G HA3 0.242 4.202 3.960 0.000 0.000 0.303 97 G C -2.754 172.093 174.900 -0.088 0.000 1.537 97 G CA -0.635 44.523 45.100 0.097 0.000 0.928 97 G HN 0.361 nan 8.290 nan 0.000 0.656 98 P HA -0.078 nan 4.420 nan 0.000 0.216 98 P C 1.175 178.359 177.300 -0.193 0.000 1.153 98 P CA 1.630 64.345 63.100 -0.641 0.000 0.858 98 P CB 0.252 31.529 31.700 -0.704 0.000 0.789 99 D N -0.683 119.636 120.400 -0.136 0.000 2.075 99 D HA -0.139 4.502 4.640 0.000 0.000 0.196 99 D C 1.597 177.890 176.300 -0.011 0.000 0.985 99 D CA 1.140 55.104 54.000 -0.059 0.000 0.834 99 D CB -0.888 39.882 40.800 -0.050 0.000 0.987 99 D HN 0.187 nan 8.370 nan 0.000 0.452 100 D N 0.824 121.229 120.400 0.007 0.000 2.106 100 D HA -0.150 4.490 4.640 0.000 0.000 0.191 100 D C 2.352 178.687 176.300 0.059 0.000 0.997 100 D CA 0.859 54.880 54.000 0.036 0.000 0.834 100 D CB -0.657 40.173 40.800 0.050 0.000 0.956 100 D HN 0.223 nan 8.370 nan 0.000 0.448 101 C N 1.447 120.807 119.300 0.100 0.000 2.413 101 C HA -0.075 4.385 4.460 0.000 0.000 0.277 101 C C 3.034 178.077 174.990 0.090 0.000 1.265 101 C CA 0.615 59.710 59.018 0.130 0.000 1.752 101 C CB -1.118 26.771 27.740 0.249 0.000 1.998 101 C HN 0.392 nan 8.230 nan 0.000 0.489 102 A N 0.764 123.622 122.820 0.065 0.000 1.908 102 A HA -0.186 4.135 4.320 0.000 0.000 0.218 102 A C 2.248 179.851 177.584 0.030 0.000 1.181 102 A CA 2.426 54.487 52.037 0.040 0.000 0.627 102 A CB -0.773 18.235 19.000 0.014 0.000 0.818 102 A HN 0.590 nan 8.150 nan 0.000 0.445 103 S N -0.403 115.313 115.700 0.028 0.000 2.356 103 S HA -0.159 4.312 4.470 0.000 0.000 0.223 103 S C 2.010 176.626 174.600 0.027 0.000 1.032 103 S CA 1.739 59.953 58.200 0.022 0.000 1.005 103 S CB -0.837 62.375 63.200 0.020 0.000 0.867 103 S HN 0.930 nan 8.310 nan 0.000 0.449 104 V N -0.230 119.706 119.914 0.036 0.000 2.719 104 V HA 0.179 4.299 4.120 0.000 0.000 0.252 104 V C 0.577 176.692 176.094 0.034 0.000 1.065 104 V CA 1.014 63.336 62.300 0.037 0.000 1.086 104 V CB -0.675 31.176 31.823 0.048 0.000 0.700 104 V HN 0.503 nan 8.190 nan 0.000 0.467 105 N N 0.708 119.430 118.700 0.037 0.000 2.699 105 N HA 0.301 5.041 4.740 0.000 0.000 0.271 105 N C -2.627 172.900 175.510 0.029 0.000 1.216 105 N CA -0.733 52.334 53.050 0.028 0.000 0.844 105 N CB 2.269 40.771 38.487 0.026 0.000 1.462 105 N HN 0.042 nan 8.380 nan 0.000 0.555 106 P HA 0.031 nan 4.420 nan 0.000 0.245 106 P C 0.428 177.734 177.300 0.011 0.000 1.212 106 P CA 0.268 63.378 63.100 0.016 0.000 0.774 106 P CB 0.334 32.039 31.700 0.009 0.000 0.999 107 R N -0.691 119.810 120.500 0.002 0.000 2.334 107 R HA 0.187 4.527 4.340 0.000 0.000 0.216 107 R C 0.836 177.129 176.300 -0.011 0.000 0.905 107 R CA -0.564 55.529 56.100 -0.012 0.000 1.064 107 R CB -0.649 29.635 30.300 -0.027 0.000 1.046 107 R HN 0.234 nan 8.270 nan 0.000 0.508 108 L N 1.911 123.139 121.223 0.009 0.000 2.456 108 L HA 0.144 4.484 4.340 0.000 0.000 0.272 108 L C -0.130 176.766 176.870 0.044 0.000 1.189 108 L CA 0.277 55.128 54.840 0.018 0.000 0.846 108 L CB 0.472 42.565 42.059 0.057 0.000 1.111 108 L HN -0.083 nan 8.230 nan 0.000 0.475 109 I N 6.146 126.729 120.570 0.022 0.000 2.337 109 I HA 0.121 4.291 4.170 0.000 0.000 0.285 109 I C -0.443 175.711 176.117 0.062 0.000 1.041 109 I CA -0.149 61.177 61.300 0.044 0.000 1.199 109 I CB 0.217 38.219 38.000 0.004 0.000 1.370 109 I HN 0.539 nan 8.210 nan 0.000 0.470 110 F N 5.898 125.849 119.950 0.001 0.000 2.515 110 F HA 0.499 5.026 4.527 0.000 0.000 0.353 110 F C 0.885 176.691 175.800 0.010 0.000 1.213 110 F CA -0.441 57.565 58.000 0.010 0.000 1.194 110 F CB 0.437 39.446 39.000 0.016 0.000 1.488 110 F HN 0.565 nan 8.300 nan 0.000 0.619 111 A N 6.291 129.125 122.820 0.024 0.000 2.340 111 A HA 0.741 5.061 4.320 0.000 0.000 0.268 111 A C -0.307 177.320 177.584 0.071 0.000 1.100 111 A CA -0.593 51.477 52.037 0.056 0.000 0.803 111 A CB 0.576 19.570 19.000 -0.011 0.000 1.043 111 A HN 0.791 nan 8.150 nan 0.000 0.488 112 R N 1.566 122.129 120.500 0.105 0.000 2.518 112 R HA 0.394 4.734 4.340 0.000 0.000 0.296 112 R C -1.903 174.422 176.300 0.042 0.000 1.080 112 R CA -0.483 55.678 56.100 0.103 0.000 0.922 112 R CB 1.195 31.611 30.300 0.194 0.000 1.184 112 R HN 0.577 nan 8.270 nan 0.000 0.445 113 I N 1.667 122.240 120.570 0.005 0.000 2.315 113 I HA 0.421 4.591 4.170 0.000 0.000 0.291 113 I C 0.142 176.227 176.117 -0.054 0.000 1.006 113 I CA -0.091 61.195 61.300 -0.024 0.000 1.265 113 I CB 1.752 39.740 38.000 -0.021 0.000 1.387 113 I HN 0.443 nan 8.210 nan 0.000 0.475 114 T N 3.032 117.524 114.554 -0.104 0.000 2.883 114 T HA 0.452 4.802 4.350 0.000 0.000 0.301 114 T C 0.976 175.426 174.700 -0.417 0.000 1.158 114 T CA -0.435 61.559 62.100 -0.176 0.000 1.007 114 T CB 1.865 70.685 68.868 -0.081 0.000 1.186 114 T HN 0.717 nan 8.240 nan 0.000 0.499 115 G N -0.616 107.710 108.800 -0.790 0.000 2.408 115 G HA2 -0.015 3.945 3.960 0.000 0.000 0.215 115 G HA3 -0.015 3.945 3.960 0.000 0.000 0.215 115 G C 0.735 174.879 174.900 -1.260 0.000 1.156 115 G CA 0.063 43.983 45.100 -1.967 0.000 0.793 115 G HN 0.818 nan 8.290 nan 0.000 0.535 116 W N 0.094 121.158 121.300 -0.393 0.000 2.907 116 W HA 0.444 5.104 4.660 0.000 0.000 0.271 116 W C 1.365 177.817 176.519 -0.112 0.000 1.253 116 W CA 0.078 57.322 57.345 -0.169 0.000 1.501 116 W CB 0.679 30.109 29.460 -0.051 0.000 1.047 116 W HN 0.483 nan 8.180 nan 0.000 0.610 117 G N 0.571 109.415 108.800 0.074 0.000 2.655 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.680 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.680 117 G C 0.263 175.209 174.900 0.077 0.000 1.302 117 G CA -0.251 44.881 45.100 0.053 0.000 0.872 117 G HN -0.046 nan 8.290 nan 0.000 0.540 118 Q N 0.064 119.897 119.800 0.054 0.000 2.033 118 Q HA 0.086 4.426 4.340 0.000 0.000 0.196 118 Q C 0.953 176.980 176.000 0.044 0.000 0.970 118 Q CA 1.742 57.576 55.803 0.051 0.000 0.828 118 Q CB -0.219 28.539 28.738 0.033 0.000 0.895 118 Q HN 0.693 nan 8.270 nan 0.000 0.440 119 D N -0.557 119.862 120.400 0.031 0.000 2.423 119 D HA 0.516 5.156 4.640 0.000 0.000 0.255 119 D C 0.303 176.614 176.300 0.018 0.000 1.174 119 D CA 0.699 54.710 54.000 0.018 0.000 1.008 119 D CB 0.775 41.579 40.800 0.006 0.000 1.101 119 D HN 0.262 nan 8.370 nan 0.000 0.516 120 G N 0.096 108.894 108.800 -0.003 0.000 2.629 120 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 120 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 120 G C -1.892 172.980 174.900 -0.046 0.000 1.232 120 G CA -0.401 44.685 45.100 -0.023 0.000 0.803 120 G HN 0.342 nan 8.290 nan 0.000 0.638 121 P HA -0.062 nan 4.420 nan 0.000 0.215 121 P C 2.159 179.369 177.300 -0.150 0.000 1.157 121 P CA 1.228 64.270 63.100 -0.098 0.000 0.863 121 P CB 0.117 31.754 31.700 -0.106 0.000 0.787 122 L N -0.649 120.412 121.223 -0.270 0.000 2.362 122 L HA -0.073 4.267 4.340 0.000 0.000 0.219 122 L C 2.760 179.444 176.870 -0.310 0.000 1.134 122 L CA 0.799 55.337 54.840 -0.504 0.000 0.807 122 L CB -1.011 40.393 42.059 -1.092 0.000 0.927 122 L HN -0.054 nan 8.230 nan 0.000 0.447 123 A N 0.640 123.421 122.820 -0.065 0.000 1.971 123 A HA -0.323 3.997 4.320 0.000 0.000 0.222 123 A C 2.527 180.202 177.584 0.151 0.000 1.182 123 A CA 2.561 54.668 52.037 0.117 0.000 0.649 123 A CB -0.697 18.347 19.000 0.073 0.000 0.818 123 A HN 0.571 nan 8.150 nan 0.000 0.458 124 S N -1.825 113.920 115.700 0.075 0.000 2.414 124 S HA 0.023 4.493 4.470 0.000 0.000 0.227 124 S C 1.062 175.740 174.600 0.131 0.000 1.022 124 S CA 0.849 59.103 58.200 0.090 0.000 0.958 124 S CB -0.908 62.318 63.200 0.044 0.000 0.797 124 S HN 0.392 nan 8.310 nan 0.000 0.493 125 T N 3.028 117.648 114.554 0.109 0.000 2.937 125 T HA 0.476 4.826 4.350 0.000 0.000 0.316 125 T C 0.256 175.179 174.700 0.373 0.000 1.079 125 T CA 0.485 62.685 62.100 0.167 0.000 1.131 125 T CB 0.506 69.393 68.868 0.031 0.000 1.000 125 T HN 0.597 nan 8.240 nan 0.000 0.549 126 A N 1.747 124.745 122.820 0.295 0.000 2.304 126 A HA 0.834 5.154 4.320 0.000 0.000 0.301 126 A C 0.529 178.303 177.584 0.317 0.000 1.132 126 A CA -0.019 52.175 52.037 0.262 0.000 0.819 126 A CB 0.878 19.974 19.000 0.159 0.000 1.094 126 A HN 1.119 nan 8.150 nan 0.000 0.492 127 G N -0.233 108.661 108.800 0.157 0.000 2.506 127 G HA2 0.551 4.511 3.960 0.000 0.000 0.292 127 G HA3 0.551 4.511 3.960 0.000 0.000 0.292 127 G C -1.515 173.112 174.900 -0.455 0.000 1.425 127 G CA -0.614 44.487 45.100 0.003 0.000 0.788 127 G HN 0.892 nan 8.290 nan 0.000 0.490 128 H N -1.182 117.513 119.070 -0.625 0.000 2.927 128 H HA 0.443 4.999 4.556 0.000 0.000 0.316 128 H C 1.086 175.757 175.328 -1.094 0.000 1.403 128 H CA -0.030 55.605 56.048 -0.690 0.000 1.288 128 H CB 1.979 31.550 29.762 -0.317 0.000 1.944 128 H HN 0.512 nan 8.280 nan 0.000 0.629 129 D N 0.516 120.646 120.400 -0.449 0.000 2.127 129 D HA -0.208 4.432 4.640 0.000 0.000 0.190 129 D C 2.035 178.172 176.300 -0.272 0.000 1.000 129 D CA 1.864 55.666 54.000 -0.330 0.000 0.839 129 D CB 0.127 40.820 40.800 -0.180 0.000 0.955 129 D HN 0.489 nan 8.370 nan 0.000 0.446 130 I N 0.672 121.135 120.570 -0.179 0.000 2.248 130 I HA -0.323 3.847 4.170 0.000 0.000 0.248 130 I C 1.981 178.037 176.117 -0.101 0.000 1.107 130 I CA 1.232 62.476 61.300 -0.092 0.000 1.373 130 I CB -0.174 37.789 38.000 -0.061 0.000 1.055 130 I HN 0.076 nan 8.210 nan 0.000 0.418 131 N N 0.360 118.932 118.700 -0.212 0.000 2.062 131 N HA -0.219 4.521 4.740 0.000 0.000 0.191 131 N C 1.786 177.295 175.510 -0.001 0.000 1.042 131 N CA 1.668 54.659 53.050 -0.099 0.000 0.845 131 N CB -0.765 37.664 38.487 -0.096 0.000 1.024 131 N HN 0.378 nan 8.380 nan 0.000 0.424 132 Y N 1.629 121.825 120.300 -0.174 0.000 2.193 132 Y HA -0.066 4.484 4.550 0.000 0.000 0.285 132 Y C 2.416 178.316 175.900 -0.000 0.000 1.166 132 Y CA 0.363 58.313 58.100 -0.250 0.000 1.181 132 Y CB -1.119 37.098 38.460 -0.406 0.000 0.976 132 Y HN 0.041 nan 8.280 nan 0.000 0.520 133 L N -0.255 121.037 121.223 0.115 0.000 2.291 133 L HA -0.140 4.200 4.340 0.000 0.000 0.214 133 L C 2.442 179.353 176.870 0.069 0.000 1.120 133 L CA 1.280 56.174 54.840 0.091 0.000 0.799 133 L CB -0.619 41.493 42.059 0.087 0.000 0.925 133 L HN 0.325 nan 8.230 nan 0.000 0.446 134 S N -1.099 114.662 115.700 0.102 0.000 2.406 134 S HA -0.142 4.328 4.470 0.000 0.000 0.228 134 S C 1.872 176.538 174.600 0.110 0.000 1.020 134 S CA 0.413 58.665 58.200 0.086 0.000 0.965 134 S CB -0.089 63.171 63.200 0.100 0.000 0.798 134 S HN 0.374 nan 8.310 nan 0.000 0.488 135 Q N 1.550 121.472 119.800 0.203 0.000 2.187 135 Q HA 0.013 4.353 4.340 0.000 0.000 0.199 135 Q C 2.458 178.551 176.000 0.156 0.000 0.957 135 Q CA 1.793 57.714 55.803 0.197 0.000 0.857 135 Q CB -1.182 27.749 28.738 0.323 0.000 0.929 135 Q HN 0.911 nan 8.270 nan 0.000 0.453 136 T N -3.156 111.487 114.554 0.149 0.000 3.055 136 T HA 0.162 4.512 4.350 0.000 0.000 0.265 136 T C 1.475 176.208 174.700 0.054 0.000 1.111 136 T CA 1.082 63.265 62.100 0.139 0.000 1.118 136 T CB 0.081 69.025 68.868 0.126 0.000 0.909 136 T HN 0.407 nan 8.240 nan 0.000 0.501 137 G N 0.551 109.331 108.800 -0.034 0.000 2.175 137 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 137 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 137 G C 1.143 175.865 174.900 -0.297 0.000 0.982 137 G CA 0.327 45.337 45.100 -0.151 0.000 0.641 137 G HN 1.049 nan 8.290 nan 0.000 0.527 138 A N -0.251 122.389 122.820 -0.301 0.000 1.897 138 A HA 0.403 4.723 4.320 0.000 0.000 0.215 138 A C 2.325 179.313 177.584 -0.994 0.000 1.181 138 A CA 2.156 53.867 52.037 -0.543 0.000 0.620 138 A CB -0.253 18.554 19.000 -0.322 0.000 0.821 138 A HN 1.300 nan 8.150 nan 0.000 0.443 139 L N -0.011 120.879 121.223 -0.555 0.000 2.046 139 L HA 0.009 4.349 4.340 0.000 0.000 0.208 139 L C 2.450 179.113 176.870 -0.345 0.000 1.077 139 L CA 2.188 56.786 54.840 -0.403 0.000 0.747 139 L CB -0.712 41.314 42.059 -0.055 0.000 0.896 139 L HN 0.295 nan 8.230 nan 0.000 0.432 140 A N -0.809 121.851 122.820 -0.268 0.000 2.225 140 A HA 0.155 4.475 4.320 0.000 0.000 0.215 140 A C 2.002 179.459 177.584 -0.211 0.000 1.164 140 A CA 1.176 53.106 52.037 -0.178 0.000 0.710 140 A CB -0.931 17.986 19.000 -0.138 0.000 0.780 140 A HN 0.564 nan 8.150 nan 0.000 0.473 141 A N -1.367 121.229 122.820 -0.373 0.000 2.465 141 A HA 0.587 4.907 4.320 0.000 0.000 0.255 141 A C 0.182 177.697 177.584 -0.114 0.000 1.274 141 A CA -0.461 51.400 52.037 -0.294 0.000 0.920 141 A CB -0.044 18.721 19.000 -0.391 0.000 1.033 141 A HN 0.367 nan 8.150 nan 0.000 0.516 142 F N -0.280 119.618 119.950 -0.086 0.000 2.470 142 F HA 0.544 5.071 4.527 0.000 0.000 0.329 142 F C 1.235 176.967 175.800 -0.112 0.000 1.072 142 F CA -0.178 57.764 58.000 -0.097 0.000 0.989 142 F CB 1.495 40.447 39.000 -0.081 0.000 1.193 142 F HN 0.415 nan 8.300 nan 0.000 0.481 143 G N 0.960 109.773 108.800 0.022 0.000 2.782 143 G HA2 -0.279 3.681 3.960 0.000 0.000 0.228 143 G HA3 -0.279 3.681 3.960 0.000 0.000 0.228 143 G C -1.330 173.458 174.900 -0.187 0.000 1.372 143 G CA -1.041 43.973 45.100 -0.143 0.000 0.862 143 G HN 0.611 nan 8.290 nan 0.000 0.547 144 Y N 0.520 120.810 120.300 -0.016 0.000 2.379 144 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 144 Y C 2.030 177.922 175.900 -0.014 0.000 1.238 144 Y CA 0.730 58.813 58.100 -0.027 0.000 1.405 144 Y CB 0.733 39.172 38.460 -0.036 0.000 1.310 144 Y HN 0.917 nan 8.280 nan 0.000 0.569 145 A N 1.612 124.524 122.820 0.154 0.000 1.873 145 A HA -0.254 4.066 4.320 0.000 0.000 0.218 145 A C 1.895 179.520 177.584 0.068 0.000 1.193 145 A CA 2.163 54.247 52.037 0.078 0.000 0.629 145 A CB -0.783 18.251 19.000 0.057 0.000 0.826 145 A HN 0.927 nan 8.150 nan 0.000 0.447 146 D N 0.218 120.661 120.400 0.071 0.000 2.075 146 D HA -0.115 4.525 4.640 0.000 0.000 0.196 146 D C 0.534 176.863 176.300 0.048 0.000 0.985 146 D CA 0.511 54.537 54.000 0.044 0.000 0.834 146 D CB -0.708 40.105 40.800 0.022 0.000 0.987 146 D HN 0.241 nan 8.370 nan 0.000 0.452 147 R N 2.021 122.560 120.500 0.066 0.000 2.679 147 R HA 0.263 4.603 4.340 0.000 0.000 0.268 147 R C -2.007 174.333 176.300 0.067 0.000 1.044 147 R CA -1.320 54.818 56.100 0.063 0.000 1.105 147 R CB -0.837 29.512 30.300 0.082 0.000 0.989 147 R HN 0.159 nan 8.270 nan 0.000 0.447 148 P HA 0.105 nan 4.420 nan 0.000 0.272 148 P C -2.279 175.053 177.300 0.054 0.000 1.254 148 P CA -0.899 62.227 63.100 0.042 0.000 0.795 148 P CB -0.266 31.453 31.700 0.032 0.000 1.022 149 P HA 0.259 nan 4.420 nan 0.000 0.271 149 P C -0.747 176.597 177.300 0.072 0.000 1.216 149 P CA 0.289 63.434 63.100 0.074 0.000 0.771 149 P CB 0.275 32.017 31.700 0.069 0.000 0.864 150 M N 5.662 125.304 119.600 0.070 0.000 2.125 150 M HA 0.401 4.881 4.480 0.000 0.000 0.321 150 M C -2.467 173.840 176.300 0.013 0.000 0.983 150 M CA -2.512 52.807 55.300 0.032 0.000 0.934 150 M CB 1.765 34.370 32.600 0.009 0.000 1.542 150 M HN 0.160 nan 8.290 nan 0.000 0.424 151 P HA 0.208 nan 4.420 nan 0.000 0.268 151 P C -2.691 174.558 177.300 -0.085 0.000 1.204 151 P CA -0.893 62.209 63.100 0.004 0.000 0.768 151 P CB -0.270 31.437 31.700 0.012 0.000 0.842 152 P HA 0.172 nan 4.420 nan 0.000 0.237 152 P C 0.742 177.999 177.300 -0.073 0.000 1.788 152 P CA -0.058 62.936 63.100 -0.175 0.000 1.061 152 P CB -0.322 31.206 31.700 -0.286 0.000 1.967 153 L N -0.305 120.895 121.223 -0.038 0.000 6.328 153 L HA -0.354 3.986 4.340 0.000 0.000 0.053 153 L C 0.990 177.832 176.870 -0.048 0.000 2.032 153 L CA 1.770 56.606 54.840 -0.007 0.000 1.701 153 L CB -1.005 41.089 42.059 0.059 0.000 2.706 153 L HN 0.450 nan 8.230 nan 0.000 1.012 154 N N -0.184 118.474 118.700 -0.070 0.000 2.517 154 N HA 0.249 4.989 4.740 0.000 0.000 0.285 154 N C 0.469 175.810 175.510 -0.282 0.000 1.528 154 N CA -0.162 52.771 53.050 -0.195 0.000 0.892 154 N CB 0.170 38.488 38.487 -0.282 0.000 1.356 154 N HN 0.615 nan 8.380 nan 0.000 0.495 155 L N -0.511 120.671 121.223 -0.068 0.000 2.270 155 L HA 0.094 4.434 4.340 0.000 0.000 0.210 155 L C 1.877 178.763 176.870 0.026 0.000 1.104 155 L CA 0.483 55.356 54.840 0.056 0.000 0.804 155 L CB -0.077 42.054 42.059 0.120 0.000 0.937 155 L HN -0.016 nan 8.230 nan 0.000 0.450 156 V N 0.247 120.162 119.914 0.002 0.000 2.283 156 V HA -0.170 3.950 4.120 0.000 0.000 0.243 156 V C 2.605 178.723 176.094 0.040 0.000 1.039 156 V CA 1.971 64.302 62.300 0.053 0.000 1.016 156 V CB -0.602 31.292 31.823 0.117 0.000 0.650 156 V HN 0.437 nan 8.190 nan 0.000 0.449 157 A N -0.689 122.133 122.820 0.003 0.000 1.887 157 A HA -0.082 4.238 4.320 0.000 0.000 0.212 157 A C 1.988 179.542 177.584 -0.049 0.000 1.198 157 A CA 1.167 53.215 52.037 0.018 0.000 0.628 157 A CB -0.547 18.510 19.000 0.096 0.000 0.847 157 A HN 0.462 nan 8.150 nan 0.000 0.449 158 D N -0.674 119.600 120.400 -0.210 0.000 2.104 158 D HA -0.109 4.531 4.640 0.000 0.000 0.194 158 D C 1.464 177.591 176.300 -0.287 0.000 0.994 158 D CA 1.510 55.276 54.000 -0.390 0.000 0.830 158 D CB -0.196 40.093 40.800 -0.851 0.000 0.959 158 D HN 0.435 nan 8.370 nan 0.000 0.452 159 F N -0.296 119.643 119.950 -0.019 0.000 2.479 159 F HA 0.290 4.817 4.527 0.000 0.000 0.280 159 F C 2.571 178.394 175.800 0.037 0.000 0.982 159 F CA 0.361 58.346 58.000 -0.026 0.000 1.276 159 F CB -1.213 37.667 39.000 -0.201 0.000 1.137 159 F HN -0.083 nan 8.300 nan 0.000 0.660 160 G N -0.352 108.575 108.800 0.211 0.000 2.442 160 G HA2 -0.050 3.910 3.960 0.000 0.000 0.219 160 G HA3 -0.050 3.910 3.960 0.000 0.000 0.219 160 G C 1.643 176.612 174.900 0.114 0.000 1.141 160 G CA 1.114 46.303 45.100 0.148 0.000 0.763 160 G HN 0.561 nan 8.290 nan 0.000 0.554 161 G N -1.173 107.681 108.800 0.090 0.000 3.839 161 G HA2 0.474 4.434 3.960 0.000 0.000 0.286 161 G HA3 0.474 4.434 3.960 0.000 0.000 0.286 161 G C 0.779 175.706 174.900 0.044 0.000 1.005 161 G CA 0.991 46.132 45.100 0.067 0.000 0.824 161 G HN 0.593 nan 8.290 nan 0.000 0.489 162 G N 0.250 109.088 108.800 0.064 0.000 2.535 162 G HA2 0.140 4.100 3.960 0.000 0.000 0.200 162 G HA3 0.140 4.100 3.960 0.000 0.000 0.200 162 G C 1.661 176.621 174.900 0.101 0.000 1.388 162 G CA 1.310 46.436 45.100 0.042 0.000 0.720 162 G HN 0.272 nan 8.290 nan 0.000 0.598 163 S N 0.278 116.102 115.700 0.206 0.000 2.359 163 S HA -0.162 4.308 4.470 0.000 0.000 0.223 163 S C 2.544 177.245 174.600 0.169 0.000 1.039 163 S CA 2.118 60.475 58.200 0.262 0.000 1.042 163 S CB -0.332 63.218 63.200 0.584 0.000 0.915 163 S HN 0.116 nan 8.310 nan 0.000 0.439 164 M N 0.603 120.309 119.600 0.177 0.000 2.213 164 M HA -0.008 4.472 4.480 0.000 0.000 0.263 164 M C 2.180 178.527 176.300 0.078 0.000 1.062 164 M CA 0.962 56.332 55.300 0.117 0.000 1.105 164 M CB -1.617 31.055 32.600 0.121 0.000 1.385 164 M HN 0.427 nan 8.290 nan 0.000 0.417 165 L N -0.182 121.085 121.223 0.073 0.000 2.005 165 L HA -0.070 4.270 4.340 0.000 0.000 0.207 165 L C 2.377 179.271 176.870 0.040 0.000 1.072 165 L CA 1.406 56.275 54.840 0.049 0.000 0.744 165 L CB -0.916 41.164 42.059 0.037 0.000 0.895 165 L HN 0.083 nan 8.230 nan 0.000 0.433 166 V N -0.844 119.095 119.914 0.040 0.000 2.515 166 V HA -0.215 3.905 4.120 0.000 0.000 0.250 166 V C 2.443 178.554 176.094 0.027 0.000 1.058 166 V CA 1.574 63.892 62.300 0.030 0.000 1.064 166 V CB -0.109 31.728 31.823 0.024 0.000 0.675 166 V HN 0.468 nan 8.190 nan 0.000 0.461 167 L N -0.975 120.268 121.223 0.034 0.000 2.027 167 L HA -0.156 4.184 4.340 0.000 0.000 0.206 167 L C 2.404 179.291 176.870 0.028 0.000 1.074 167 L CA 1.721 56.575 54.840 0.024 0.000 0.745 167 L CB -0.530 41.544 42.059 0.026 0.000 0.898 167 L HN 0.392 nan 8.230 nan 0.000 0.433 168 L N 0.001 121.245 121.223 0.035 0.000 2.017 168 L HA -0.097 4.243 4.340 0.000 0.000 0.208 168 L C 2.357 179.244 176.870 0.028 0.000 1.073 168 L CA 2.221 57.080 54.840 0.032 0.000 0.745 168 L CB -1.139 40.939 42.059 0.032 0.000 0.894 168 L HN 0.157 nan 8.230 nan 0.000 0.432 169 G N -0.241 108.576 108.800 0.029 0.000 2.440 169 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 169 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 169 G C 1.619 176.538 174.900 0.032 0.000 1.154 169 G CA 1.284 46.402 45.100 0.031 0.000 0.767 169 G HN 0.483 nan 8.290 nan 0.000 0.552 170 I N 0.323 120.908 120.570 0.025 0.000 2.090 170 I HA -0.169 4.001 4.170 0.000 0.000 0.236 170 I C 2.777 178.908 176.117 0.024 0.000 1.064 170 I CA 0.788 62.098 61.300 0.017 0.000 1.324 170 I CB -0.460 37.541 38.000 0.001 0.000 1.044 170 I HN 0.015 nan 8.210 nan 0.000 0.399 171 V N 0.493 120.422 119.914 0.025 0.000 2.568 171 V HA -0.215 3.905 4.120 0.000 0.000 0.253 171 V C 2.286 178.418 176.094 0.063 0.000 1.072 171 V CA 1.263 63.585 62.300 0.037 0.000 1.084 171 V CB -0.477 31.368 31.823 0.036 0.000 0.676 171 V HN 0.259 nan 8.190 nan 0.000 0.469 172 V N 0.114 120.059 119.914 0.052 0.000 2.302 172 V HA -0.110 4.010 4.120 0.000 0.000 0.243 172 V C 2.671 178.822 176.094 0.094 0.000 1.036 172 V CA 1.695 64.034 62.300 0.065 0.000 1.020 172 V CB -0.943 30.900 31.823 0.034 0.000 0.657 172 V HN 0.530 nan 8.190 nan 0.000 0.453 173 A N -0.511 122.348 122.820 0.064 0.000 2.076 173 A HA -0.174 4.146 4.320 0.000 0.000 0.220 173 A C 2.076 179.693 177.584 0.055 0.000 1.160 173 A CA 1.658 53.730 52.037 0.058 0.000 0.653 173 A CB -0.455 18.572 19.000 0.045 0.000 0.801 173 A HN 0.420 nan 8.150 nan 0.000 0.455 174 L N -2.458 118.800 121.223 0.060 0.000 2.034 174 L HA -0.035 4.305 4.340 0.000 0.000 0.203 174 L C 2.311 179.220 176.870 0.065 0.000 1.074 174 L CA 1.939 56.803 54.840 0.040 0.000 0.748 174 L CB -1.182 40.894 42.059 0.028 0.000 0.905 174 L HN 0.553 nan 8.230 nan 0.000 0.439 175 Y N 0.517 120.810 120.300 -0.012 0.000 2.241 175 Y HA -0.325 4.225 4.550 0.000 0.000 0.286 175 Y C 2.506 178.402 175.900 -0.006 0.000 1.166 175 Y CA 1.900 59.995 58.100 -0.008 0.000 1.203 175 Y CB 0.080 38.539 38.460 -0.001 0.000 0.977 175 Y HN 0.367 nan 8.280 nan 0.000 0.529 176 E N 0.976 121.272 120.200 0.160 0.000 1.996 176 E HA -0.254 4.096 4.350 0.000 0.000 0.197 176 E C 2.386 178.976 176.600 -0.018 0.000 1.002 176 E CA 1.855 58.305 56.400 0.084 0.000 0.840 176 E CB -0.723 29.027 29.700 0.084 0.000 0.786 176 E HN 0.281 nan 8.360 nan 0.000 0.469 177 R N 0.647 121.141 120.500 -0.009 0.000 2.185 177 R HA -0.176 4.164 4.340 0.000 0.000 0.247 177 R C 1.177 177.436 176.300 -0.068 0.000 1.159 177 R CA 1.564 57.645 56.100 -0.030 0.000 0.988 177 R CB -0.457 29.832 30.300 -0.018 0.000 0.871 177 R HN 0.265 nan 8.270 nan 0.000 0.458 178 E N 0.641 120.777 120.200 -0.107 0.000 2.461 178 E HA -0.060 4.290 4.350 0.000 0.000 0.196 178 E C 0.634 177.116 176.600 -0.198 0.000 1.129 178 E CA 0.323 56.631 56.400 -0.154 0.000 0.902 178 E CB 0.132 29.714 29.700 -0.196 0.000 0.963 178 E HN 0.434 nan 8.360 nan 0.000 0.503 179 R N -2.155 118.250 120.500 -0.157 0.000 2.880 179 R HA 0.033 4.373 4.340 0.000 0.000 0.156 179 R C 1.861 178.116 176.300 -0.076 0.000 0.884 179 R CA 0.743 56.760 56.100 -0.138 0.000 1.623 179 R CB -0.081 30.112 30.300 -0.179 0.000 1.687 179 R HN 0.025 nan 8.270 nan 0.000 0.538 180 S N 0.202 115.868 115.700 -0.057 0.000 2.575 180 S HA 0.126 4.596 4.470 0.000 0.000 0.215 180 S C 1.469 176.051 174.600 -0.030 0.000 0.966 180 S CA 0.505 58.686 58.200 -0.031 0.000 0.911 180 S CB 0.695 63.886 63.200 -0.014 0.000 0.780 180 S HN 0.496 nan 8.310 nan 0.000 0.514 181 G N 0.536 109.311 108.800 -0.041 0.000 2.244 181 G HA2 -0.237 3.723 3.960 0.000 0.000 0.274 181 G HA3 -0.237 3.723 3.960 0.000 0.000 0.274 181 G C 0.020 174.906 174.900 -0.023 0.000 1.002 181 G CA 0.626 45.705 45.100 -0.035 0.000 0.740 181 G HN 0.955 nan 8.290 nan 0.000 0.516 182 V N -0.650 119.254 119.914 -0.018 0.000 2.668 182 V HA 0.746 4.866 4.120 0.000 0.000 0.304 182 V C 0.851 176.945 176.094 0.000 0.000 1.071 182 V CA -0.381 61.915 62.300 -0.007 0.000 0.894 182 V CB 1.563 33.385 31.823 -0.003 0.000 1.008 182 V HN 0.647 nan 8.190 nan 0.000 0.425 183 G N 3.211 112.015 108.800 0.007 0.000 2.535 183 G HA2 0.681 4.642 3.960 0.000 0.000 0.282 183 G HA3 0.681 4.642 3.960 0.000 0.000 0.282 183 G C -0.553 174.366 174.900 0.031 0.000 1.350 183 G CA 0.098 45.210 45.100 0.019 0.000 1.039 183 G HN 0.877 nan 8.290 nan 0.000 0.509 184 Q N -3.154 116.675 119.800 0.049 0.000 2.813 184 Q HA 0.523 4.863 4.340 0.000 0.000 0.338 184 Q C -1.759 174.296 176.000 0.090 0.000 0.785 184 Q CA -0.911 54.924 55.803 0.053 0.000 0.834 184 Q CB 1.264 30.023 28.738 0.036 0.000 1.329 184 Q HN 0.401 nan 8.270 nan 0.000 0.511 185 V N 1.089 121.046 119.914 0.072 0.000 2.472 185 V HA 0.517 4.637 4.120 0.000 0.000 0.290 185 V C -0.540 175.609 176.094 0.091 0.000 1.037 185 V CA -0.665 61.697 62.300 0.104 0.000 0.908 185 V CB 1.457 33.287 31.823 0.010 0.000 0.985 185 V HN 0.508 nan 8.190 nan 0.000 0.454 186 V N 3.270 123.258 119.914 0.123 0.000 2.378 186 V HA 0.368 4.488 4.120 0.000 0.000 0.288 186 V C -0.552 175.594 176.094 0.085 0.000 1.016 186 V CA -0.468 61.882 62.300 0.083 0.000 0.840 186 V CB 1.758 33.622 31.823 0.070 0.000 0.994 186 V HN 0.927 nan 8.190 nan 0.000 0.431 187 D N 4.639 125.073 120.400 0.057 0.000 2.443 187 D HA 0.511 5.151 4.640 0.000 0.000 0.221 187 D C 0.059 176.377 176.300 0.030 0.000 1.097 187 D CA -0.180 53.849 54.000 0.048 0.000 0.865 187 D CB 1.499 42.320 40.800 0.034 0.000 1.034 187 D HN 0.677 nan 8.370 nan 0.000 0.511 188 A N 3.269 126.103 122.820 0.024 0.000 2.366 188 A HA 0.660 4.980 4.320 0.000 0.000 0.322 188 A C 0.009 177.578 177.584 -0.026 0.000 1.397 188 A CA -0.624 51.416 52.037 0.005 0.000 0.984 188 A CB 0.391 19.397 19.000 0.010 0.000 1.149 188 A HN 0.588 nan 8.150 nan 0.000 0.540 189 A N 3.224 126.025 122.820 -0.032 0.000 2.260 189 A HA 0.559 4.879 4.320 0.000 0.000 0.308 189 A C 0.987 178.505 177.584 -0.110 0.000 1.254 189 A CA -0.564 51.427 52.037 -0.076 0.000 0.874 189 A CB 0.193 19.178 19.000 -0.026 0.000 1.153 189 A HN 0.894 nan 8.150 nan 0.000 0.527 190 M N 2.416 121.874 119.600 -0.237 0.000 2.080 190 M HA -0.153 4.327 4.480 0.000 0.000 0.260 190 M C 2.011 178.240 176.300 -0.118 0.000 1.068 190 M CA 1.772 56.943 55.300 -0.215 0.000 1.109 190 M CB -0.257 32.108 32.600 -0.392 0.000 1.342 190 M HN 0.651 nan 8.290 nan 0.000 0.405 191 V N 0.515 120.344 119.914 -0.142 0.000 2.469 191 V HA -0.304 3.816 4.120 0.000 0.000 0.251 191 V C 1.493 177.622 176.094 0.059 0.000 1.064 191 V CA 2.181 64.502 62.300 0.036 0.000 1.066 191 V CB -0.471 31.457 31.823 0.175 0.000 0.667 191 V HN 0.435 nan 8.190 nan 0.000 0.461 192 D N 0.079 120.494 120.400 0.025 0.000 2.084 192 D HA -0.045 4.595 4.640 0.000 0.000 0.196 192 D C 2.111 178.434 176.300 0.039 0.000 0.985 192 D CA 1.561 55.579 54.000 0.031 0.000 0.826 192 D CB -0.847 39.961 40.800 0.014 0.000 0.978 192 D HN 0.497 nan 8.370 nan 0.000 0.456 193 G N 0.778 109.593 108.800 0.026 0.000 2.459 193 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 193 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 193 G C 1.878 176.816 174.900 0.064 0.000 1.183 193 G CA 1.121 46.245 45.100 0.040 0.000 0.776 193 G HN 0.234 nan 8.290 nan 0.000 0.552 194 V N 0.936 120.890 119.914 0.066 0.000 2.282 194 V HA -0.224 3.896 4.120 0.000 0.000 0.249 194 V C 3.142 179.304 176.094 0.115 0.000 1.057 194 V CA 2.376 64.729 62.300 0.089 0.000 1.032 194 V CB -0.670 31.208 31.823 0.090 0.000 0.645 194 V HN 0.379 nan 8.190 nan 0.000 0.447 195 S N -0.577 115.204 115.700 0.135 0.000 2.400 195 S HA -0.152 4.318 4.470 0.000 0.000 0.232 195 S C 1.851 176.575 174.600 0.207 0.000 1.025 195 S CA 1.474 59.803 58.200 0.215 0.000 0.993 195 S CB -0.120 63.191 63.200 0.185 0.000 0.808 195 S HN 0.427 nan 8.310 nan 0.000 0.478 196 V N 1.332 121.321 119.914 0.125 0.000 2.649 196 V HA 0.025 4.146 4.120 0.000 0.000 0.248 196 V C 1.882 178.042 176.094 0.110 0.000 1.054 196 V CA 1.035 63.397 62.300 0.103 0.000 1.073 196 V CB -0.523 31.339 31.823 0.064 0.000 0.699 196 V HN 0.425 nan 8.190 nan 0.000 0.463 197 L N 0.281 121.566 121.223 0.104 0.000 2.376 197 L HA 0.010 4.350 4.340 0.000 0.000 0.219 197 L C 2.247 179.174 176.870 0.096 0.000 1.133 197 L CA 1.135 56.032 54.840 0.094 0.000 0.816 197 L CB -0.433 41.682 42.059 0.093 0.000 0.933 197 L HN 0.347 nan 8.230 nan 0.000 0.449 198 A N -1.721 121.169 122.820 0.117 0.000 2.308 198 A HA 0.012 4.332 4.320 0.000 0.000 0.217 198 A C 1.936 179.599 177.584 0.133 0.000 1.216 198 A CA -0.153 51.927 52.037 0.070 0.000 0.864 198 A CB 0.019 19.019 19.000 -0.000 0.000 0.902 198 A HN 0.202 nan 8.150 nan 0.000 0.499 199 Q N -0.215 119.718 119.800 0.222 0.000 2.103 199 Q HA -0.322 4.018 4.340 0.000 0.000 0.213 199 Q C 2.015 178.120 176.000 0.175 0.000 1.008 199 Q CA 2.287 58.243 55.803 0.255 0.000 0.879 199 Q CB -0.555 28.272 28.738 0.150 0.000 0.946 199 Q HN 0.832 nan 8.270 nan 0.000 0.413 200 M N -0.914 118.746 119.600 0.099 0.000 2.108 200 M HA -0.280 4.200 4.480 0.000 0.000 0.257 200 M C 2.008 178.320 176.300 0.020 0.000 1.071 200 M CA 1.726 57.069 55.300 0.071 0.000 1.093 200 M CB -0.050 32.592 32.600 0.071 0.000 1.345 200 M HN 0.211 nan 8.290 nan 0.000 0.403 201 M N -0.254 119.299 119.600 -0.078 0.000 2.099 201 M HA -0.132 4.348 4.480 0.000 0.000 0.262 201 M C 1.477 177.637 176.300 -0.234 0.000 1.067 201 M CA 2.162 57.295 55.300 -0.278 0.000 1.124 201 M CB -0.821 31.510 32.600 -0.448 0.000 1.353 201 M HN 0.451 nan 8.290 nan 0.000 0.410 202 W N -0.373 120.882 121.300 -0.076 0.000 2.338 202 W HA -0.220 4.440 4.660 0.000 0.000 0.304 202 W C 2.315 178.808 176.519 -0.043 0.000 1.212 202 W CA 1.618 58.928 57.345 -0.059 0.000 1.264 202 W CB -1.116 28.320 29.460 -0.039 0.000 1.142 202 W HN 0.154 nan 8.180 nan 0.000 0.512 203 T N 0.524 115.189 114.554 0.185 0.000 2.635 203 T HA -0.288 4.062 4.350 0.000 0.000 0.267 203 T C 1.858 176.602 174.700 0.074 0.000 1.040 203 T CA 1.879 64.048 62.100 0.116 0.000 1.156 203 T CB -0.431 68.493 68.868 0.093 0.000 0.863 203 T HN -0.041 nan 8.240 nan 0.000 0.430 204 M N 1.040 120.658 119.600 0.029 0.000 2.080 204 M HA -0.055 4.425 4.480 0.000 0.000 0.260 204 M C 2.323 178.605 176.300 -0.030 0.000 1.068 204 M CA 1.425 56.725 55.300 -0.000 0.000 1.109 204 M CB -1.056 31.480 32.600 -0.108 0.000 1.342 204 M HN 0.131 nan 8.290 nan 0.000 0.405 205 K N 0.265 120.622 120.400 -0.071 0.000 2.113 205 K HA -0.144 4.176 4.320 0.000 0.000 0.208 205 K C 1.938 178.557 176.600 0.032 0.000 1.047 205 K CA 1.824 58.078 56.287 -0.054 0.000 0.928 205 K CB -0.508 31.950 32.500 -0.069 0.000 0.716 205 K HN 0.452 nan 8.250 nan 0.000 0.446 206 G N 0.660 109.506 108.800 0.076 0.000 2.430 206 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 206 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 206 G C 1.594 176.521 174.900 0.046 0.000 1.146 206 G CA 0.242 45.385 45.100 0.071 0.000 0.793 206 G HN 0.269 nan 8.290 nan 0.000 0.537 207 I N 0.658 121.255 120.570 0.044 0.000 2.830 207 I HA 0.115 4.285 4.170 0.000 0.000 0.263 207 I C 2.020 178.158 176.117 0.035 0.000 1.230 207 I CA 0.795 62.119 61.300 0.040 0.000 1.480 207 I CB 0.083 38.112 38.000 0.050 0.000 1.095 207 I HN 0.317 nan 8.210 nan 0.000 0.455 208 G N 0.400 109.216 108.800 0.027 0.000 2.132 208 G HA2 -0.244 3.716 3.960 0.000 0.000 0.228 208 G HA3 -0.244 3.716 3.960 0.000 0.000 0.228 208 G C 0.868 175.791 174.900 0.037 0.000 1.000 208 G CA 0.444 45.557 45.100 0.022 0.000 0.693 208 G HN 0.314 nan 8.290 nan 0.000 0.515 209 S N -0.607 115.129 115.700 0.058 0.000 2.528 209 S HA 0.349 4.819 4.470 0.000 0.000 0.219 209 S C 1.173 175.862 174.600 0.148 0.000 0.985 209 S CA 0.154 58.433 58.200 0.132 0.000 0.914 209 S CB 0.101 63.437 63.200 0.228 0.000 0.776 209 S HN 0.512 nan 8.310 nan 0.000 0.526 210 L N 1.592 122.815 121.223 -0.000 0.000 2.360 210 L HA 0.507 4.847 4.340 0.000 0.000 0.271 210 L C 0.658 177.506 176.870 -0.036 0.000 1.057 210 L CA -0.596 54.191 54.840 -0.087 0.000 0.803 210 L CB 0.901 42.809 42.059 -0.251 0.000 1.207 210 L HN 0.035 nan 8.230 nan 0.000 0.445 211 R N 0.027 120.509 120.500 -0.031 0.000 3.055 211 R HA 0.226 4.566 4.340 0.000 0.000 0.231 211 R C -0.040 176.232 176.300 -0.046 0.000 1.443 211 R CA -0.892 55.197 56.100 -0.018 0.000 1.063 211 R CB 0.716 31.023 30.300 0.012 0.000 1.514 211 R HN 0.510 nan 8.270 nan 0.000 0.510 212 D N 0.409 120.790 120.400 -0.032 0.000 2.201 212 D HA -0.068 4.572 4.640 0.000 0.000 0.209 212 D C 0.054 176.331 176.300 -0.039 0.000 0.961 212 D CA 0.948 54.923 54.000 -0.041 0.000 0.861 212 D CB 0.476 41.259 40.800 -0.028 0.000 0.997 212 D HN 0.306 nan 8.370 nan 0.000 0.486 213 Q N 0.728 120.515 119.800 -0.021 0.000 2.317 213 Q HA 0.241 4.581 4.340 0.000 0.000 0.229 213 Q C 0.071 176.064 176.000 -0.013 0.000 0.984 213 Q CA -0.317 55.478 55.803 -0.014 0.000 0.911 213 Q CB 1.211 29.949 28.738 0.000 0.000 1.217 213 Q HN 0.028 nan 8.270 nan 0.000 0.501 214 R N 0.110 120.605 120.500 -0.008 0.000 2.580 214 R HA 0.144 4.484 4.340 0.000 0.000 0.267 214 R C -0.174 176.132 176.300 0.010 0.000 1.125 214 R CA -0.468 55.629 56.100 -0.006 0.000 1.188 214 R CB 0.253 30.548 30.300 -0.007 0.000 1.155 214 R HN 0.816 nan 8.270 nan 0.000 0.586 215 E N -0.596 119.608 120.200 0.006 0.000 2.476 215 E HA -0.215 4.135 4.350 0.000 0.000 0.251 215 E C -0.131 176.487 176.600 0.029 0.000 1.130 215 E CA 0.556 56.956 56.400 0.000 0.000 0.736 215 E CB -0.804 28.894 29.700 -0.004 0.000 1.298 215 E HN 0.524 nan 8.360 nan 0.000 0.400 216 S N -1.151 114.586 115.700 0.062 0.000 2.670 216 S HA 0.159 4.629 4.470 0.000 0.000 0.241 216 S C 0.316 175.006 174.600 0.150 0.000 1.077 216 S CA -0.416 57.838 58.200 0.089 0.000 0.899 216 S CB 0.261 63.503 63.200 0.069 0.000 0.835 216 S HN 0.332 nan 8.310 nan 0.000 0.481 217 F N 2.154 122.084 119.950 -0.033 0.000 2.239 217 F HA 0.334 4.861 4.527 0.000 0.000 0.288 217 F C 1.216 176.979 175.800 -0.060 0.000 1.225 217 F CA -0.744 57.229 58.000 -0.045 0.000 1.162 217 F CB 0.168 39.126 39.000 -0.070 0.000 1.484 217 F HN 0.004 nan 8.300 nan 0.000 0.512 218 L N 0.994 121.632 121.223 -0.974 0.000 2.249 218 L HA 0.162 4.502 4.340 0.000 0.000 0.207 218 L C 1.024 177.537 176.870 -0.595 0.000 1.090 218 L CA 1.689 56.073 54.840 -0.760 0.000 0.802 218 L CB -0.485 41.025 42.059 -0.915 0.000 0.947 218 L HN 0.578 nan 8.230 nan 0.000 0.453 219 L N 0.169 121.118 121.223 -0.457 0.000 2.769 219 L HA 0.226 4.566 4.340 0.000 0.000 0.240 219 L C 0.379 177.308 176.870 0.098 0.000 1.163 219 L CA 0.145 54.844 54.840 -0.236 0.000 0.962 219 L CB -0.217 41.755 42.059 -0.144 0.000 1.258 219 L HN 0.304 nan 8.230 nan 0.000 0.513 220 D N -0.881 119.585 120.400 0.110 0.000 2.501 220 D HA 0.155 4.795 4.640 0.000 0.000 0.224 220 D C 1.192 177.480 176.300 -0.021 0.000 1.202 220 D CA 0.399 54.450 54.000 0.085 0.000 0.829 220 D CB 0.854 41.725 40.800 0.118 0.000 1.023 220 D HN 0.157 nan 8.370 nan 0.000 0.499 221 G N -0.109 108.669 108.800 -0.037 0.000 2.194 221 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 221 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 221 G C 1.206 176.036 174.900 -0.116 0.000 0.987 221 G CA 0.083 45.112 45.100 -0.119 0.000 0.635 221 G HN 0.633 nan 8.290 nan 0.000 0.520 222 G N 0.094 108.851 108.800 -0.072 0.000 2.776 222 G HA2 0.497 4.457 3.960 0.000 0.000 0.209 222 G HA3 0.497 4.457 3.960 0.000 0.000 0.209 222 G C 0.631 175.480 174.900 -0.085 0.000 1.145 222 G CA 1.415 46.495 45.100 -0.033 0.000 0.791 222 G HN 1.770 nan 8.290 nan 0.000 0.530 223 A N 0.670 123.323 122.820 -0.278 0.000 2.332 223 A HA 0.689 5.009 4.320 0.000 0.000 0.300 223 A C -1.155 176.118 177.584 -0.518 0.000 1.153 223 A CA -1.389 50.253 52.037 -0.658 0.000 0.764 223 A CB 1.850 20.203 19.000 -1.079 0.000 1.174 223 A HN -0.017 nan 8.150 nan 0.000 0.467 224 P HA -0.192 nan 4.420 nan 0.000 0.218 224 P C 0.816 178.431 177.300 0.526 0.000 1.146 224 P CA 1.381 64.633 63.100 0.254 0.000 0.813 224 P CB -0.214 31.689 31.700 0.338 0.000 0.778 225 F N -3.779 116.400 119.950 0.382 0.000 2.731 225 F HA 0.336 4.863 4.527 0.000 0.000 0.304 225 F C 0.478 176.447 175.800 0.282 0.000 1.133 225 F CA -0.849 57.418 58.000 0.446 0.000 1.380 225 F CB -0.838 38.517 39.000 0.592 0.000 1.079 225 F HN -0.221 nan 8.300 nan 0.000 0.550 226 Y N 2.955 123.151 120.300 -0.173 0.000 2.542 226 Y HA 0.427 4.977 4.550 0.000 0.000 0.316 226 Y C -0.233 175.533 175.900 -0.224 0.000 1.107 226 Y CA -1.362 56.617 58.100 -0.201 0.000 1.233 226 Y CB 0.098 38.368 38.460 -0.317 0.000 1.111 226 Y HN 0.308 nan 8.280 nan 0.000 0.613 227 R N -0.339 119.895 120.500 -0.442 0.000 3.091 227 R HA 0.759 5.099 4.340 0.000 0.000 0.266 227 R C -1.859 174.107 176.300 -0.556 0.000 0.981 227 R CA -0.834 54.984 56.100 -0.470 0.000 0.845 227 R CB 0.303 30.370 30.300 -0.388 0.000 1.498 227 R HN 0.188 nan 8.270 nan 0.000 0.437 228 C N 0.216 119.168 119.300 -0.579 0.000 2.456 228 C HA 0.683 5.143 4.460 0.000 0.000 0.325 228 C C -1.272 173.326 174.990 -0.653 0.000 1.217 228 C CA -0.349 58.339 59.018 -0.550 0.000 1.687 228 C CB 0.430 27.916 27.740 -0.424 0.000 2.270 228 C HN 0.558 nan 8.230 nan 0.000 0.499 229 Y N 0.838 120.975 120.300 -0.271 0.000 2.376 229 Y HA 0.410 4.960 4.550 0.000 0.000 0.340 229 Y C 0.301 176.201 175.900 0.000 0.000 0.965 229 Y CA -0.484 57.510 58.100 -0.177 0.000 1.078 229 Y CB 0.994 39.171 38.460 -0.473 0.000 1.193 229 Y HN 0.683 nan 8.280 nan 0.000 0.452 230 E N 2.091 122.489 120.200 0.330 0.000 2.373 230 E HA 0.228 4.578 4.350 0.000 0.000 0.267 230 E C -0.276 176.433 176.600 0.182 0.000 1.032 230 E CA -0.314 56.241 56.400 0.259 0.000 0.889 230 E CB 0.840 30.670 29.700 0.217 0.000 0.984 230 E HN 0.718 nan 8.360 nan 0.000 0.425 231 T N 0.548 115.161 114.554 0.098 0.000 2.884 231 T HA 0.175 4.525 4.350 0.000 0.000 0.277 231 T C 1.370 176.134 174.700 0.107 0.000 0.976 231 T CA -0.117 62.111 62.100 0.214 0.000 0.956 231 T CB 1.190 70.212 68.868 0.255 0.000 1.113 231 T HN 0.540 nan 8.240 nan 0.000 0.554 232 S N 0.865 116.630 115.700 0.109 0.000 2.353 232 S HA -0.173 4.297 4.470 0.000 0.000 0.222 232 S C 1.124 175.722 174.600 -0.004 0.000 1.035 232 S CA 1.304 59.526 58.200 0.037 0.000 1.025 232 S CB -1.160 62.040 63.200 0.000 0.000 0.902 232 S HN 0.915 nan 8.310 nan 0.000 0.440 233 D N 1.542 121.932 120.400 -0.016 0.000 2.977 233 D HA 0.293 4.933 4.640 0.000 0.000 0.241 233 D C 1.205 177.458 176.300 -0.079 0.000 1.206 233 D CA 0.320 54.297 54.000 -0.039 0.000 0.902 233 D CB -1.165 39.616 40.800 -0.032 0.000 1.131 233 D HN 0.595 nan 8.370 nan 0.000 0.447 234 G N 0.053 108.790 108.800 -0.105 0.000 2.256 234 G HA2 -0.411 3.549 3.960 0.000 0.000 0.279 234 G HA3 -0.411 3.549 3.960 0.000 0.000 0.279 234 G C 0.616 175.269 174.900 -0.412 0.000 0.998 234 G CA 1.053 46.031 45.100 -0.204 0.000 0.720 234 G HN 0.502 nan 8.290 nan 0.000 0.521 235 K N -1.284 118.912 120.400 -0.340 0.000 2.520 235 K HA 0.769 5.089 4.320 0.000 0.000 0.256 235 K C -0.232 176.029 176.600 -0.565 0.000 1.033 235 K CA -0.436 55.616 56.287 -0.392 0.000 1.007 235 K CB 0.361 32.791 32.500 -0.117 0.000 1.330 235 K HN 0.158 nan 8.250 nan 0.000 0.507 236 Y N -0.488 119.801 120.300 -0.019 0.000 2.524 236 Y HA 0.483 5.033 4.550 0.000 0.000 0.347 236 Y C -0.528 175.304 175.900 -0.114 0.000 1.005 236 Y CA -0.999 57.059 58.100 -0.069 0.000 1.025 236 Y CB 1.652 40.052 38.460 -0.100 0.000 1.275 236 Y HN 0.137 nan 8.280 nan 0.000 0.460 237 M N 1.981 121.558 119.600 -0.038 0.000 2.393 237 M HA 0.662 5.142 4.480 0.000 0.000 0.316 237 M C -0.748 175.351 176.300 -0.336 0.000 1.087 237 M CA -1.029 54.140 55.300 -0.218 0.000 0.937 237 M CB 1.896 34.254 32.600 -0.404 0.000 1.668 237 M HN 0.792 nan 8.290 nan 0.000 0.438 238 A N 3.564 126.203 122.820 -0.302 0.000 2.260 238 A HA 0.708 5.028 4.320 0.000 0.000 0.314 238 A C -0.481 176.881 177.584 -0.370 0.000 1.257 238 A CA -0.565 51.265 52.037 -0.345 0.000 0.871 238 A CB 0.475 19.299 19.000 -0.293 0.000 1.166 238 A HN 0.602 nan 8.150 nan 0.000 0.522 239 V N 1.855 121.537 119.914 -0.387 0.000 2.547 239 V HA 0.740 4.860 4.120 0.000 0.000 0.299 239 V C 0.948 176.859 176.094 -0.305 0.000 1.040 239 V CA 0.297 62.418 62.300 -0.299 0.000 0.913 239 V CB 1.833 33.563 31.823 -0.155 0.000 0.992 239 V HN 1.157 nan 8.190 nan 0.000 0.449 240 G N 2.226 110.934 108.800 -0.152 0.000 4.908 240 G HA2 0.420 4.380 3.960 0.000 0.000 0.267 240 G HA3 0.420 4.380 3.960 0.000 0.000 0.267 240 G C 0.358 175.421 174.900 0.271 0.000 0.958 240 G CA 0.420 45.527 45.100 0.012 0.000 0.743 240 G HN 0.993 nan 8.290 nan 0.000 0.410 241 A N 1.019 124.003 122.820 0.272 0.000 2.898 241 A HA 0.482 4.802 4.320 0.000 0.000 0.288 241 A C 1.239 179.193 177.584 0.616 0.000 1.771 241 A CA 0.021 52.297 52.037 0.398 0.000 1.383 241 A CB -0.505 18.675 19.000 0.300 0.000 1.028 241 A HN 0.417 nan 8.150 nan 0.000 0.595 242 I N 0.209 121.111 120.570 0.552 0.000 2.364 242 I HA -0.008 4.162 4.170 0.000 0.000 0.241 242 I C 0.698 176.975 176.117 0.268 0.000 1.082 242 I CA 0.210 61.806 61.300 0.495 0.000 1.401 242 I CB -0.318 37.879 38.000 0.328 0.000 1.126 242 I HN 0.439 nan 8.210 nan 0.000 0.429 243 E N 2.714 123.048 120.200 0.223 0.000 2.442 243 E HA -0.060 4.290 4.350 0.000 0.000 0.262 243 E C -1.530 175.017 176.600 -0.089 0.000 1.004 243 E CA -0.900 55.458 56.400 -0.070 0.000 0.928 243 E CB -0.012 29.393 29.700 -0.493 0.000 0.937 243 E HN 0.140 nan 8.360 nan 0.000 0.446 244 P HA -0.290 nan 4.420 nan 0.000 0.216 244 P C 1.203 178.493 177.300 -0.016 0.000 1.153 244 P CA 1.495 64.544 63.100 -0.085 0.000 0.858 244 P CB 0.319 31.948 31.700 -0.117 0.000 0.789 245 Q N -0.810 118.888 119.800 -0.170 0.000 2.096 245 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 245 Q C 2.004 178.024 176.000 0.034 0.000 0.982 245 Q CA 1.606 57.325 55.803 -0.140 0.000 0.850 245 Q CB -0.402 28.150 28.738 -0.311 0.000 0.901 245 Q HN 0.101 nan 8.270 nan 0.000 0.422 246 F N -0.393 119.615 119.950 0.097 0.000 2.259 246 F HA -0.068 4.459 4.527 0.000 0.000 0.298 246 F C 1.977 177.846 175.800 0.115 0.000 1.088 246 F CA 0.328 58.385 58.000 0.095 0.000 1.358 246 F CB -1.046 38.011 39.000 0.096 0.000 1.040 246 F HN 0.138 nan 8.300 nan 0.000 0.505 247 F N 0.944 120.982 119.950 0.148 0.000 2.216 247 F HA -0.092 4.435 4.527 0.000 0.000 0.300 247 F C 2.244 178.085 175.800 0.067 0.000 1.085 247 F CA 0.905 58.945 58.000 0.068 0.000 1.326 247 F CB -0.466 38.499 39.000 -0.058 0.000 1.027 247 F HN -0.062 nan 8.300 nan 0.000 0.497 248 A N 0.591 123.517 122.820 0.177 0.000 1.845 248 A HA -0.092 4.228 4.320 0.000 0.000 0.215 248 A C 2.493 180.092 177.584 0.025 0.000 1.195 248 A CA 1.993 54.082 52.037 0.087 0.000 0.616 248 A CB -1.672 17.389 19.000 0.101 0.000 0.832 248 A HN 0.473 nan 8.150 nan 0.000 0.443 249 A N -0.223 122.652 122.820 0.092 0.000 1.903 249 A HA -0.188 4.132 4.320 0.000 0.000 0.219 249 A C 2.197 179.847 177.584 0.110 0.000 1.191 249 A CA 1.889 53.992 52.037 0.109 0.000 0.638 249 A CB -0.786 18.318 19.000 0.173 0.000 0.823 249 A HN 0.627 nan 8.150 nan 0.000 0.451 250 L N -1.048 120.188 121.223 0.021 0.000 1.990 250 L HA -0.179 4.161 4.340 0.000 0.000 0.213 250 L C 2.410 179.180 176.870 -0.167 0.000 1.072 250 L CA 2.373 57.155 54.840 -0.097 0.000 0.755 250 L CB -0.968 40.880 42.059 -0.353 0.000 0.889 250 L HN 0.379 nan 8.230 nan 0.000 0.432 251 L N -0.288 120.756 121.223 -0.299 0.000 2.141 251 L HA -0.158 4.182 4.340 0.000 0.000 0.209 251 L C 2.903 179.709 176.870 -0.107 0.000 1.094 251 L CA 1.691 56.391 54.840 -0.234 0.000 0.763 251 L CB -0.691 41.230 42.059 -0.231 0.000 0.908 251 L HN 0.333 nan 8.230 nan 0.000 0.437 252 S N -0.697 114.965 115.700 -0.064 0.000 2.343 252 S HA -0.140 4.330 4.470 0.000 0.000 0.212 252 S C 2.123 176.656 174.600 -0.111 0.000 1.033 252 S CA 1.336 59.502 58.200 -0.056 0.000 1.004 252 S CB -0.884 62.299 63.200 -0.029 0.000 0.977 252 S HN 0.480 nan 8.310 nan 0.000 0.427 253 G N 1.032 109.725 108.800 -0.179 0.000 2.499 253 G HA2 -0.163 3.797 3.960 0.000 0.000 0.221 253 G HA3 -0.163 3.797 3.960 0.000 0.000 0.221 253 G C 1.279 175.923 174.900 -0.427 0.000 1.109 253 G CA 1.003 45.801 45.100 -0.503 0.000 0.749 253 G HN 0.500 nan 8.290 nan 0.000 0.568 254 L N 0.630 121.736 121.223 -0.194 0.000 2.552 254 L HA 0.318 4.658 4.340 0.000 0.000 0.227 254 L C 1.855 178.692 176.870 -0.056 0.000 1.146 254 L CA 1.018 55.760 54.840 -0.163 0.000 0.858 254 L CB -0.250 41.610 42.059 -0.333 0.000 0.969 254 L HN 0.357 nan 8.230 nan 0.000 0.451 255 G N 0.233 108.994 108.800 -0.064 0.000 2.272 255 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 255 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 255 G C -0.164 174.722 174.900 -0.024 0.000 1.067 255 G CA 0.480 45.559 45.100 -0.035 0.000 0.902 255 G HN 0.290 nan 8.290 nan 0.000 0.500 256 L N -0.083 121.122 121.223 -0.030 0.000 2.386 256 L HA 0.681 5.021 4.340 0.000 0.000 0.271 256 L C 0.481 177.353 176.870 0.003 0.000 0.993 256 L CA -0.923 53.914 54.840 -0.004 0.000 0.819 256 L CB 2.248 44.316 42.059 0.015 0.000 1.294 256 L HN 0.213 nan 8.230 nan 0.000 0.414 257 S N 0.937 116.647 115.700 0.017 0.000 2.537 257 S HA 0.435 4.905 4.470 0.000 0.000 0.275 257 S C 1.149 175.777 174.600 0.046 0.000 1.272 257 S CA 0.131 58.345 58.200 0.024 0.000 1.050 257 S CB 1.667 64.879 63.200 0.020 0.000 0.961 257 S HN 0.727 nan 8.310 nan 0.000 0.496 258 A N 4.961 127.815 122.820 0.056 0.000 1.927 258 A HA -0.117 4.203 4.320 0.000 0.000 0.220 258 A C 2.319 179.954 177.584 0.086 0.000 1.185 258 A CA 2.335 54.429 52.037 0.094 0.000 0.639 258 A CB -1.458 17.596 19.000 0.090 0.000 0.820 258 A HN 1.279 nan 8.150 nan 0.000 0.451 259 A N -0.773 122.081 122.820 0.057 0.000 2.070 259 A HA -0.143 4.177 4.320 0.000 0.000 0.220 259 A C 1.728 179.339 177.584 0.046 0.000 1.159 259 A CA 1.691 53.756 52.037 0.046 0.000 0.656 259 A CB -0.424 18.594 19.000 0.031 0.000 0.800 259 A HN 0.550 nan 8.150 nan 0.000 0.453 260 D N -0.402 120.027 120.400 0.048 0.000 2.103 260 D HA 0.019 4.659 4.640 0.000 0.000 0.199 260 D C 0.606 176.938 176.300 0.053 0.000 0.978 260 D CA 0.931 54.957 54.000 0.043 0.000 0.829 260 D CB -0.134 40.689 40.800 0.039 0.000 0.981 260 D HN 0.216 nan 8.370 nan 0.000 0.464 261 V N 2.261 122.222 119.914 0.078 0.000 2.617 261 V HA 0.228 4.348 4.120 0.000 0.000 0.298 261 V C -1.998 174.164 176.094 0.112 0.000 1.048 261 V CA -1.655 60.697 62.300 0.087 0.000 0.964 261 V CB 1.362 33.265 31.823 0.133 0.000 1.004 261 V HN -0.081 nan 8.190 nan 0.000 0.466 262 P HA 0.114 nan 4.420 nan 0.000 0.271 262 P C -0.059 177.315 177.300 0.124 0.000 1.238 262 P CA -0.010 63.145 63.100 0.092 0.000 0.794 262 P CB 0.184 31.939 31.700 0.091 0.000 0.959 263 T N -2.038 112.549 114.554 0.056 0.000 2.913 263 T HA 0.138 4.488 4.350 0.000 0.000 0.287 263 T C 1.163 175.797 174.700 -0.111 0.000 1.008 263 T CA -0.550 61.531 62.100 -0.031 0.000 1.067 263 T CB 0.589 69.429 68.868 -0.047 0.000 0.996 263 T HN 0.336 nan 8.240 nan 0.000 0.513 264 Q N 0.125 119.669 119.800 -0.426 0.000 2.173 264 Q HA -0.117 4.223 4.340 0.000 0.000 0.208 264 Q C 1.901 177.866 176.000 -0.058 0.000 0.989 264 Q CA 1.093 56.609 55.803 -0.478 0.000 0.872 264 Q CB -0.238 27.950 28.738 -0.916 0.000 0.909 264 Q HN 0.571 nan 8.270 nan 0.000 0.420 265 L N 1.193 122.345 121.223 -0.117 0.000 2.201 265 L HA -0.108 4.232 4.340 0.000 0.000 0.212 265 L C 0.916 177.720 176.870 -0.110 0.000 1.105 265 L CA 1.286 56.076 54.840 -0.083 0.000 0.775 265 L CB -0.655 41.353 42.059 -0.084 0.000 0.913 265 L HN 0.187 nan 8.230 nan 0.000 0.440 266 D N 0.120 120.465 120.400 -0.091 0.000 2.848 266 D HA -0.035 4.605 4.640 0.000 0.000 0.232 266 D C 1.673 177.792 176.300 -0.300 0.000 1.107 266 D CA 0.035 53.962 54.000 -0.122 0.000 1.020 266 D CB -0.062 40.714 40.800 -0.040 0.000 1.148 266 D HN -0.001 nan 8.370 nan 0.000 0.453 267 V N 1.785 121.366 119.914 -0.556 0.000 2.313 267 V HA -0.374 3.746 4.120 0.000 0.000 0.253 267 V C 2.579 178.315 176.094 -0.596 0.000 1.070 267 V CA 2.193 63.831 62.300 -1.104 0.000 1.057 267 V CB -0.845 30.580 31.823 -0.663 0.000 0.653 267 V HN 0.574 nan 8.190 nan 0.000 0.450 268 A N 0.099 122.752 122.820 -0.278 0.000 2.024 268 A HA -0.101 4.219 4.320 0.000 0.000 0.220 268 A C 2.150 179.701 177.584 -0.055 0.000 1.164 268 A CA 1.877 53.839 52.037 -0.126 0.000 0.643 268 A CB -0.792 18.160 19.000 -0.080 0.000 0.806 268 A HN 0.633 nan 8.150 nan 0.000 0.451 269 G N -2.985 105.789 108.800 -0.043 0.000 3.284 269 G HA2 0.193 4.154 3.960 0.000 0.000 0.236 269 G HA3 0.193 4.154 3.960 0.000 0.000 0.236 269 G C 1.045 176.052 174.900 0.178 0.000 1.158 269 G CA 0.035 45.167 45.100 0.054 0.000 0.774 269 G HN 0.625 nan 8.290 nan 0.000 0.545 270 Y N 1.259 121.591 120.300 0.052 0.000 2.097 270 Y HA -0.162 4.388 4.550 0.000 0.000 0.282 270 Y C 0.375 176.330 175.900 0.091 0.000 1.152 270 Y CA 0.973 59.120 58.100 0.079 0.000 1.136 270 Y CB -0.732 37.780 38.460 0.086 0.000 0.975 270 Y HN 0.243 nan 8.280 nan 0.000 0.498 271 P HA -0.266 nan 4.420 nan 0.000 0.217 271 P C 1.291 178.723 177.300 0.220 0.000 1.151 271 P CA 1.996 65.222 63.100 0.210 0.000 0.849 271 P CB -0.151 31.635 31.700 0.142 0.000 0.787 272 Q N -1.116 118.776 119.800 0.153 0.000 2.083 272 Q HA -0.132 4.209 4.340 0.000 0.000 0.198 272 Q C 2.146 178.174 176.000 0.047 0.000 0.969 272 Q CA 1.165 57.026 55.803 0.097 0.000 0.838 272 Q CB -0.498 28.281 28.738 0.067 0.000 0.900 272 Q HN 0.157 nan 8.270 nan 0.000 0.436 273 M N -0.240 119.371 119.600 0.019 0.000 2.149 273 M HA -0.239 4.241 4.480 0.000 0.000 0.261 273 M C 1.942 178.048 176.300 -0.324 0.000 1.064 273 M CA 1.684 56.842 55.300 -0.237 0.000 1.102 273 M CB -0.280 32.201 32.600 -0.200 0.000 1.369 273 M HN 0.373 nan 8.290 nan 0.000 0.408 274 Y N 1.572 121.812 120.300 -0.100 0.000 2.128 274 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 274 Y C 1.821 177.810 175.900 0.149 0.000 1.154 274 Y CA 2.209 60.380 58.100 0.119 0.000 1.149 274 Y CB -0.679 37.888 38.460 0.177 0.000 0.976 274 Y HN 0.373 nan 8.280 nan 0.000 0.505 275 D N 0.165 120.559 120.400 -0.009 0.000 2.097 275 D HA -0.181 4.459 4.640 0.000 0.000 0.195 275 D C 2.225 178.481 176.300 -0.074 0.000 0.989 275 D CA 1.804 55.743 54.000 -0.103 0.000 0.827 275 D CB -0.368 40.440 40.800 0.014 0.000 0.966 275 D HN 0.376 nan 8.370 nan 0.000 0.456 276 I N 0.586 121.127 120.570 -0.048 0.000 2.208 276 I HA -0.227 3.943 4.170 0.000 0.000 0.245 276 I C 2.364 178.533 176.117 0.086 0.000 1.097 276 I CA 1.015 62.312 61.300 -0.005 0.000 1.363 276 I CB -0.515 37.467 38.000 -0.031 0.000 1.051 276 I HN 0.006 nan 8.210 nan 0.000 0.413 277 F N -0.141 119.705 119.950 -0.172 0.000 2.113 277 F HA -0.208 4.319 4.527 0.000 0.000 0.297 277 F C 2.560 178.103 175.800 -0.429 0.000 1.103 277 F CA 0.475 58.249 58.000 -0.377 0.000 1.248 277 F CB -0.443 38.264 39.000 -0.488 0.000 0.999 277 F HN 0.060 nan 8.300 nan 0.000 0.475 278 A N 0.339 123.054 122.820 -0.174 0.000 1.883 278 A HA -0.280 4.040 4.320 0.000 0.000 0.217 278 A C 1.836 179.443 177.584 0.038 0.000 1.186 278 A CA 2.043 54.044 52.037 -0.060 0.000 0.624 278 A CB -0.858 18.002 19.000 -0.232 0.000 0.822 278 A HN 0.382 nan 8.150 nan 0.000 0.444 279 E N -0.100 120.103 120.200 0.004 0.000 2.013 279 E HA -0.265 4.085 4.350 0.000 0.000 0.202 279 E C 2.169 178.823 176.600 0.089 0.000 1.018 279 E CA 2.094 58.519 56.400 0.041 0.000 0.834 279 E CB -0.287 29.426 29.700 0.023 0.000 0.770 279 E HN 0.445 nan 8.360 nan 0.000 0.459 280 R N -1.091 119.446 120.500 0.062 0.000 2.083 280 R HA -0.119 4.221 4.340 0.000 0.000 0.237 280 R C 2.308 178.804 176.300 0.327 0.000 1.137 280 R CA 1.817 57.983 56.100 0.110 0.000 0.951 280 R CB -0.814 29.467 30.300 -0.033 0.000 0.851 280 R HN 0.259 nan 8.270 nan 0.000 0.434 281 F N -0.148 119.886 119.950 0.141 0.000 2.202 281 F HA -0.085 4.442 4.527 0.000 0.000 0.301 281 F C 2.066 178.169 175.800 0.505 0.000 1.082 281 F CA 1.345 59.457 58.000 0.187 0.000 1.313 281 F CB -0.469 38.416 39.000 -0.192 0.000 1.024 281 F HN 0.154 nan 8.300 nan 0.000 0.495 282 A N -1.138 121.953 122.820 0.452 0.000 2.251 282 A HA 0.079 4.399 4.320 0.000 0.000 0.209 282 A C 1.839 179.544 177.584 0.202 0.000 1.187 282 A CA 0.823 53.039 52.037 0.299 0.000 0.823 282 A CB -0.853 18.260 19.000 0.189 0.000 0.846 282 A HN 0.268 nan 8.150 nan 0.000 0.486 283 S N -0.885 114.942 115.700 0.212 0.000 2.577 283 S HA 0.372 4.842 4.470 0.000 0.000 0.219 283 S C 0.574 175.120 174.600 -0.089 0.000 0.962 283 S CA -0.516 57.718 58.200 0.056 0.000 0.921 283 S CB 0.101 63.327 63.200 0.043 0.000 0.789 283 S HN 0.519 nan 8.310 nan 0.000 0.497 284 R N 0.241 120.668 120.500 -0.121 0.000 2.752 284 R HA 0.462 4.802 4.340 0.000 0.000 0.271 284 R C -1.031 175.137 176.300 -0.220 0.000 1.026 284 R CA -0.506 55.344 56.100 -0.416 0.000 0.901 284 R CB 1.077 30.667 30.300 -1.184 0.000 1.243 284 R HN 0.323 nan 8.270 nan 0.000 0.463 285 T N -1.960 112.466 114.554 -0.214 0.000 2.913 285 T HA 0.195 4.545 4.350 0.000 0.000 0.287 285 T C 1.096 175.839 174.700 0.072 0.000 1.008 285 T CA -0.763 61.313 62.100 -0.041 0.000 1.067 285 T CB 1.839 70.677 68.868 -0.051 0.000 0.996 285 T HN 0.714 nan 8.240 nan 0.000 0.513 286 R N 1.058 121.650 120.500 0.154 0.000 2.119 286 R HA -0.214 4.126 4.340 0.000 0.000 0.246 286 R C 1.211 177.626 176.300 0.192 0.000 1.146 286 R CA 2.580 58.813 56.100 0.222 0.000 0.962 286 R CB -0.726 29.642 30.300 0.114 0.000 0.863 286 R HN 0.830 nan 8.270 nan 0.000 0.442 287 D N 0.069 120.525 120.400 0.093 0.000 2.087 287 D HA -0.185 4.455 4.640 0.000 0.000 0.192 287 D C 1.826 178.169 176.300 0.072 0.000 0.993 287 D CA 1.931 55.970 54.000 0.066 0.000 0.828 287 D CB -0.275 40.537 40.800 0.020 0.000 0.968 287 D HN 0.438 nan 8.370 nan 0.000 0.448 288 E N -0.138 120.062 120.200 -0.000 0.000 2.049 288 E HA -0.218 4.132 4.350 0.000 0.000 0.198 288 E C 2.217 178.857 176.600 0.066 0.000 1.007 288 E CA 1.114 57.474 56.400 -0.066 0.000 0.809 288 E CB -0.371 29.178 29.700 -0.251 0.000 0.749 288 E HN 0.477 nan 8.360 nan 0.000 0.450 289 W N 0.898 122.250 121.300 0.087 0.000 2.335 289 W HA -0.213 4.447 4.660 0.000 0.000 0.311 289 W C 2.716 179.368 176.519 0.222 0.000 1.213 289 W CA 1.041 58.500 57.345 0.190 0.000 1.274 289 W CB -0.356 29.280 29.460 0.294 0.000 1.148 289 W HN 0.075 nan 8.180 nan 0.000 0.498 290 T N 0.102 114.901 114.554 0.407 0.000 2.720 290 T HA -0.230 4.120 4.350 0.000 0.000 0.268 290 T C 1.578 176.397 174.700 0.199 0.000 1.037 290 T CA 1.522 63.776 62.100 0.257 0.000 1.144 290 T CB -0.303 68.657 68.868 0.154 0.000 0.864 290 T HN 0.167 nan 8.240 nan 0.000 0.444 291 R N 0.284 120.875 120.500 0.150 0.000 2.070 291 R HA -0.056 4.284 4.340 0.000 0.000 0.232 291 R C 2.540 178.878 176.300 0.064 0.000 1.138 291 R CA 1.238 57.386 56.100 0.079 0.000 0.936 291 R CB -0.969 29.351 30.300 0.033 0.000 0.839 291 R HN 0.225 nan 8.270 nan 0.000 0.429 292 V N 0.902 120.854 119.914 0.064 0.000 2.217 292 V HA -0.288 3.832 4.120 0.000 0.000 0.248 292 V C 1.967 177.981 176.094 -0.134 0.000 1.050 292 V CA 2.046 64.300 62.300 -0.077 0.000 1.007 292 V CB -0.618 31.133 31.823 -0.120 0.000 0.639 292 V HN 0.233 nan 8.190 nan 0.000 0.452 293 F N 0.808 120.817 119.950 0.098 0.000 2.771 293 F HA 0.305 4.832 4.527 0.000 0.000 0.299 293 F C 1.452 177.259 175.800 0.013 0.000 1.177 293 F CA 0.139 58.157 58.000 0.030 0.000 1.450 293 F CB -0.848 38.154 39.000 0.003 0.000 1.114 293 F HN 0.077 nan 8.300 nan 0.000 0.587 294 A N 0.396 123.307 122.820 0.151 0.000 2.546 294 A HA 0.374 4.694 4.320 0.000 0.000 0.243 294 A C 1.682 179.299 177.584 0.055 0.000 1.063 294 A CA 0.617 52.708 52.037 0.090 0.000 0.757 294 A CB -0.642 18.397 19.000 0.064 0.000 0.991 294 A HN 0.828 nan 8.150 nan 0.000 0.503 295 G N 1.768 110.588 108.800 0.034 0.000 2.322 295 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 295 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 295 G C 0.774 175.685 174.900 0.019 0.000 0.992 295 G CA 1.659 46.769 45.100 0.016 0.000 0.624 295 G HN 2.187 nan 8.290 nan 0.000 0.543 296 T N -1.689 112.891 114.554 0.043 0.000 2.904 296 T HA 0.521 4.871 4.350 0.000 0.000 0.290 296 T C 0.364 175.078 174.700 0.024 0.000 1.018 296 T CA 0.245 62.377 62.100 0.054 0.000 1.075 296 T CB 1.501 70.424 68.868 0.092 0.000 0.986 296 T HN -0.065 nan 8.240 nan 0.000 0.523 297 D N 1.234 121.651 120.400 0.027 0.000 2.400 297 D HA 0.275 4.915 4.640 0.000 0.000 0.243 297 D C 1.703 177.939 176.300 -0.108 0.000 1.184 297 D CA 0.111 54.058 54.000 -0.087 0.000 0.853 297 D CB -0.495 40.334 40.800 0.048 0.000 0.944 297 D HN 0.741 nan 8.370 nan 0.000 0.501 298 A N -0.680 122.147 122.820 0.011 0.000 2.168 298 A HA -0.059 4.261 4.320 0.000 0.000 0.215 298 A C 1.483 178.999 177.584 -0.114 0.000 1.152 298 A CA 0.074 52.135 52.037 0.040 0.000 0.716 298 A CB -0.405 18.725 19.000 0.217 0.000 0.794 298 A HN 0.419 nan 8.150 nan 0.000 0.465 299 C N -1.262 117.914 119.300 -0.207 0.000 4.350 299 C HA -0.100 4.360 4.460 0.000 0.000 0.302 299 C C 0.233 175.083 174.990 -0.234 0.000 1.390 299 C CA 0.278 59.160 59.018 -0.226 0.000 2.016 299 C CB -3.176 24.452 27.740 -0.186 0.000 1.271 299 C HN 0.436 nan 8.230 nan 0.000 0.760 300 V N 1.112 120.864 119.914 -0.270 0.000 2.443 300 V HA 0.745 4.865 4.120 0.000 0.000 0.293 300 V C 0.384 176.354 176.094 -0.207 0.000 1.021 300 V CA 0.340 62.411 62.300 -0.382 0.000 0.848 300 V CB 2.138 33.416 31.823 -0.907 0.000 0.998 300 V HN 0.589 nan 8.190 nan 0.000 0.424 301 T N 3.018 117.460 114.554 -0.188 0.000 2.901 301 T HA 0.719 5.069 4.350 0.000 0.000 0.293 301 T C -3.166 171.476 174.700 -0.097 0.000 1.084 301 T CA -2.393 59.644 62.100 -0.106 0.000 1.008 301 T CB 2.741 71.542 68.868 -0.111 0.000 1.170 301 T HN 0.427 nan 8.240 nan 0.000 0.509 302 P HA 0.344 nan 4.420 nan 0.000 0.286 302 P C -0.475 176.796 177.300 -0.050 0.000 1.269 302 P CA -0.497 62.591 63.100 -0.019 0.000 0.787 302 P CB 1.064 32.781 31.700 0.027 0.000 0.920 303 V N 5.278 125.162 119.914 -0.048 0.000 2.397 303 V HA 0.053 4.173 4.120 0.000 0.000 0.262 303 V C 0.884 176.943 176.094 -0.059 0.000 1.047 303 V CA 0.087 62.343 62.300 -0.072 0.000 1.003 303 V CB -0.490 31.305 31.823 -0.048 0.000 1.037 303 V HN 0.366 nan 8.190 nan 0.000 0.480 304 L N 4.428 125.596 121.223 -0.092 0.000 2.357 304 L HA 0.751 5.091 4.340 0.000 0.000 0.273 304 L C 0.675 177.451 176.870 -0.157 0.000 1.080 304 L CA -0.342 54.447 54.840 -0.085 0.000 0.803 304 L CB 1.230 43.254 42.059 -0.058 0.000 1.174 304 L HN 0.657 nan 8.230 nan 0.000 0.443 305 A N 1.305 124.055 122.820 -0.117 0.000 2.257 305 A HA 0.283 4.604 4.320 0.000 0.000 0.289 305 A C 0.490 178.011 177.584 -0.106 0.000 1.095 305 A CA -0.405 51.524 52.037 -0.179 0.000 0.836 305 A CB 0.193 19.157 19.000 -0.060 0.000 1.111 305 A HN 0.885 nan 8.150 nan 0.000 0.497 306 W N 0.573 121.877 121.300 0.007 0.000 2.290 306 W HA -0.261 4.399 4.660 0.000 0.000 0.328 306 W C 2.598 179.121 176.519 0.005 0.000 1.272 306 W CA 1.799 59.146 57.345 0.004 0.000 1.262 306 W CB -0.603 28.859 29.460 0.003 0.000 1.151 306 W HN 0.659 nan 8.180 nan 0.000 0.473 307 S N 0.104 115.952 115.700 0.247 0.000 2.365 307 S HA -0.253 4.217 4.470 0.000 0.000 0.225 307 S C 1.418 176.075 174.600 0.094 0.000 1.039 307 S CA 1.870 60.154 58.200 0.140 0.000 1.033 307 S CB -0.563 62.699 63.200 0.103 0.000 0.887 307 S HN 0.386 nan 8.310 nan 0.000 0.447 308 E N 1.060 121.301 120.200 0.068 0.000 2.106 308 E HA -0.068 4.282 4.350 0.000 0.000 0.192 308 E C 2.352 178.977 176.600 0.040 0.000 0.984 308 E CA 0.923 57.346 56.400 0.039 0.000 0.806 308 E CB -0.242 29.465 29.700 0.012 0.000 0.750 308 E HN 0.527 nan 8.360 nan 0.000 0.458 309 A N 1.443 124.293 122.820 0.050 0.000 1.898 309 A HA -0.060 4.260 4.320 0.000 0.000 0.216 309 A C 2.391 180.018 177.584 0.073 0.000 1.181 309 A CA 1.458 53.528 52.037 0.055 0.000 0.620 309 A CB -0.596 18.444 19.000 0.066 0.000 0.819 309 A HN 0.283 nan 8.150 nan 0.000 0.442 310 A N -0.405 122.471 122.820 0.093 0.000 2.076 310 A HA -0.173 4.147 4.320 0.000 0.000 0.220 310 A C 1.712 179.323 177.584 0.045 0.000 1.160 310 A CA 1.932 54.012 52.037 0.071 0.000 0.653 310 A CB -0.569 18.476 19.000 0.075 0.000 0.801 310 A HN 0.585 nan 8.150 nan 0.000 0.455 311 N N -0.885 117.841 118.700 0.043 0.000 2.214 311 N HA 0.045 4.785 4.740 0.000 0.000 0.214 311 N C -0.050 175.479 175.510 0.031 0.000 1.132 311 N CA -0.215 52.854 53.050 0.032 0.000 0.856 311 N CB -0.303 38.202 38.487 0.030 0.000 1.020 311 N HN 0.449 nan 8.380 nan 0.000 0.509 312 N N 0.225 118.947 118.700 0.037 0.000 2.492 312 N HA -0.024 4.716 4.740 0.000 0.000 0.262 312 N C 0.477 176.014 175.510 0.044 0.000 1.202 312 N CA 0.114 53.190 53.050 0.043 0.000 0.926 312 N CB 0.708 39.228 38.487 0.054 0.000 1.078 312 N HN 0.013 nan 8.380 nan 0.000 0.454 313 D N 1.060 121.491 120.400 0.052 0.000 2.106 313 D HA -0.209 4.431 4.640 0.000 0.000 0.191 313 D C 1.286 177.622 176.300 0.059 0.000 0.997 313 D CA 1.643 55.673 54.000 0.051 0.000 0.834 313 D CB -0.453 40.382 40.800 0.058 0.000 0.956 313 D HN 0.739 nan 8.370 nan 0.000 0.448 314 H N -0.171 118.902 119.070 0.004 0.000 2.270 314 H HA -0.050 4.506 4.556 0.000 0.000 0.299 314 H C 1.864 177.194 175.328 0.003 0.000 1.077 314 H CA 1.229 57.278 56.048 0.001 0.000 1.294 314 H CB -0.520 29.241 29.762 -0.002 0.000 1.371 314 H HN -0.019 nan 8.280 nan 0.000 0.491 315 L N 0.716 121.930 121.223 -0.015 0.000 2.263 315 L HA -0.155 4.185 4.340 0.000 0.000 0.216 315 L C 2.316 179.140 176.870 -0.076 0.000 1.111 315 L CA 1.557 56.362 54.840 -0.057 0.000 0.773 315 L CB -0.379 41.698 42.059 0.031 0.000 0.906 315 L HN 0.282 nan 8.230 nan 0.000 0.439 316 K N -1.328 119.038 120.400 -0.057 0.000 2.044 316 K HA 0.044 4.364 4.320 0.000 0.000 0.204 316 K C 2.205 178.762 176.600 -0.072 0.000 1.045 316 K CA 0.916 57.176 56.287 -0.045 0.000 0.951 316 K CB -0.213 32.277 32.500 -0.016 0.000 0.738 316 K HN 0.262 nan 8.250 nan 0.000 0.443 317 A N 2.100 124.865 122.820 -0.092 0.000 1.869 317 A HA -0.217 4.103 4.320 0.000 0.000 0.218 317 A C 1.960 179.469 177.584 -0.124 0.000 1.203 317 A CA 1.639 53.618 52.037 -0.096 0.000 0.638 317 A CB -0.592 18.351 19.000 -0.095 0.000 0.831 317 A HN 0.260 nan 8.150 nan 0.000 0.450 318 R N 0.374 120.744 120.500 -0.216 0.000 2.339 318 R HA 0.029 4.369 4.340 0.000 0.000 0.199 318 R C 0.663 176.896 176.300 -0.111 0.000 1.018 318 R CA 0.717 56.710 56.100 -0.180 0.000 1.036 318 R CB -0.495 29.645 30.300 -0.266 0.000 0.899 318 R HN 0.875 nan 8.270 nan 0.000 0.473 319 S N -0.971 114.672 115.700 -0.095 0.000 3.524 319 S HA -0.194 4.276 4.470 0.000 0.000 0.377 319 S C 0.586 175.157 174.600 -0.048 0.000 0.949 319 S CA 1.005 59.169 58.200 -0.059 0.000 1.264 319 S CB -2.048 61.124 63.200 -0.046 0.000 0.918 319 S HN 0.342 nan 8.310 nan 0.000 0.517 320 T N 0.295 114.820 114.554 -0.048 0.000 2.852 320 T HA 0.173 4.524 4.350 0.000 0.000 0.256 320 T C 1.054 175.751 174.700 -0.005 0.000 1.038 320 T CA 1.105 63.191 62.100 -0.023 0.000 1.141 320 T CB -0.107 68.754 68.868 -0.013 0.000 0.869 320 T HN 1.374 nan 8.240 nan 0.000 0.439 321 V N 2.519 122.435 119.914 0.002 0.000 2.311 321 V HA 0.674 4.794 4.120 0.000 0.000 0.275 321 V C -0.291 175.803 176.094 -0.001 0.000 1.022 321 V CA -1.436 60.873 62.300 0.014 0.000 0.830 321 V CB -0.240 31.608 31.823 0.043 0.000 1.012 321 V HN 0.439 nan 8.190 nan 0.000 0.452 322 I N 1.362 121.924 120.570 -0.013 0.000 2.863 322 I HA 0.761 4.931 4.170 0.000 0.000 0.311 322 I C -0.001 176.101 176.117 -0.025 0.000 1.026 322 I CA -0.540 60.746 61.300 -0.023 0.000 1.077 322 I CB 2.502 40.479 38.000 -0.039 0.000 1.262 322 I HN 0.356 nan 8.210 nan 0.000 0.461 323 T N 3.954 118.491 114.554 -0.028 0.000 3.016 323 T HA 0.599 4.949 4.350 0.000 0.000 0.335 323 T C 0.083 174.752 174.700 -0.052 0.000 1.176 323 T CA -0.392 61.694 62.100 -0.024 0.000 0.987 323 T CB 0.350 69.213 68.868 -0.009 0.000 1.073 323 T HN 0.738 nan 8.240 nan 0.000 0.547 324 A N 3.137 125.910 122.820 -0.079 0.000 2.310 324 A HA 0.525 4.845 4.320 0.000 0.000 0.299 324 A C 0.315 177.846 177.584 -0.088 0.000 1.147 324 A CA -0.887 51.020 52.037 -0.215 0.000 0.818 324 A CB -0.276 18.539 19.000 -0.309 0.000 1.096 324 A HN 0.971 nan 8.150 nan 0.000 0.495 325 H N 0.357 119.426 119.070 -0.002 0.000 2.248 325 H HA 0.126 4.682 4.556 0.000 0.000 0.260 325 H C 0.968 176.294 175.328 -0.003 0.000 0.652 325 H CA 0.842 56.889 56.048 -0.002 0.000 1.331 325 H CB -1.209 28.552 29.762 -0.001 0.000 1.386 325 H HN 1.934 nan 8.280 nan 0.000 0.342 326 G N 0.790 109.678 108.800 0.146 0.000 2.344 326 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 326 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 326 G C -0.397 174.536 174.900 0.056 0.000 1.293 326 G CA -0.020 45.133 45.100 0.089 0.000 1.305 326 G HN 0.915 nan 8.290 nan 0.000 0.484 327 V N 0.758 120.701 119.914 0.050 0.000 3.204 327 V HA 0.700 4.820 4.120 0.000 0.000 0.316 327 V C 0.354 176.455 176.094 0.011 0.000 1.160 327 V CA -0.841 61.472 62.300 0.022 0.000 1.044 327 V CB 1.307 33.133 31.823 0.006 0.000 1.136 327 V HN 0.758 nan 8.190 nan 0.000 0.455 328 Q N 1.908 121.709 119.800 0.000 0.000 2.337 328 Q HA 0.422 4.762 4.340 0.000 0.000 0.270 328 Q C -0.267 175.723 176.000 -0.018 0.000 1.002 328 Q CA 0.025 55.826 55.803 -0.004 0.000 0.888 328 Q CB 0.478 29.219 28.738 0.005 0.000 1.222 328 Q HN 0.783 nan 8.270 nan 0.000 0.400 329 Q N -0.096 119.694 119.800 -0.017 0.000 2.832 329 Q HA 0.744 5.084 4.340 0.000 0.000 0.331 329 Q C -1.816 174.174 176.000 -0.016 0.000 0.833 329 Q CA -1.152 54.635 55.803 -0.027 0.000 0.794 329 Q CB 0.994 29.717 28.738 -0.024 0.000 1.387 329 Q HN 0.530 nan 8.270 nan 0.000 0.508 330 A N 0.518 123.327 122.820 -0.019 0.000 2.276 330 A HA 0.766 5.086 4.320 0.000 0.000 0.316 330 A C -0.108 177.469 177.584 -0.011 0.000 1.229 330 A CA -0.030 52.003 52.037 -0.006 0.000 0.851 330 A CB 0.823 19.824 19.000 0.002 0.000 1.165 330 A HN 0.794 nan 8.150 nan 0.000 0.513 331 A N 3.972 126.786 122.820 -0.010 0.000 2.425 331 A HA 0.568 4.888 4.320 0.000 0.000 0.242 331 A C -2.080 175.502 177.584 -0.004 0.000 1.077 331 A CA -0.891 51.139 52.037 -0.012 0.000 0.781 331 A CB -0.741 18.250 19.000 -0.016 0.000 1.020 331 A HN 0.660 nan 8.150 nan 0.000 0.494 332 P HA 0.382 nan 4.420 nan 0.000 0.269 332 P C -0.415 176.898 177.300 0.023 0.000 1.211 332 P CA 0.647 63.756 63.100 0.015 0.000 0.781 332 P CB 0.596 32.316 31.700 0.033 0.000 0.877 333 A N 1.420 124.260 122.820 0.032 0.000 2.605 333 A HA 0.659 4.979 4.320 0.000 0.000 0.294 333 A C -2.680 174.926 177.584 0.036 0.000 1.062 333 A CA -0.916 51.129 52.037 0.013 0.000 0.682 333 A CB 0.349 19.348 19.000 -0.002 0.000 1.278 333 A HN 0.443 nan 8.150 nan 0.000 0.410 334 P HA 0.471 nan 4.420 nan 0.000 0.297 334 P C -0.974 176.155 177.300 -0.285 0.000 1.303 334 P CA -0.377 62.610 63.100 -0.189 0.000 0.753 334 P CB 0.514 32.035 31.700 -0.298 0.000 1.281 335 R N -0.369 119.918 120.500 -0.356 0.000 2.338 335 R HA 0.504 4.844 4.340 0.000 0.000 0.317 335 R C -0.614 175.426 176.300 -0.433 0.000 0.968 335 R CA -0.380 55.567 56.100 -0.255 0.000 0.849 335 R CB 0.593 30.825 30.300 -0.112 0.000 1.128 335 R HN 0.358 nan 8.270 nan 0.000 0.448 336 F N 0.360 120.311 119.950 0.000 0.000 2.422 336 F HA 0.141 4.668 4.527 0.000 0.000 0.333 336 F C 1.748 177.550 175.800 0.002 0.000 1.095 336 F CA -0.471 57.531 58.000 0.002 0.000 1.038 336 F CB 1.896 40.897 39.000 0.003 0.000 1.156 336 F HN 0.564 nan 8.300 nan 0.000 0.483 337 S N 1.743 117.536 115.700 0.154 0.000 2.414 337 S HA -0.052 4.418 4.470 0.000 0.000 0.227 337 S C 1.809 176.462 174.600 0.087 0.000 1.022 337 S CA 0.624 58.878 58.200 0.090 0.000 0.958 337 S CB -0.094 63.140 63.200 0.057 0.000 0.797 337 S HN 0.758 nan 8.310 nan 0.000 0.493 338 R N 1.352 121.914 120.500 0.103 0.000 2.221 338 R HA 0.085 4.425 4.340 0.000 0.000 0.195 338 R C 0.235 176.566 176.300 0.052 0.000 0.956 338 R CA 1.296 57.435 56.100 0.065 0.000 1.064 338 R CB 0.351 30.682 30.300 0.051 0.000 1.049 338 R HN 0.542 nan 8.270 nan 0.000 0.534 339 T N 0.215 114.807 114.554 0.065 0.000 3.532 339 T HA 0.389 4.739 4.350 0.000 0.000 0.241 339 T C -2.420 172.295 174.700 0.024 0.000 1.238 339 T CA -1.789 60.312 62.100 0.003 0.000 1.405 339 T CB 1.086 69.905 68.868 -0.081 0.000 0.971 339 T HN 0.019 nan 8.240 nan 0.000 0.640 340 P HA 0.290 nan 4.420 nan 0.000 0.273 340 P C -0.083 177.268 177.300 0.084 0.000 1.258 340 P CA -0.240 62.949 63.100 0.149 0.000 0.802 340 P CB 0.496 32.258 31.700 0.103 0.000 1.040 341 A N 0.481 123.365 122.820 0.106 0.000 2.331 341 A HA 0.562 4.882 4.320 0.000 0.000 0.283 341 A C 0.942 178.547 177.584 0.034 0.000 1.142 341 A CA -0.070 52.003 52.037 0.059 0.000 0.812 341 A CB -0.306 18.741 19.000 0.078 0.000 1.074 341 A HN 0.618 nan 8.150 nan 0.000 0.497 342 G N 1.823 110.634 108.800 0.018 0.000 2.712 342 G HA2 0.449 4.409 3.960 0.000 0.000 0.258 342 G HA3 0.449 4.409 3.960 0.000 0.000 0.258 342 G C -1.961 172.944 174.900 0.009 0.000 1.241 342 G CA -0.782 44.326 45.100 0.013 0.000 0.923 342 G HN 0.677 nan 8.290 nan 0.000 0.548 343 P HA 0.158 nan 4.420 nan 0.000 0.269 343 P C 0.214 177.506 177.300 -0.013 0.000 1.209 343 P CA -0.189 62.901 63.100 -0.017 0.000 0.776 343 P CB 0.952 32.639 31.700 -0.023 0.000 0.876 344 V N 1.158 121.046 119.914 -0.043 0.000 2.485 344 V HA 0.230 4.350 4.120 0.000 0.000 0.287 344 V C 0.806 176.931 176.094 0.050 0.000 1.022 344 V CA -0.373 61.917 62.300 -0.017 0.000 1.067 344 V CB -0.635 31.162 31.823 -0.044 0.000 0.967 344 V HN 0.408 nan 8.190 nan 0.000 0.479 345 R N 5.765 126.351 120.500 0.143 0.000 2.543 345 R HA 0.512 4.852 4.340 0.000 0.000 0.268 345 R C -2.263 174.209 176.300 0.287 0.000 1.067 345 R CA -1.631 54.628 56.100 0.265 0.000 1.142 345 R CB 0.982 31.352 30.300 0.117 0.000 1.110 345 R HN 0.632 nan 8.270 nan 0.000 0.549 346 P HA 0.269 nan 4.420 nan 0.000 0.280 346 P C -2.661 174.632 177.300 -0.013 0.000 1.272 346 P CA -1.867 61.200 63.100 -0.055 0.000 0.819 346 P CB 0.447 31.841 31.700 -0.510 0.000 1.122 347 P HA 0.200 nan 4.420 nan 0.000 0.271 347 P C -2.327 174.967 177.300 -0.011 0.000 1.233 347 P CA -1.126 61.991 63.100 0.029 0.000 0.789 347 P CB -1.440 30.293 31.700 0.054 0.000 0.951 348 P HA -0.025 nan 4.420 nan 0.000 0.260 348 P C 0.312 177.588 177.300 -0.041 0.000 1.207 348 P CA 0.684 63.760 63.100 -0.039 0.000 0.780 348 P CB -0.026 31.637 31.700 -0.062 0.000 0.789 349 A N 3.836 126.628 122.820 -0.047 0.000 1.969 349 A HA 0.278 4.598 4.320 0.000 0.000 0.218 349 A C 0.999 178.560 177.584 -0.039 0.000 1.169 349 A CA 1.721 53.731 52.037 -0.045 0.000 0.635 349 A CB -0.334 18.635 19.000 -0.052 0.000 0.810 349 A HN 0.576 nan 8.150 nan 0.000 0.445 350 A N -2.232 120.563 122.820 -0.042 0.000 2.589 350 A HA 0.650 4.970 4.320 0.000 0.000 0.296 350 A C -0.138 177.418 177.584 -0.048 0.000 1.062 350 A CA -0.139 51.874 52.037 -0.040 0.000 0.686 350 A CB 0.091 19.070 19.000 -0.035 0.000 1.282 350 A HN 1.501 nan 8.150 nan 0.000 0.404 351 A N 1.152 123.943 122.820 -0.049 0.000 2.511 351 A HA 0.532 4.852 4.320 0.000 0.000 0.242 351 A C 0.862 178.412 177.584 -0.058 0.000 1.069 351 A CA 0.903 52.906 52.037 -0.057 0.000 0.763 351 A CB -0.429 18.540 19.000 -0.052 0.000 1.001 351 A HN 2.078 nan 8.150 nan 0.000 0.498 352 T N 2.001 116.514 114.554 -0.070 0.000 2.882 352 T HA 0.506 4.856 4.350 0.000 0.000 0.287 352 T C -1.615 173.039 174.700 -0.078 0.000 0.992 352 T CA -1.440 60.615 62.100 -0.074 0.000 1.076 352 T CB 0.950 69.764 68.868 -0.091 0.000 0.961 352 T HN 0.411 nan 8.240 nan 0.000 0.490 353 P HA -0.110 nan 4.420 nan 0.000 0.224 353 P C 1.059 178.311 177.300 -0.079 0.000 0.880 353 P CA 1.334 64.395 63.100 -0.066 0.000 1.070 353 P CB 0.101 31.765 31.700 -0.061 0.000 0.652 354 I N -5.897 114.617 120.570 -0.093 0.000 5.212 354 I HA -0.049 4.121 4.170 0.000 0.000 0.355 354 I C 0.348 176.396 176.117 -0.115 0.000 0.746 354 I CA 0.408 61.643 61.300 -0.109 0.000 1.657 354 I CB -0.428 37.527 38.000 -0.075 0.000 2.962 354 I HN -0.139 nan 8.210 nan 0.000 0.945 355 D N 1.620 121.968 120.400 -0.086 0.000 2.349 355 D HA 0.043 4.683 4.640 0.000 0.000 0.215 355 D C 0.914 177.163 176.300 -0.087 0.000 1.016 355 D CA 0.713 54.668 54.000 -0.076 0.000 0.870 355 D CB 0.333 41.104 40.800 -0.049 0.000 0.917 355 D HN 0.469 nan 8.370 nan 0.000 0.524 356 E N 0.418 120.557 120.200 -0.102 0.000 2.394 356 E HA 0.090 4.440 4.350 0.000 0.000 0.191 356 E C 1.483 177.993 176.600 -0.150 0.000 1.044 356 E CA -0.209 56.131 56.400 -0.101 0.000 0.939 356 E CB 0.221 29.871 29.700 -0.083 0.000 1.089 356 E HN 0.529 nan 8.360 nan 0.000 0.456 357 I N -0.319 120.123 120.570 -0.213 0.000 2.373 357 I HA -0.191 3.979 4.170 0.000 0.000 0.150 357 I C 1.563 177.488 176.117 -0.319 0.000 0.990 357 I CA 1.574 62.647 61.300 -0.377 0.000 1.320 357 I CB -0.276 37.423 38.000 -0.503 0.000 1.102 357 I HN 0.138 nan 8.210 nan 0.000 0.423 358 N N -3.790 114.745 118.700 -0.275 0.000 2.465 358 N HA -0.049 4.691 4.740 0.000 0.000 0.328 358 N C -0.426 175.192 175.510 0.179 0.000 1.406 358 N CA -0.066 52.961 53.050 -0.037 0.000 2.699 358 N CB -0.119 38.385 38.487 0.029 0.000 1.905 358 N HN 0.568 nan 8.380 nan 0.000 1.142 359 W N 0.000 121.295 121.300 -0.009 0.000 2.388 359 W HA 0.000 4.660 4.660 0.000 0.000 0.303 359 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 359 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 359 W HN 0.000 nan 8.180 nan 0.000 0.535