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 1f1r_1_A DATA FIRST_RESID 3 DATA SEQUENCE NFVPTPSVPA PDIVRCAYME IVVTDLAKSR EFYVDVLGLH VTEEDENTIY DATA SEQUENCE LRSLEEFIHH NLVLRQGPIA AVAAFAYRVK SPAEVDAAEA YYKELGCRTE DATA SEQUENCE RRKEGFTKGI GDSVRVEDPL GFPYEFFYET EHVERLTQRY DLYSAGELVR DATA SEQUENCE LDHFNQVTPD VPRGRAYLED LGFRVSEDIK DSDGVTYAAW MHRKQTVHDT DATA SEQUENCE ALTGGNGPRM HHVAFATHEK HNIIQICDKM GALRISDRIE RGPGRHGVSN DATA SEQUENCE AFYLYILDPD GHRIEIYTQD YYTGDPDNPT ITWDVHDNQR RDWWGNPVVP DATA SEQUENCE SWYTEASLVL DLDGNPQPVI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.277 175.510 -0.388 0.000 1.280 3 N CA 0.000 52.861 53.050 -0.316 0.000 0.885 3 N CB 0.000 38.278 38.487 -0.349 0.000 1.341 4 F N 2.282 122.218 119.950 -0.023 0.000 2.429 4 F HA 0.369 4.916 4.527 0.032 0.000 0.348 4 F C 0.785 176.571 175.800 -0.023 0.000 1.109 4 F CA -0.450 57.541 58.000 -0.015 0.000 1.232 4 F CB 0.589 39.587 39.000 -0.004 0.000 1.157 4 F HN -0.087 nan 8.300 nan 0.000 0.564 5 V N 4.541 124.557 119.914 0.170 0.000 2.655 5 V HA 0.084 4.224 4.120 0.033 0.000 0.300 5 V C -1.774 174.377 176.094 0.096 0.000 1.044 5 V CA -1.361 60.981 62.300 0.071 0.000 1.095 5 V CB 0.209 32.058 31.823 0.044 0.000 0.952 5 V HN 0.571 nan 8.190 nan 0.000 0.485 6 P HA 0.149 nan 4.420 nan 0.000 0.269 6 P C -0.359 176.923 177.300 -0.029 0.000 1.215 6 P CA -0.024 63.075 63.100 -0.002 0.000 0.780 6 P CB 0.237 31.913 31.700 -0.040 0.000 0.898 7 T N 3.734 118.264 114.554 -0.040 0.000 2.733 7 T HA 0.347 4.717 4.350 0.033 0.000 0.294 7 T C -2.047 172.574 174.700 -0.131 0.000 0.956 7 T CA -1.060 61.004 62.100 -0.060 0.000 0.987 7 T CB 0.026 68.878 68.868 -0.026 0.000 0.920 7 T HN 0.290 nan 8.240 nan 0.000 0.470 8 P HA 0.094 nan 4.420 nan 0.000 0.270 8 P C 0.720 177.929 177.300 -0.153 0.000 1.227 8 P CA -0.317 62.596 63.100 -0.312 0.000 0.788 8 P CB 0.481 31.756 31.700 -0.708 0.000 0.926 9 S N -1.164 114.469 115.700 -0.112 0.000 2.524 9 S HA 0.100 4.589 4.470 0.033 0.000 0.216 9 S C 0.638 175.222 174.600 -0.026 0.000 0.987 9 S CA -0.174 57.993 58.200 -0.054 0.000 0.909 9 S CB -0.775 62.398 63.200 -0.045 0.000 0.781 9 S HN 0.318 nan 8.310 nan 0.000 0.521 10 V N 0.223 120.121 119.914 -0.027 0.000 2.644 10 V HA 0.624 4.764 4.120 0.033 0.000 0.295 10 V C -2.434 173.726 176.094 0.110 0.000 1.053 10 V CA -2.648 59.669 62.300 0.030 0.000 0.987 10 V CB 0.385 32.230 31.823 0.036 0.000 1.006 10 V HN 0.094 nan 8.190 nan 0.000 0.472 11 P HA 0.278 nan 4.420 nan 0.000 0.269 11 P C -0.171 177.173 177.300 0.073 0.000 1.215 11 P CA 0.050 63.193 63.100 0.072 0.000 0.780 11 P CB 0.731 32.434 31.700 0.005 0.000 0.898 12 A N 3.893 126.662 122.820 -0.086 0.000 2.407 12 A HA 0.438 4.778 4.320 0.033 0.000 0.248 12 A C -1.885 175.473 177.584 -0.377 0.000 1.082 12 A CA -1.226 50.481 52.037 -0.550 0.000 0.785 12 A CB -1.125 17.549 19.000 -0.544 0.000 1.020 12 A HN 0.464 nan 8.150 nan 0.000 0.489 13 P HA 0.079 nan 4.420 nan 0.000 0.271 13 P C -0.920 176.238 177.300 -0.237 0.000 1.218 13 P CA -0.206 62.722 63.100 -0.286 0.000 0.780 13 P CB 0.625 32.108 31.700 -0.362 0.000 0.901 14 D N 2.627 122.937 120.400 -0.151 0.000 2.374 14 D HA 0.200 4.859 4.640 0.033 0.000 0.240 14 D C -0.149 176.087 176.300 -0.106 0.000 1.229 14 D CA -0.206 53.714 54.000 -0.132 0.000 0.895 14 D CB -0.378 40.367 40.800 -0.091 0.000 1.046 14 D HN 0.212 nan 8.370 nan 0.000 0.498 15 I N 3.962 124.438 120.570 -0.156 0.000 2.365 15 I HA 0.035 4.225 4.170 0.033 0.000 0.291 15 I C 1.553 177.587 176.117 -0.138 0.000 1.004 15 I CA -0.713 60.516 61.300 -0.118 0.000 1.311 15 I CB 1.964 39.839 38.000 -0.208 0.000 1.401 15 I HN 0.192 nan 8.210 nan 0.000 0.491 16 V N 5.900 125.779 119.914 -0.059 0.000 2.426 16 V HA 0.080 4.220 4.120 0.033 0.000 0.242 16 V C 0.555 176.622 176.094 -0.043 0.000 1.036 16 V CA 1.089 63.361 62.300 -0.046 0.000 1.044 16 V CB -0.472 31.350 31.823 -0.002 0.000 0.688 16 V HN 0.953 nan 8.190 nan 0.000 0.462 17 R N -0.880 119.618 120.500 -0.002 0.000 2.774 17 R HA 0.413 4.772 4.340 0.033 0.000 0.279 17 R C -0.748 175.594 176.300 0.069 0.000 1.022 17 R CA -0.405 55.707 56.100 0.019 0.000 0.855 17 R CB 0.471 30.763 30.300 -0.015 0.000 1.279 17 R HN 0.211 nan 8.270 nan 0.000 0.485 18 C N -0.055 119.222 119.300 -0.039 0.000 2.662 18 C HA 0.795 5.274 4.460 0.033 0.000 0.420 18 C C 1.230 176.070 174.990 -0.250 0.000 1.314 18 C CA 0.311 59.104 59.018 -0.375 0.000 1.963 18 C CB 0.326 27.438 27.740 -1.046 0.000 2.686 18 C HN 0.950 nan 8.230 nan 0.000 0.609 19 A N 2.189 124.930 122.820 -0.132 0.000 1.933 19 A HA 0.586 4.926 4.320 0.033 0.000 0.198 19 A C 0.240 177.953 177.584 0.216 0.000 1.617 19 A CA 0.596 52.678 52.037 0.076 0.000 1.039 19 A CB 0.089 19.267 19.000 0.296 0.000 1.066 19 A HN 1.623 nan 8.150 nan 0.000 0.484 20 Y N -2.920 117.455 120.300 0.124 0.000 2.677 20 Y HA 0.748 5.317 4.550 0.032 0.000 0.334 20 Y C -1.097 174.845 175.900 0.070 0.000 1.196 20 Y CA -1.452 56.722 58.100 0.123 0.000 1.059 20 Y CB 0.846 39.409 38.460 0.171 0.000 1.315 20 Y HN 0.173 nan 8.280 nan 0.000 0.455 21 M N 2.506 122.199 119.600 0.153 0.000 2.464 21 M HA 0.440 4.940 4.480 0.033 0.000 0.308 21 M C -1.709 174.565 176.300 -0.043 0.000 1.127 21 M CA -0.528 54.634 55.300 -0.230 0.000 0.913 21 M CB 2.327 34.696 32.600 -0.386 0.000 1.689 21 M HN 0.940 nan 8.290 nan 0.000 0.445 22 E N 5.901 126.000 120.200 -0.169 0.000 2.109 22 E HA 0.516 4.886 4.350 0.033 0.000 0.278 22 E C -1.459 174.993 176.600 -0.247 0.000 0.954 22 E CA -0.639 55.691 56.400 -0.118 0.000 0.779 22 E CB 0.994 30.678 29.700 -0.026 0.000 1.093 22 E HN 0.710 nan 8.360 nan 0.000 0.401 23 I N 1.259 121.672 120.570 -0.263 0.000 2.603 23 I HA 0.548 4.737 4.170 0.033 0.000 0.300 23 I C -1.007 174.993 176.117 -0.194 0.000 1.017 23 I CA -1.144 59.973 61.300 -0.305 0.000 1.098 23 I CB 1.934 39.676 38.000 -0.431 0.000 1.279 23 I HN 0.132 nan 8.210 nan 0.000 0.437 24 V N 6.206 126.049 119.914 -0.120 0.000 2.407 24 V HA 0.497 4.637 4.120 0.033 0.000 0.278 24 V C 0.301 176.438 176.094 0.072 0.000 1.037 24 V CA -0.473 61.805 62.300 -0.035 0.000 0.900 24 V CB 1.284 33.094 31.823 -0.020 0.000 0.983 24 V HN 0.667 nan 8.190 nan 0.000 0.459 25 V N 1.801 121.739 119.914 0.040 0.000 2.864 25 V HA 0.625 4.765 4.120 0.033 0.000 0.314 25 V C 0.837 176.941 176.094 0.018 0.000 1.073 25 V CA 0.142 62.483 62.300 0.068 0.000 0.956 25 V CB 1.598 33.461 31.823 0.068 0.000 1.023 25 V HN 0.847 nan 8.190 nan 0.000 0.435 26 T N -2.398 112.156 114.554 0.001 0.000 3.054 26 T HA 0.121 4.491 4.350 0.033 0.000 0.259 26 T C 0.391 175.084 174.700 -0.012 0.000 1.092 26 T CA 1.134 63.226 62.100 -0.014 0.000 1.121 26 T CB -0.124 68.727 68.868 -0.029 0.000 0.912 26 T HN 0.832 nan 8.240 nan 0.000 0.489 27 D N 0.252 120.649 120.400 -0.005 0.000 2.358 27 D HA 0.232 4.892 4.640 0.033 0.000 0.253 27 D C 0.664 176.970 176.300 0.011 0.000 1.288 27 D CA -0.623 53.376 54.000 -0.002 0.000 0.950 27 D CB 1.379 42.175 40.800 -0.006 0.000 1.197 27 D HN 0.003 nan 8.370 nan 0.000 0.550 28 L N 3.974 125.200 121.223 0.005 0.000 2.081 28 L HA -0.090 4.269 4.340 0.033 0.000 0.212 28 L C 2.127 179.012 176.870 0.025 0.000 1.080 28 L CA 2.462 57.306 54.840 0.008 0.000 0.754 28 L CB -0.331 41.719 42.059 -0.014 0.000 0.893 28 L HN 0.522 nan 8.230 nan 0.000 0.433 29 A N -1.288 121.544 122.820 0.019 0.000 1.929 29 A HA -0.215 4.125 4.320 0.033 0.000 0.216 29 A C 2.429 180.038 177.584 0.041 0.000 1.176 29 A CA 1.660 53.712 52.037 0.025 0.000 0.628 29 A CB -0.466 18.543 19.000 0.015 0.000 0.816 29 A HN 0.436 nan 8.150 nan 0.000 0.444 30 K N -0.211 120.210 120.400 0.036 0.000 2.097 30 K HA -0.070 4.270 4.320 0.033 0.000 0.205 30 K C 2.147 178.797 176.600 0.083 0.000 1.050 30 K CA 1.442 57.752 56.287 0.039 0.000 0.938 30 K CB -0.108 32.398 32.500 0.010 0.000 0.718 30 K HN 0.429 nan 8.250 nan 0.000 0.442 31 S N 0.485 116.251 115.700 0.111 0.000 2.387 31 S HA -0.089 4.400 4.470 0.033 0.000 0.226 31 S C 1.796 176.589 174.600 0.322 0.000 1.026 31 S CA 0.858 59.203 58.200 0.242 0.000 0.972 31 S CB -0.181 63.169 63.200 0.251 0.000 0.814 31 S HN 0.338 nan 8.310 nan 0.000 0.477 32 R N 1.375 121.981 120.500 0.177 0.000 2.105 32 R HA -0.137 4.222 4.340 0.033 0.000 0.239 32 R C 2.318 178.694 176.300 0.127 0.000 1.135 32 R CA 1.650 57.833 56.100 0.137 0.000 0.967 32 R CB -0.215 30.120 30.300 0.058 0.000 0.861 32 R HN 0.538 nan 8.270 nan 0.000 0.442 33 E N -0.595 119.671 120.200 0.109 0.000 2.077 33 E HA -0.233 4.137 4.350 0.033 0.000 0.193 33 E C 1.692 178.344 176.600 0.086 0.000 0.989 33 E CA 1.296 57.741 56.400 0.075 0.000 0.800 33 E CB -0.211 29.529 29.700 0.067 0.000 0.746 33 E HN 0.353 nan 8.360 nan 0.000 0.452 34 F N 0.159 120.073 119.950 -0.060 0.000 2.060 34 F HA -0.182 4.366 4.527 0.035 0.000 0.295 34 F C 1.782 177.450 175.800 -0.220 0.000 1.120 34 F CA 1.631 59.525 58.000 -0.176 0.000 1.205 34 F CB -0.553 38.273 39.000 -0.290 0.000 0.986 34 F HN 0.055 nan 8.300 nan 0.000 0.470 35 Y N -0.626 119.703 120.300 0.048 0.000 2.293 35 Y HA -0.143 4.427 4.550 0.032 0.000 0.291 35 Y C 2.279 178.051 175.900 -0.213 0.000 1.137 35 Y CA 1.541 59.564 58.100 -0.129 0.000 1.202 35 Y CB -0.706 37.746 38.460 -0.014 0.000 0.990 35 Y HN -0.053 nan 8.280 nan 0.000 0.537 36 V N -0.872 119.040 119.914 -0.002 0.000 2.490 36 V HA -0.115 4.025 4.120 0.033 0.000 0.238 36 V C 1.649 177.667 176.094 -0.126 0.000 1.056 36 V CA 1.348 63.596 62.300 -0.086 0.000 1.075 36 V CB -0.402 31.395 31.823 -0.043 0.000 0.746 36 V HN 0.194 nan 8.190 nan 0.000 0.479 37 D N 0.519 120.868 120.400 -0.085 0.000 2.144 37 D HA -0.101 4.559 4.640 0.033 0.000 0.200 37 D C 2.077 178.298 176.300 -0.132 0.000 0.978 37 D CA 1.288 55.236 54.000 -0.088 0.000 0.833 37 D CB 0.006 40.779 40.800 -0.044 0.000 0.961 37 D HN 0.321 nan 8.370 nan 0.000 0.470 38 V N 0.913 120.710 119.914 -0.194 0.000 2.300 38 V HA -0.080 4.059 4.120 0.033 0.000 0.241 38 V C 2.552 178.445 176.094 -0.335 0.000 1.034 38 V CA 0.823 62.965 62.300 -0.264 0.000 1.021 38 V CB -0.359 31.248 31.823 -0.361 0.000 0.662 38 V HN 0.108 nan 8.190 nan 0.000 0.458 39 L N 0.405 121.348 121.223 -0.466 0.000 2.341 39 L HA 0.231 4.591 4.340 0.033 0.000 0.214 39 L C 1.795 178.461 176.870 -0.341 0.000 1.115 39 L CA 1.024 55.602 54.840 -0.436 0.000 0.820 39 L CB -0.560 41.169 42.059 -0.550 0.000 0.944 39 L HN 0.654 nan 8.230 nan 0.000 0.452 40 G N 0.635 109.249 108.800 -0.309 0.000 2.143 40 G HA2 -0.274 3.706 3.960 0.033 0.000 0.248 40 G HA3 -0.274 3.706 3.960 0.033 0.000 0.248 40 G C 0.231 174.832 174.900 -0.498 0.000 0.991 40 G CA -0.170 44.726 45.100 -0.340 0.000 0.689 40 G HN 0.204 nan 8.290 nan 0.000 0.522 41 L N 1.076 122.054 121.223 -0.408 0.000 2.467 41 L HA 0.308 4.668 4.340 0.033 0.000 0.270 41 L C 1.020 177.595 176.870 -0.492 0.000 1.205 41 L CA -0.566 54.025 54.840 -0.414 0.000 0.828 41 L CB 0.360 42.266 42.059 -0.256 0.000 1.101 41 L HN 0.202 nan 8.230 nan 0.000 0.479 42 H N 1.558 120.569 119.070 -0.098 0.000 2.527 42 H HA 0.218 4.793 4.556 0.031 0.000 0.321 42 H C -0.562 174.732 175.328 -0.058 0.000 1.087 42 H CA -0.627 55.379 56.048 -0.071 0.000 1.337 42 H CB 1.489 31.209 29.762 -0.068 0.000 1.440 42 H HN 0.199 nan 8.280 nan 0.000 0.490 43 V N 4.185 124.116 119.914 0.028 0.000 2.455 43 V HA -0.038 4.101 4.120 0.033 0.000 0.273 43 V C 1.229 177.326 176.094 0.006 0.000 1.045 43 V CA 0.100 62.405 62.300 0.009 0.000 0.976 43 V CB 1.130 32.955 31.823 0.003 0.000 0.993 43 V HN 0.897 nan 8.190 nan 0.000 0.475 44 T N 4.303 118.838 114.554 -0.031 0.000 2.809 44 T HA 0.034 4.404 4.350 0.033 0.000 0.260 44 T C 0.479 175.132 174.700 -0.078 0.000 1.039 44 T CA 1.154 63.180 62.100 -0.123 0.000 1.141 44 T CB 0.011 68.662 68.868 -0.362 0.000 0.869 44 T HN 0.935 nan 8.240 nan 0.000 0.437 45 E N 0.383 120.582 120.200 -0.001 0.000 2.422 45 E HA 0.499 4.869 4.350 0.033 0.000 0.280 45 E C -1.739 174.958 176.600 0.162 0.000 1.091 45 E CA -1.111 55.323 56.400 0.056 0.000 0.849 45 E CB 1.494 31.213 29.700 0.031 0.000 1.353 45 E HN 0.398 nan 8.360 nan 0.000 0.449 46 E N 0.531 120.807 120.200 0.127 0.000 2.416 46 E HA 0.516 4.886 4.350 0.033 0.000 0.280 46 E C -1.640 175.011 176.600 0.084 0.000 1.055 46 E CA -0.808 55.667 56.400 0.125 0.000 0.825 46 E CB 1.822 31.553 29.700 0.051 0.000 1.312 46 E HN 0.595 nan 8.360 nan 0.000 0.452 47 D N -0.589 119.849 120.400 0.064 0.000 2.867 47 D HA 0.172 4.831 4.640 0.033 0.000 0.308 47 D C 0.377 176.687 176.300 0.017 0.000 1.202 47 D CA -0.637 53.387 54.000 0.041 0.000 1.035 47 D CB 0.270 41.100 40.800 0.050 0.000 1.427 47 D HN 0.475 nan 8.370 nan 0.000 0.570 48 E N -0.779 119.428 120.200 0.011 0.000 2.153 48 E HA -0.106 4.264 4.350 0.033 0.000 0.194 48 E C 0.696 177.291 176.600 -0.009 0.000 0.988 48 E CA 0.931 57.332 56.400 0.002 0.000 0.811 48 E CB -0.171 29.530 29.700 0.002 0.000 0.746 48 E HN 0.323 nan 8.360 nan 0.000 0.466 49 N N 0.156 118.849 118.700 -0.012 0.000 2.197 49 N HA 0.003 4.763 4.740 0.033 0.000 0.201 49 N C 0.070 175.541 175.510 -0.065 0.000 1.148 49 N CA 0.544 53.576 53.050 -0.029 0.000 0.883 49 N CB 1.406 39.881 38.487 -0.020 0.000 1.012 49 N HN 0.118 nan 8.380 nan 0.000 0.507 50 T N -1.568 112.940 114.554 -0.076 0.000 2.923 50 T HA 0.657 5.027 4.350 0.033 0.000 0.311 50 T C -0.992 173.579 174.700 -0.214 0.000 1.183 50 T CA -0.679 61.305 62.100 -0.193 0.000 1.020 50 T CB 1.732 70.452 68.868 -0.245 0.000 1.165 50 T HN -0.105 nan 8.240 nan 0.000 0.482 51 I N 2.320 122.677 120.570 -0.355 0.000 2.498 51 I HA 0.444 4.633 4.170 0.033 0.000 0.290 51 I C -1.329 174.511 176.117 -0.462 0.000 1.032 51 I CA -1.150 59.996 61.300 -0.255 0.000 1.073 51 I CB 2.013 39.919 38.000 -0.158 0.000 1.251 51 I HN 0.669 nan 8.210 nan 0.000 0.426 52 Y N 6.262 126.480 120.300 -0.138 0.000 2.328 52 Y HA 0.635 5.204 4.550 0.032 0.000 0.337 52 Y C -0.291 175.532 175.900 -0.129 0.000 0.966 52 Y CA -0.527 57.466 58.100 -0.180 0.000 1.136 52 Y CB 1.419 39.795 38.460 -0.140 0.000 1.170 52 Y HN 0.281 nan 8.280 nan 0.000 0.470 53 L N 4.740 125.966 121.223 0.005 0.000 2.341 53 L HA 0.767 5.127 4.340 0.033 0.000 0.267 53 L C -0.520 176.388 176.870 0.065 0.000 1.009 53 L CA -1.165 53.676 54.840 0.003 0.000 0.819 53 L CB 2.482 44.502 42.059 -0.065 0.000 1.323 53 L HN 0.623 nan 8.230 nan 0.000 0.425 54 R N -0.243 120.292 120.500 0.058 0.000 2.774 54 R HA 0.719 5.079 4.340 0.033 0.000 0.272 54 R C -0.933 175.434 176.300 0.111 0.000 1.000 54 R CA -0.734 55.420 56.100 0.090 0.000 0.906 54 R CB 1.776 32.096 30.300 0.033 0.000 1.227 54 R HN 0.640 nan 8.270 nan 0.000 0.468 55 S N 0.782 116.563 115.700 0.136 0.000 2.681 55 S HA 0.143 4.633 4.470 0.033 0.000 0.270 55 S C 1.095 175.745 174.600 0.083 0.000 1.209 55 S CA -0.835 57.437 58.200 0.119 0.000 0.988 55 S CB 0.958 64.275 63.200 0.195 0.000 1.006 55 S HN 0.678 nan 8.310 nan 0.000 0.558 56 L N 0.603 121.846 121.223 0.035 0.000 2.042 56 L HA -0.035 4.325 4.340 0.033 0.000 0.210 56 L C 2.011 178.844 176.870 -0.062 0.000 1.076 56 L CA 1.912 56.702 54.840 -0.084 0.000 0.749 56 L CB -0.578 41.419 42.059 -0.103 0.000 0.893 56 L HN 0.860 nan 8.230 nan 0.000 0.432 57 E N -1.008 119.193 120.200 0.001 0.000 2.444 57 E HA 0.016 4.385 4.350 0.033 0.000 0.191 57 E C -0.082 176.562 176.600 0.073 0.000 1.041 57 E CA -0.217 56.207 56.400 0.040 0.000 0.883 57 E CB 0.285 30.030 29.700 0.075 0.000 1.024 57 E HN 0.306 nan 8.360 nan 0.000 0.470 58 E N 0.330 120.554 120.200 0.041 0.000 2.301 58 E HA 0.072 4.442 4.350 0.033 0.000 0.275 58 E C -0.054 176.560 176.600 0.022 0.000 1.030 58 E CA -0.301 56.102 56.400 0.006 0.000 0.852 58 E CB 0.465 30.147 29.700 -0.030 0.000 1.060 58 E HN 0.131 nan 8.360 nan 0.000 0.401 59 F N 3.674 123.573 119.950 -0.084 0.000 2.746 59 F HA 0.342 4.888 4.527 0.031 0.000 0.313 59 F C 0.528 176.237 175.800 -0.152 0.000 1.095 59 F CA -0.696 57.226 58.000 -0.130 0.000 1.224 59 F CB -0.588 38.293 39.000 -0.199 0.000 1.060 59 F HN 0.353 nan 8.300 nan 0.000 0.584 60 I N -1.016 119.043 120.570 -0.852 0.000 3.211 60 I HA 0.161 4.351 4.170 0.033 0.000 0.297 60 I C 2.138 178.120 176.117 -0.224 0.000 1.095 60 I CA -0.436 60.551 61.300 -0.521 0.000 1.239 60 I CB 0.240 37.942 38.000 -0.496 0.000 1.455 60 I HN 0.100 nan 8.210 nan 0.000 0.630 61 H N 1.658 120.556 119.070 -0.286 0.000 2.352 61 H HA -0.135 4.441 4.556 0.033 0.000 0.299 61 H C -0.140 175.095 175.328 -0.154 0.000 1.097 61 H CA 2.100 58.016 56.048 -0.219 0.000 1.311 61 H CB 0.158 29.777 29.762 -0.238 0.000 1.377 61 H HN 0.813 nan 8.280 nan 0.000 0.504 62 H N -3.081 115.951 119.070 -0.062 0.000 3.037 62 H HA 0.171 4.746 4.556 0.032 0.000 0.336 62 H C -0.616 174.706 175.328 -0.010 0.000 1.323 62 H CA -0.592 55.416 56.048 -0.066 0.000 1.159 62 H CB 0.585 30.351 29.762 0.007 0.000 1.882 62 H HN 0.042 nan 8.280 nan 0.000 0.535 63 N N -0.227 118.603 118.700 0.216 0.000 2.332 63 N HA 0.281 5.040 4.740 0.033 0.000 0.190 63 N C -0.417 175.305 175.510 0.353 0.000 1.117 63 N CA 0.015 53.231 53.050 0.277 0.000 0.883 63 N CB 1.319 39.987 38.487 0.302 0.000 1.089 63 N HN 0.243 nan 8.380 nan 0.000 0.480 64 L N 1.146 122.529 121.223 0.267 0.000 2.455 64 L HA 0.549 4.908 4.340 0.033 0.000 0.264 64 L C -1.426 175.377 176.870 -0.112 0.000 0.968 64 L CA -0.894 54.011 54.840 0.108 0.000 0.827 64 L CB 2.912 44.979 42.059 0.014 0.000 1.317 64 L HN -0.231 nan 8.230 nan 0.000 0.407 65 V N 4.213 123.990 119.914 -0.228 0.000 2.487 65 V HA 0.472 4.611 4.120 0.033 0.000 0.298 65 V C -0.259 175.587 176.094 -0.413 0.000 1.028 65 V CA -0.464 61.531 62.300 -0.509 0.000 0.860 65 V CB 2.012 33.502 31.823 -0.556 0.000 0.991 65 V HN 0.485 nan 8.190 nan 0.000 0.427 66 L N 5.364 126.320 121.223 -0.445 0.000 2.296 66 L HA 0.678 5.037 4.340 0.033 0.000 0.286 66 L C -0.011 176.685 176.870 -0.290 0.000 1.023 66 L CA -0.436 54.204 54.840 -0.333 0.000 0.812 66 L CB 1.598 43.473 42.059 -0.307 0.000 1.223 66 L HN 0.567 nan 8.230 nan 0.000 0.421 67 R N 2.378 122.755 120.500 -0.205 0.000 2.561 67 R HA 0.311 4.670 4.340 0.033 0.000 0.297 67 R C -0.752 175.494 176.300 -0.090 0.000 0.969 67 R CA -0.745 55.262 56.100 -0.155 0.000 0.879 67 R CB 2.084 32.300 30.300 -0.139 0.000 1.178 67 R HN 0.572 nan 8.270 nan 0.000 0.445 68 Q N 1.782 121.541 119.800 -0.068 0.000 2.332 68 Q HA 0.466 4.826 4.340 0.033 0.000 0.263 68 Q C -0.774 175.208 176.000 -0.030 0.000 0.979 68 Q CA 0.359 56.138 55.803 -0.039 0.000 0.885 68 Q CB 1.457 30.176 28.738 -0.031 0.000 1.218 68 Q HN 0.788 nan 8.270 nan 0.000 0.405 69 G N 2.911 111.699 108.800 -0.020 0.000 2.649 69 G HA2 0.397 4.377 3.960 0.033 0.000 0.290 69 G HA3 0.397 4.377 3.960 0.033 0.000 0.290 69 G C -2.487 172.405 174.900 -0.013 0.000 1.426 69 G CA -0.838 44.252 45.100 -0.017 0.000 0.794 69 G HN 0.554 nan 8.290 nan 0.000 0.483 70 P HA 0.160 nan 4.420 nan 0.000 0.222 70 P C 0.316 177.607 177.300 -0.016 0.000 1.153 70 P CA 0.710 63.802 63.100 -0.014 0.000 0.798 70 P CB 0.726 32.418 31.700 -0.013 0.000 0.796 71 I N -0.113 120.449 120.570 -0.012 0.000 2.478 71 I HA 0.391 4.580 4.170 0.033 0.000 0.287 71 I C -0.063 176.057 176.117 0.004 0.000 1.042 71 I CA -1.470 59.823 61.300 -0.012 0.000 1.067 71 I CB 2.116 40.108 38.000 -0.014 0.000 1.233 71 I HN -0.188 nan 8.210 nan 0.000 0.431 72 A N 5.207 128.027 122.820 -0.001 0.000 2.524 72 A HA 0.693 5.032 4.320 0.033 0.000 0.250 72 A C 0.214 177.875 177.584 0.128 0.000 1.078 72 A CA 0.508 52.578 52.037 0.054 0.000 0.761 72 A CB 0.018 18.950 19.000 -0.113 0.000 1.012 72 A HN 0.999 nan 8.150 nan 0.000 0.500 73 A N 1.875 124.812 122.820 0.196 0.000 2.483 73 A HA 0.605 4.945 4.320 0.033 0.000 0.294 73 A C -1.217 176.338 177.584 -0.049 0.000 1.077 73 A CA -0.394 51.706 52.037 0.105 0.000 0.633 73 A CB 0.470 19.484 19.000 0.023 0.000 1.318 73 A HN 1.319 nan 8.150 nan 0.000 0.455 74 V N 1.145 120.992 119.914 -0.112 0.000 2.370 74 V HA 0.552 4.692 4.120 0.033 0.000 0.283 74 V C 1.131 177.123 176.094 -0.170 0.000 1.023 74 V CA 0.410 62.557 62.300 -0.255 0.000 0.857 74 V CB 0.939 32.532 31.823 -0.382 0.000 0.985 74 V HN 1.503 nan 8.190 nan 0.000 0.443 75 A N 4.107 126.816 122.820 -0.186 0.000 2.081 75 A HA 0.739 5.079 4.320 0.033 0.000 0.214 75 A C 0.969 178.478 177.584 -0.125 0.000 1.158 75 A CA 0.904 52.869 52.037 -0.120 0.000 0.724 75 A CB 0.166 19.107 19.000 -0.100 0.000 0.826 75 A HN 1.325 nan 8.150 nan 0.000 0.463 76 A N -1.272 121.412 122.820 -0.226 0.000 2.565 76 A HA 0.588 4.928 4.320 0.033 0.000 0.298 76 A C -1.607 175.701 177.584 -0.460 0.000 1.062 76 A CA -0.546 51.366 52.037 -0.208 0.000 0.723 76 A CB 0.299 19.170 19.000 -0.214 0.000 1.282 76 A HN 0.213 nan 8.150 nan 0.000 0.400 77 F N 1.468 121.130 119.950 -0.481 0.000 2.388 77 F HA 0.656 5.203 4.527 0.032 0.000 0.358 77 F C 0.747 176.045 175.800 -0.837 0.000 1.122 77 F CA -0.121 57.332 58.000 -0.911 0.000 1.056 77 F CB 2.083 40.572 39.000 -0.852 0.000 1.155 77 F HN 0.789 nan 8.300 nan 0.000 0.461 78 A N 4.086 126.481 122.820 -0.709 0.000 2.318 78 A HA 0.773 5.113 4.320 0.033 0.000 0.324 78 A C -1.711 175.585 177.584 -0.480 0.000 1.170 78 A CA -0.503 51.162 52.037 -0.619 0.000 0.810 78 A CB 0.441 18.784 19.000 -1.095 0.000 1.198 78 A HN 0.654 nan 8.150 nan 0.000 0.484 79 Y N 0.631 120.790 120.300 -0.235 0.000 2.393 79 Y HA 0.581 5.151 4.550 0.032 0.000 0.341 79 Y C 0.580 176.293 175.900 -0.312 0.000 0.988 79 Y CA -0.463 57.526 58.100 -0.185 0.000 1.078 79 Y CB 1.758 40.111 38.460 -0.179 0.000 1.203 79 Y HN 0.793 nan 8.280 nan 0.000 0.453 80 R N 2.451 122.803 120.500 -0.246 0.000 2.349 80 R HA 0.665 5.024 4.340 0.033 0.000 0.299 80 R C -0.899 175.288 176.300 -0.188 0.000 1.027 80 R CA -0.608 55.114 56.100 -0.631 0.000 0.958 80 R CB 0.724 30.698 30.300 -0.544 0.000 1.047 80 R HN 0.629 nan 8.270 nan 0.000 0.468 81 V N 1.243 121.089 119.914 -0.114 0.000 3.093 81 V HA 0.373 4.512 4.120 0.033 0.000 0.320 81 V C 1.053 177.222 176.094 0.124 0.000 1.093 81 V CA -0.777 61.554 62.300 0.053 0.000 1.016 81 V CB 1.777 33.667 31.823 0.111 0.000 1.096 81 V HN 0.892 nan 8.190 nan 0.000 0.452 82 K N 0.561 121.003 120.400 0.071 0.000 2.211 82 K HA 0.054 4.393 4.320 0.033 0.000 0.203 82 K C 0.692 177.287 176.600 -0.007 0.000 1.050 82 K CA 1.305 57.636 56.287 0.073 0.000 0.945 82 K CB 0.038 32.540 32.500 0.002 0.000 0.732 82 K HN 1.110 nan 8.250 nan 0.000 0.451 83 S N -2.657 112.938 115.700 -0.175 0.000 2.611 83 S HA 0.289 4.779 4.470 0.033 0.000 0.268 83 S C -2.655 171.670 174.600 -0.459 0.000 1.156 83 S CA -1.262 56.562 58.200 -0.626 0.000 0.817 83 S CB 1.660 64.662 63.200 -0.329 0.000 1.122 83 S HN -0.227 nan 8.310 nan 0.000 0.466 84 P HA -0.016 nan 4.420 nan 0.000 0.216 84 P C 1.594 178.876 177.300 -0.029 0.000 1.150 84 P CA 2.292 65.322 63.100 -0.117 0.000 0.843 84 P CB -0.206 31.446 31.700 -0.080 0.000 0.787 85 A N -0.091 122.687 122.820 -0.069 0.000 2.019 85 A HA -0.201 4.139 4.320 0.033 0.000 0.219 85 A C 2.037 179.615 177.584 -0.010 0.000 1.164 85 A CA 1.423 53.444 52.037 -0.028 0.000 0.644 85 A CB -0.909 18.066 19.000 -0.043 0.000 0.805 85 A HN 0.105 nan 8.150 nan 0.000 0.449 86 E N -0.121 120.066 120.200 -0.021 0.000 2.274 86 E HA -0.066 4.303 4.350 0.033 0.000 0.194 86 E C 2.062 178.685 176.600 0.038 0.000 0.996 86 E CA 0.928 57.323 56.400 -0.009 0.000 0.840 86 E CB -0.471 29.219 29.700 -0.017 0.000 0.772 86 E HN 0.432 nan 8.360 nan 0.000 0.491 87 V N 2.156 122.129 119.914 0.098 0.000 2.358 87 V HA -0.224 3.915 4.120 0.033 0.000 0.246 87 V C 1.839 178.009 176.094 0.127 0.000 1.047 87 V CA 1.811 64.209 62.300 0.164 0.000 1.035 87 V CB -0.391 31.563 31.823 0.219 0.000 0.658 87 V HN 0.135 nan 8.190 nan 0.000 0.452 88 D N 0.594 121.048 120.400 0.091 0.000 2.117 88 D HA -0.151 4.508 4.640 0.033 0.000 0.197 88 D C 2.261 178.603 176.300 0.069 0.000 0.987 88 D CA 1.694 55.742 54.000 0.080 0.000 0.829 88 D CB -0.246 40.587 40.800 0.055 0.000 0.961 88 D HN 0.451 nan 8.370 nan 0.000 0.460 89 A N 1.240 124.081 122.820 0.036 0.000 1.908 89 A HA -0.095 4.244 4.320 0.033 0.000 0.218 89 A C 2.345 179.939 177.584 0.017 0.000 1.181 89 A CA 2.313 54.359 52.037 0.015 0.000 0.627 89 A CB -0.639 18.340 19.000 -0.036 0.000 0.818 89 A HN 0.254 nan 8.150 nan 0.000 0.445 90 A N -0.585 122.220 122.820 -0.025 0.000 1.930 90 A HA -0.148 4.192 4.320 0.033 0.000 0.217 90 A C 2.035 179.742 177.584 0.205 0.000 1.175 90 A CA 1.712 53.708 52.037 -0.067 0.000 0.627 90 A CB -0.484 18.332 19.000 -0.307 0.000 0.815 90 A HN 0.676 nan 8.150 nan 0.000 0.443 91 E N -0.077 120.237 120.200 0.189 0.000 2.051 91 E HA -0.122 4.247 4.350 0.033 0.000 0.192 91 E C 2.161 178.883 176.600 0.204 0.000 0.991 91 E CA 1.009 57.543 56.400 0.222 0.000 0.799 91 E CB -0.245 29.561 29.700 0.177 0.000 0.748 91 E HN 0.523 nan 8.360 nan 0.000 0.449 92 A N 0.252 123.162 122.820 0.150 0.000 1.902 92 A HA -0.207 4.132 4.320 0.033 0.000 0.217 92 A C 2.042 179.694 177.584 0.115 0.000 1.181 92 A CA 1.471 53.576 52.037 0.112 0.000 0.623 92 A CB -0.946 18.102 19.000 0.080 0.000 0.818 92 A HN 0.564 nan 8.150 nan 0.000 0.443 93 Y N -1.211 119.075 120.300 -0.023 0.000 2.145 93 Y HA -0.259 4.311 4.550 0.033 0.000 0.286 93 Y C 2.169 177.966 175.900 -0.171 0.000 1.145 93 Y CA 2.190 60.210 58.100 -0.134 0.000 1.148 93 Y CB -0.334 37.978 38.460 -0.247 0.000 0.981 93 Y HN 0.387 nan 8.280 nan 0.000 0.507 94 Y N 0.039 120.471 120.300 0.221 0.000 2.395 94 Y HA -0.105 4.465 4.550 0.032 0.000 0.293 94 Y C 2.345 178.280 175.900 0.059 0.000 1.123 94 Y CA 1.251 59.442 58.100 0.152 0.000 1.227 94 Y CB -0.220 38.360 38.460 0.199 0.000 1.012 94 Y HN 0.001 nan 8.280 nan 0.000 0.552 95 K N 0.244 120.753 120.400 0.183 0.000 2.057 95 K HA -0.246 4.093 4.320 0.033 0.000 0.207 95 K C 2.003 178.619 176.600 0.027 0.000 1.049 95 K CA 1.681 58.030 56.287 0.103 0.000 0.931 95 K CB -0.146 32.409 32.500 0.093 0.000 0.714 95 K HN 0.343 nan 8.250 nan 0.000 0.440 96 E N 0.919 121.099 120.200 -0.032 0.000 2.204 96 E HA -0.149 4.220 4.350 0.033 0.000 0.195 96 E C 1.618 178.148 176.600 -0.117 0.000 0.990 96 E CA 0.637 56.982 56.400 -0.092 0.000 0.821 96 E CB 0.086 29.692 29.700 -0.156 0.000 0.750 96 E HN 0.236 nan 8.360 nan 0.000 0.477 97 L N -0.608 120.535 121.223 -0.132 0.000 2.610 97 L HA 0.110 4.469 4.340 0.033 0.000 0.232 97 L C 1.374 178.223 176.870 -0.035 0.000 1.149 97 L CA 0.483 55.258 54.840 -0.110 0.000 0.872 97 L CB 0.040 42.029 42.059 -0.118 0.000 0.992 97 L HN 0.417 nan 8.230 nan 0.000 0.447 98 G N -0.677 108.120 108.800 -0.004 0.000 2.136 98 G HA2 -0.254 3.726 3.960 0.033 0.000 0.242 98 G HA3 -0.254 3.726 3.960 0.033 0.000 0.242 98 G C 0.183 175.103 174.900 0.034 0.000 0.989 98 G CA -0.023 45.083 45.100 0.010 0.000 0.682 98 G HN 0.330 nan 8.290 nan 0.000 0.522 99 C N 0.209 119.559 119.300 0.084 0.000 2.459 99 C HA 0.668 5.147 4.460 0.033 0.000 0.374 99 C C 1.277 176.322 174.990 0.091 0.000 1.241 99 C CA -0.847 58.230 59.018 0.099 0.000 2.352 99 C CB 1.061 28.926 27.740 0.208 0.000 2.490 99 C HN 0.656 nan 8.230 nan 0.000 0.583 100 R N 1.557 122.090 120.500 0.055 0.000 2.442 100 R HA 0.387 4.747 4.340 0.033 0.000 0.291 100 R C 0.005 176.345 176.300 0.067 0.000 1.069 100 R CA 0.470 56.602 56.100 0.052 0.000 1.022 100 R CB 0.481 30.797 30.300 0.027 0.000 0.976 100 R HN 0.974 nan 8.270 nan 0.000 0.443 101 T N 0.498 115.107 114.554 0.092 0.000 2.907 101 T HA 0.383 4.752 4.350 0.033 0.000 0.292 101 T C -0.821 173.961 174.700 0.137 0.000 1.043 101 T CA -0.928 61.242 62.100 0.116 0.000 1.003 101 T CB 1.927 70.888 68.868 0.156 0.000 1.084 101 T HN 0.691 nan 8.240 nan 0.000 0.483 102 E N 1.087 121.398 120.200 0.185 0.000 2.281 102 E HA 0.430 4.800 4.350 0.033 0.000 0.266 102 E C -1.086 175.746 176.600 0.386 0.000 0.893 102 E CA -0.738 55.818 56.400 0.261 0.000 0.798 102 E CB 1.733 31.618 29.700 0.308 0.000 1.245 102 E HN 0.684 nan 8.360 nan 0.000 0.410 103 R N 3.600 124.264 120.500 0.272 0.000 2.294 103 R HA 0.429 4.789 4.340 0.033 0.000 0.319 103 R C -0.802 175.558 176.300 0.100 0.000 0.984 103 R CA -0.386 55.862 56.100 0.247 0.000 0.861 103 R CB 0.882 31.288 30.300 0.176 0.000 1.104 103 R HN 0.427 nan 8.270 nan 0.000 0.451 104 R N 3.904 124.400 120.500 -0.008 0.000 2.435 104 R HA 0.207 4.567 4.340 0.033 0.000 0.308 104 R C 0.313 176.557 176.300 -0.094 0.000 0.975 104 R CA -0.891 55.072 56.100 -0.229 0.000 0.867 104 R CB 1.491 31.335 30.300 -0.760 0.000 1.171 104 R HN 0.505 nan 8.270 nan 0.000 0.470 105 K N 1.556 121.933 120.400 -0.039 0.000 2.211 105 K HA -0.172 4.168 4.320 0.033 0.000 0.204 105 K C 0.533 177.126 176.600 -0.012 0.000 1.047 105 K CA 1.556 57.846 56.287 0.005 0.000 0.935 105 K CB 0.342 32.847 32.500 0.007 0.000 0.728 105 K HN 0.602 nan 8.250 nan 0.000 0.452 106 E N -0.216 119.944 120.200 -0.068 0.000 2.463 106 E HA 0.159 4.529 4.350 0.033 0.000 0.193 106 E C 0.244 176.787 176.600 -0.094 0.000 1.041 106 E CA 0.013 56.370 56.400 -0.072 0.000 0.879 106 E CB 0.443 30.094 29.700 -0.082 0.000 0.997 106 E HN 0.338 nan 8.360 nan 0.000 0.478 107 G N 0.135 108.867 108.800 -0.113 0.000 2.730 107 G HA2 -0.273 3.707 3.960 0.033 0.000 0.686 107 G HA3 -0.273 3.707 3.960 0.033 0.000 0.686 107 G C -0.164 174.617 174.900 -0.198 0.000 1.343 107 G CA -0.694 44.365 45.100 -0.068 0.000 0.826 107 G HN 0.174 nan 8.290 nan 0.000 0.582 108 F N 0.790 120.768 119.950 0.048 0.000 2.582 108 F HA 0.311 4.858 4.527 0.033 0.000 0.290 108 F C 2.008 177.833 175.800 0.042 0.000 1.115 108 F CA 1.200 59.231 58.000 0.052 0.000 1.445 108 F CB 0.550 39.597 39.000 0.079 0.000 1.126 108 F HN 0.831 nan 8.300 nan 0.000 0.574 109 T N -2.322 112.357 114.554 0.209 0.000 2.916 109 T HA 0.368 4.738 4.350 0.033 0.000 0.292 109 T C -0.577 174.107 174.700 -0.026 0.000 1.055 109 T CA -1.089 61.088 62.100 0.129 0.000 1.009 109 T CB 2.356 71.288 68.868 0.108 0.000 1.118 109 T HN -0.092 nan 8.240 nan 0.000 0.497 110 K N -0.048 120.276 120.400 -0.128 0.000 2.355 110 K HA 0.402 4.741 4.320 0.033 0.000 0.270 110 K C 1.430 177.583 176.600 -0.744 0.000 1.003 110 K CA 1.230 57.251 56.287 -0.443 0.000 0.957 110 K CB -0.304 31.830 32.500 -0.610 0.000 0.939 110 K HN 1.153 nan 8.250 nan 0.000 0.482 111 G N 2.787 111.146 108.800 -0.736 0.000 2.176 111 G HA2 -0.198 3.782 3.960 0.033 0.000 0.253 111 G HA3 -0.198 3.782 3.960 0.033 0.000 0.253 111 G C -0.068 174.552 174.900 -0.466 0.000 0.979 111 G CA 0.136 44.696 45.100 -0.901 0.000 0.641 111 G HN 0.445 nan 8.290 nan 0.000 0.530 112 I N 1.038 121.407 120.570 -0.335 0.000 2.493 112 I HA 0.642 4.832 4.170 0.033 0.000 0.298 112 I C 1.266 177.318 176.117 -0.108 0.000 0.998 112 I CA -0.023 61.114 61.300 -0.272 0.000 1.137 112 I CB 1.083 38.875 38.000 -0.347 0.000 1.310 112 I HN 0.120 nan 8.210 nan 0.000 0.445 113 G N 2.870 111.669 108.800 -0.003 0.000 2.882 113 G HA2 0.071 4.050 3.960 0.033 0.000 0.164 113 G HA3 0.071 4.050 3.960 0.033 0.000 0.164 113 G C -0.469 174.507 174.900 0.125 0.000 1.429 113 G CA -0.141 44.994 45.100 0.059 0.000 1.059 113 G HN 0.553 nan 8.290 nan 0.000 0.581 114 D N 0.073 120.567 120.400 0.157 0.000 2.581 114 D HA 0.281 4.940 4.640 0.033 0.000 0.238 114 D C -0.183 176.286 176.300 0.282 0.000 1.145 114 D CA 0.605 54.712 54.000 0.179 0.000 0.866 114 D CB 0.147 41.054 40.800 0.178 0.000 1.151 114 D HN 0.127 nan 8.370 nan 0.000 0.500 115 S N 1.759 117.640 115.700 0.301 0.000 2.564 115 S HA 0.551 5.041 4.470 0.033 0.000 0.274 115 S C -1.131 173.763 174.600 0.490 0.000 1.124 115 S CA -0.862 57.606 58.200 0.447 0.000 0.869 115 S CB 2.168 65.703 63.200 0.559 0.000 1.105 115 S HN 0.352 nan 8.310 nan 0.000 0.472 116 V N 2.525 122.721 119.914 0.471 0.000 2.540 116 V HA 0.634 4.773 4.120 0.033 0.000 0.302 116 V C -1.041 175.241 176.094 0.313 0.000 1.035 116 V CA -0.560 61.993 62.300 0.422 0.000 0.873 116 V CB 1.478 33.515 31.823 0.357 0.000 0.992 116 V HN 0.868 nan 8.190 nan 0.000 0.428 117 R N 4.049 124.632 120.500 0.138 0.000 2.664 117 R HA 0.844 5.203 4.340 0.033 0.000 0.286 117 R C -1.058 175.239 176.300 -0.005 0.000 0.967 117 R CA -0.532 55.508 56.100 -0.099 0.000 0.933 117 R CB 2.188 32.154 30.300 -0.556 0.000 1.146 117 R HN 0.757 nan 8.270 nan 0.000 0.468 118 V N -1.514 118.380 119.914 -0.033 0.000 3.049 118 V HA 0.473 4.613 4.120 0.033 0.000 0.309 118 V C -0.838 175.210 176.094 -0.076 0.000 1.148 118 V CA -1.024 61.234 62.300 -0.070 0.000 0.990 118 V CB 2.315 33.971 31.823 -0.278 0.000 1.039 118 V HN 0.735 nan 8.190 nan 0.000 0.430 119 E N 3.247 123.411 120.200 -0.060 0.000 2.014 119 E HA 0.279 4.648 4.350 0.033 0.000 0.275 119 E C -0.805 175.747 176.600 -0.080 0.000 0.997 119 E CA -0.482 55.876 56.400 -0.070 0.000 0.804 119 E CB 0.980 30.645 29.700 -0.058 0.000 1.090 119 E HN 0.922 nan 8.360 nan 0.000 0.401 120 D N 3.547 123.870 120.400 -0.127 0.000 2.384 120 D HA 0.038 4.698 4.640 0.033 0.000 0.244 120 D C -1.677 174.532 176.300 -0.152 0.000 1.251 120 D CA -1.839 52.105 54.000 -0.095 0.000 0.961 120 D CB 0.603 41.298 40.800 -0.176 0.000 1.116 120 D HN 0.041 nan 8.370 nan 0.000 0.484 121 P HA -0.021 nan 4.420 nan 0.000 0.223 121 P C 0.881 178.015 177.300 -0.277 0.000 1.144 121 P CA 1.086 64.003 63.100 -0.305 0.000 0.783 121 P CB 0.028 31.448 31.700 -0.465 0.000 0.771 122 L N -3.043 118.024 121.223 -0.259 0.000 2.628 122 L HA 0.390 4.749 4.340 0.033 0.000 0.229 122 L C 1.382 178.107 176.870 -0.243 0.000 1.137 122 L CA 0.476 55.237 54.840 -0.130 0.000 0.909 122 L CB -0.682 41.429 42.059 0.087 0.000 1.137 122 L HN 0.086 nan 8.230 nan 0.000 0.470 123 G N -0.045 108.594 108.800 -0.269 0.000 2.157 123 G HA2 -0.269 3.711 3.960 0.033 0.000 0.239 123 G HA3 -0.269 3.711 3.960 0.033 0.000 0.239 123 G C -0.047 174.567 174.900 -0.477 0.000 0.982 123 G CA -0.493 44.387 45.100 -0.368 0.000 0.650 123 G HN 0.172 nan 8.290 nan 0.000 0.527 124 F N 1.953 121.744 119.950 -0.265 0.000 2.399 124 F HA 0.534 5.081 4.527 0.033 0.000 0.334 124 F C -1.659 174.030 175.800 -0.184 0.000 1.097 124 F CA -2.449 55.385 58.000 -0.276 0.000 1.076 124 F CB 1.841 40.494 39.000 -0.579 0.000 1.162 124 F HN -0.151 nan 8.300 nan 0.000 0.495 125 P HA 0.099 nan 4.420 nan 0.000 0.283 125 P C -1.383 176.105 177.300 0.315 0.000 1.412 125 P CA -0.027 63.160 63.100 0.145 0.000 0.912 125 P CB 0.213 31.965 31.700 0.088 0.000 1.132 126 Y N 1.535 121.815 120.300 -0.033 0.000 2.342 126 Y HA 0.421 4.991 4.550 0.033 0.000 0.334 126 Y C 0.888 176.638 175.900 -0.251 0.000 1.067 126 Y CA -1.466 56.571 58.100 -0.105 0.000 1.128 126 Y CB 1.691 40.123 38.460 -0.046 0.000 1.200 126 Y HN 0.397 nan 8.280 nan 0.000 0.464 127 E N 2.954 122.973 120.200 -0.302 0.000 2.238 127 E HA 0.549 4.919 4.350 0.033 0.000 0.267 127 E C -1.983 174.314 176.600 -0.505 0.000 0.887 127 E CA -0.566 55.679 56.400 -0.258 0.000 0.769 127 E CB 1.159 30.763 29.700 -0.160 0.000 1.187 127 E HN 0.396 nan 8.360 nan 0.000 0.416 128 F N 4.461 124.566 119.950 0.257 0.000 2.493 128 F HA 0.508 5.054 4.527 0.033 0.000 0.329 128 F C -0.461 175.543 175.800 0.341 0.000 1.126 128 F CA -0.750 57.399 58.000 0.247 0.000 0.937 128 F CB 1.137 40.252 39.000 0.191 0.000 1.146 128 F HN 0.386 nan 8.300 nan 0.000 0.442 129 F N 1.462 121.595 119.950 0.305 0.000 2.662 129 F HA 0.562 5.108 4.527 0.032 0.000 0.312 129 F C -1.020 174.950 175.800 0.283 0.000 1.113 129 F CA -1.137 57.030 58.000 0.279 0.000 0.951 129 F CB 1.267 40.407 39.000 0.233 0.000 1.344 129 F HN 0.448 nan 8.300 nan 0.000 0.462 130 Y N 0.454 120.899 120.300 0.241 0.000 2.678 130 Y HA 0.465 5.035 4.550 0.033 0.000 0.274 130 Y C 0.214 176.307 175.900 0.323 0.000 1.114 130 Y CA 0.420 58.587 58.100 0.111 0.000 1.274 130 Y CB 0.065 38.589 38.460 0.106 0.000 1.438 130 Y HN 0.639 nan 8.280 nan 0.000 0.493 131 E N 1.457 121.789 120.200 0.220 0.000 2.344 131 E HA 0.322 4.692 4.350 0.033 0.000 0.270 131 E C -0.671 176.009 176.600 0.132 0.000 1.021 131 E CA 0.432 56.883 56.400 0.085 0.000 0.887 131 E CB 0.993 30.800 29.700 0.178 0.000 0.997 131 E HN 0.202 nan 8.360 nan 0.000 0.429 132 T N 2.113 116.699 114.554 0.053 0.000 2.932 132 T HA 0.134 4.504 4.350 0.033 0.000 0.318 132 T C -1.265 173.476 174.700 0.068 0.000 1.265 132 T CA -0.878 61.233 62.100 0.019 0.000 1.036 132 T CB 0.929 69.821 68.868 0.040 0.000 1.209 132 T HN 0.382 nan 8.240 nan 0.000 0.484 133 E N 2.757 122.965 120.200 0.013 0.000 2.384 133 E HA 0.205 4.574 4.350 0.033 0.000 0.266 133 E C -0.486 176.269 176.600 0.258 0.000 1.012 133 E CA -0.345 56.103 56.400 0.080 0.000 0.901 133 E CB 0.336 30.062 29.700 0.043 0.000 0.967 133 E HN 0.469 nan 8.360 nan 0.000 0.435 134 H N 0.464 119.585 119.070 0.085 0.000 2.511 134 H HA 0.320 4.896 4.556 0.034 0.000 0.346 134 H C 0.078 175.468 175.328 0.103 0.000 1.128 134 H CA -0.671 55.466 56.048 0.149 0.000 1.342 134 H CB 0.997 30.880 29.762 0.202 0.000 1.470 134 H HN 0.315 nan 8.280 nan 0.000 0.546 135 V N -0.667 119.367 119.914 0.201 0.000 3.158 135 V HA 0.385 4.525 4.120 0.033 0.000 0.311 135 V C 0.252 176.400 176.094 0.091 0.000 1.181 135 V CA -1.371 60.990 62.300 0.103 0.000 1.054 135 V CB 1.882 33.716 31.823 0.020 0.000 1.085 135 V HN 0.790 nan 8.190 nan 0.000 0.446 136 E N 1.407 121.634 120.200 0.044 0.000 2.498 136 E HA 0.022 4.391 4.350 0.033 0.000 0.252 136 E C 0.071 176.678 176.600 0.012 0.000 1.025 136 E CA -0.074 56.340 56.400 0.025 0.000 0.938 136 E CB 0.400 30.099 29.700 -0.002 0.000 0.947 136 E HN 0.617 nan 8.360 nan 0.000 0.478 137 R N 4.996 125.514 120.500 0.029 0.000 2.267 137 R HA 0.098 4.457 4.340 0.033 0.000 0.319 137 R C 0.545 176.823 176.300 -0.037 0.000 1.067 137 R CA -0.231 55.885 56.100 0.026 0.000 0.936 137 R CB 0.411 30.746 30.300 0.058 0.000 1.006 137 R HN 0.669 nan 8.270 nan 0.000 0.452 138 L N 3.935 125.104 121.223 -0.090 0.000 2.645 138 L HA 0.052 4.411 4.340 0.033 0.000 0.234 138 L C 1.589 178.367 176.870 -0.152 0.000 1.165 138 L CA -0.055 54.693 54.840 -0.154 0.000 0.944 138 L CB -0.039 41.840 42.059 -0.300 0.000 1.149 138 L HN 0.775 nan 8.230 nan 0.000 0.446 139 T N -0.076 114.421 114.554 -0.095 0.000 2.649 139 T HA -0.299 4.071 4.350 0.033 0.000 0.268 139 T C 1.512 176.056 174.700 -0.260 0.000 1.036 139 T CA 1.677 63.725 62.100 -0.087 0.000 1.157 139 T CB -0.147 68.709 68.868 -0.020 0.000 0.861 139 T HN 0.485 nan 8.240 nan 0.000 0.445 140 Q N -0.028 119.617 119.800 -0.258 0.000 2.204 140 Q HA 0.177 4.537 4.340 0.033 0.000 0.209 140 Q C 0.150 175.950 176.000 -0.334 0.000 0.861 140 Q CA -0.228 55.338 55.803 -0.395 0.000 0.971 140 Q CB 0.547 29.257 28.738 -0.046 0.000 1.095 140 Q HN 0.117 nan 8.270 nan 0.000 0.486 141 R N 0.551 120.878 120.500 -0.288 0.000 4.138 141 R HA 0.073 4.432 4.340 0.033 0.000 0.206 141 R C -0.011 176.248 176.300 -0.068 0.000 1.667 141 R CA -0.040 55.990 56.100 -0.117 0.000 1.481 141 R CB -0.450 29.791 30.300 -0.099 0.000 1.388 141 R HN 0.367 nan 8.270 nan 0.000 0.776 142 Y N 0.559 120.905 120.300 0.077 0.000 2.574 142 Y HA -0.173 4.395 4.550 0.031 0.000 0.294 142 Y C 1.921 177.881 175.900 0.099 0.000 1.142 142 Y CA 1.093 59.243 58.100 0.083 0.000 1.314 142 Y CB 0.030 38.474 38.460 -0.026 0.000 0.991 142 Y HN 0.399 nan 8.280 nan 0.000 0.555 143 D N -0.223 120.294 120.400 0.194 0.000 2.312 143 D HA -0.130 4.530 4.640 0.033 0.000 0.211 143 D C 1.340 177.721 176.300 0.135 0.000 0.964 143 D CA 0.994 55.076 54.000 0.138 0.000 0.877 143 D CB -0.374 40.481 40.800 0.091 0.000 0.924 143 D HN 0.389 nan 8.370 nan 0.000 0.515 144 L N -1.146 120.163 121.223 0.143 0.000 2.664 144 L HA 0.168 4.527 4.340 0.033 0.000 0.233 144 L C 0.227 177.222 176.870 0.208 0.000 1.113 144 L CA -0.588 54.341 54.840 0.148 0.000 0.896 144 L CB -0.108 42.015 42.059 0.106 0.000 1.163 144 L HN -0.121 nan 8.230 nan 0.000 0.497 145 Y N 2.668 123.029 120.300 0.102 0.000 2.605 145 Y HA 0.034 4.600 4.550 0.027 0.000 0.336 145 Y C 1.127 177.093 175.900 0.110 0.000 1.111 145 Y CA -0.666 57.509 58.100 0.125 0.000 1.422 145 Y CB 0.418 38.996 38.460 0.197 0.000 1.193 145 Y HN 0.111 nan 8.280 nan 0.000 0.526 146 S N 3.531 119.244 115.700 0.022 0.000 2.693 146 S HA 0.583 5.072 4.470 0.033 0.000 0.276 146 S C 1.182 175.843 174.600 0.101 0.000 1.192 146 S CA -0.469 57.764 58.200 0.056 0.000 0.994 146 S CB 1.518 64.691 63.200 -0.045 0.000 1.012 146 S HN 0.863 nan 8.310 nan 0.000 0.550 147 A N 0.675 123.565 122.820 0.116 0.000 2.070 147 A HA 0.231 4.571 4.320 0.033 0.000 0.220 147 A C 1.592 179.245 177.584 0.115 0.000 1.159 147 A CA 1.183 53.317 52.037 0.162 0.000 0.656 147 A CB -1.184 17.884 19.000 0.114 0.000 0.800 147 A HN 1.287 nan 8.150 nan 0.000 0.453 148 G N -0.554 108.244 108.800 -0.003 0.000 4.144 148 G HA2 0.399 4.379 3.960 0.033 0.000 0.297 148 G HA3 0.399 4.379 3.960 0.033 0.000 0.297 148 G C -0.204 174.599 174.900 -0.162 0.000 1.090 148 G CA -0.154 44.912 45.100 -0.057 0.000 0.870 148 G HN 0.310 nan 8.290 nan 0.000 0.532 149 E N 1.004 121.042 120.200 -0.270 0.000 2.465 149 E HA 0.134 4.504 4.350 0.033 0.000 0.260 149 E C 0.216 176.613 176.600 -0.339 0.000 0.980 149 E CA 0.084 56.229 56.400 -0.425 0.000 0.927 149 E CB 0.317 29.431 29.700 -0.977 0.000 0.934 149 E HN 0.185 nan 8.360 nan 0.000 0.459 150 L N 5.758 126.811 121.223 -0.283 0.000 2.265 150 L HA 0.151 4.511 4.340 0.033 0.000 0.288 150 L C 1.185 177.954 176.870 -0.167 0.000 1.058 150 L CA -0.535 54.178 54.840 -0.211 0.000 0.809 150 L CB 0.978 42.853 42.059 -0.307 0.000 1.179 150 L HN 0.621 nan 8.230 nan 0.000 0.429 151 V N 1.466 121.280 119.914 -0.167 0.000 3.307 151 V HA 0.239 4.379 4.120 0.033 0.000 0.253 151 V C 0.551 176.640 176.094 -0.008 0.000 1.149 151 V CA 0.204 62.407 62.300 -0.162 0.000 1.112 151 V CB -0.136 31.447 31.823 -0.401 0.000 0.777 151 V HN 0.966 nan 8.190 nan 0.000 0.464 152 R N -0.141 120.407 120.500 0.080 0.000 2.664 152 R HA 0.568 4.927 4.340 0.033 0.000 0.266 152 R C -1.791 174.599 176.300 0.149 0.000 1.046 152 R CA -0.877 55.296 56.100 0.122 0.000 0.885 152 R CB 1.555 31.890 30.300 0.060 0.000 1.254 152 R HN 0.155 nan 8.270 nan 0.000 0.465 153 L N 2.001 123.233 121.223 0.015 0.000 2.331 153 L HA 0.307 4.667 4.340 0.033 0.000 0.278 153 L C -0.067 176.659 176.870 -0.241 0.000 1.106 153 L CA 0.683 55.309 54.840 -0.357 0.000 0.824 153 L CB 1.350 43.205 42.059 -0.339 0.000 1.142 153 L HN 0.959 nan 8.230 nan 0.000 0.443 154 D N 1.596 121.826 120.400 -0.283 0.000 2.716 154 D HA 0.115 4.775 4.640 0.033 0.000 0.273 154 D C -0.290 175.858 176.300 -0.253 0.000 1.024 154 D CA 0.822 54.749 54.000 -0.122 0.000 0.944 154 D CB 0.364 41.285 40.800 0.202 0.000 1.186 154 D HN 0.752 nan 8.370 nan 0.000 0.485 155 H N -2.903 115.909 119.070 -0.430 0.000 2.948 155 H HA 0.328 4.902 4.556 0.031 0.000 0.315 155 H C -1.417 173.659 175.328 -0.420 0.000 1.360 155 H CA -0.857 54.841 56.048 -0.583 0.000 1.125 155 H CB 0.053 29.356 29.762 -0.764 0.000 1.844 155 H HN -0.105 nan 8.280 nan 0.000 0.529 156 F N 0.233 120.199 119.950 0.027 0.000 2.541 156 F HA 0.454 5.001 4.527 0.034 0.000 0.331 156 F C 0.470 176.271 175.800 0.002 0.000 1.057 156 F CA -1.002 57.003 58.000 0.008 0.000 0.975 156 F CB 1.364 40.443 39.000 0.132 0.000 1.246 156 F HN 0.521 nan 8.300 nan 0.000 0.484 157 N N 1.082 119.802 118.700 0.033 0.000 2.371 157 N HA 0.243 5.003 4.740 0.033 0.000 0.291 157 N C -1.796 173.657 175.510 -0.096 0.000 1.053 157 N CA -0.394 52.537 53.050 -0.198 0.000 0.870 157 N CB 1.870 39.964 38.487 -0.656 0.000 1.503 157 N HN 0.711 nan 8.380 nan 0.000 0.485 158 Q N 1.283 120.972 119.800 -0.185 0.000 2.312 158 Q HA 0.529 4.888 4.340 0.033 0.000 0.263 158 Q C -0.660 175.278 176.000 -0.102 0.000 0.995 158 Q CA -0.960 54.709 55.803 -0.222 0.000 0.853 158 Q CB 2.779 31.056 28.738 -0.769 0.000 1.300 158 Q HN 0.289 nan 8.270 nan 0.000 0.448 159 V N 1.639 121.613 119.914 0.100 0.000 2.427 159 V HA 0.585 4.724 4.120 0.033 0.000 0.286 159 V C -0.094 176.107 176.094 0.178 0.000 1.034 159 V CA -0.307 62.041 62.300 0.081 0.000 0.893 159 V CB 1.605 33.483 31.823 0.092 0.000 0.982 159 V HN 0.806 nan 8.190 nan 0.000 0.452 160 T N 5.479 120.083 114.554 0.084 0.000 2.923 160 T HA 0.480 4.849 4.350 0.033 0.000 0.311 160 T C -2.379 172.328 174.700 0.012 0.000 1.183 160 T CA -1.365 60.789 62.100 0.090 0.000 1.020 160 T CB 2.390 71.339 68.868 0.135 0.000 1.165 160 T HN 0.407 nan 8.240 nan 0.000 0.482 161 P HA 0.128 nan 4.420 nan 0.000 0.221 161 P C -0.092 177.175 177.300 -0.055 0.000 1.150 161 P CA 0.757 63.837 63.100 -0.034 0.000 0.800 161 P CB 0.214 31.887 31.700 -0.045 0.000 0.787 162 D N -0.690 119.673 120.400 -0.061 0.000 2.438 162 D HA 0.103 4.763 4.640 0.033 0.000 0.257 162 D C 1.035 177.293 176.300 -0.069 0.000 1.148 162 D CA -0.510 53.438 54.000 -0.086 0.000 0.902 162 D CB 0.935 41.669 40.800 -0.110 0.000 1.062 162 D HN -0.295 nan 8.370 nan 0.000 0.518 163 V N 4.729 124.598 119.914 -0.075 0.000 2.358 163 V HA -0.076 4.064 4.120 0.033 0.000 0.246 163 V C -0.872 175.210 176.094 -0.020 0.000 1.047 163 V CA 1.284 63.552 62.300 -0.053 0.000 1.035 163 V CB -0.966 30.819 31.823 -0.064 0.000 0.658 163 V HN 0.468 nan 8.190 nan 0.000 0.452 164 P HA -0.163 nan 4.420 nan 0.000 0.218 164 P C 1.705 179.082 177.300 0.128 0.000 1.149 164 P CA 1.333 64.470 63.100 0.062 0.000 0.817 164 P CB -0.073 31.656 31.700 0.049 0.000 0.785 165 R N -0.160 120.335 120.500 -0.009 0.000 2.075 165 R HA -0.052 4.308 4.340 0.033 0.000 0.232 165 R C 2.328 178.705 176.300 0.129 0.000 1.126 165 R CA 1.824 57.928 56.100 0.005 0.000 0.963 165 R CB -1.171 29.046 30.300 -0.139 0.000 0.858 165 R HN 0.140 nan 8.270 nan 0.000 0.435 166 G N 0.747 109.595 108.800 0.080 0.000 2.402 166 G HA2 -0.292 3.687 3.960 0.033 0.000 0.216 166 G HA3 -0.292 3.687 3.960 0.033 0.000 0.216 166 G C 1.494 176.474 174.900 0.133 0.000 1.162 166 G CA 0.639 45.819 45.100 0.134 0.000 0.777 166 G HN 0.331 nan 8.290 nan 0.000 0.539 167 R N 0.615 121.162 120.500 0.077 0.000 2.083 167 R HA -0.014 4.345 4.340 0.033 0.000 0.237 167 R C 2.805 179.149 176.300 0.072 0.000 1.137 167 R CA 1.671 57.799 56.100 0.047 0.000 0.951 167 R CB -0.475 29.859 30.300 0.058 0.000 0.851 167 R HN 0.260 nan 8.270 nan 0.000 0.434 168 A N 0.171 123.084 122.820 0.155 0.000 1.933 168 A HA -0.213 4.126 4.320 0.033 0.000 0.218 168 A C 2.012 179.685 177.584 0.149 0.000 1.175 168 A CA 1.359 53.474 52.037 0.130 0.000 0.628 168 A CB -0.848 18.270 19.000 0.195 0.000 0.814 168 A HN 0.685 nan 8.150 nan 0.000 0.444 169 Y N 0.506 120.852 120.300 0.075 0.000 2.145 169 Y HA -0.126 4.444 4.550 0.033 0.000 0.286 169 Y C 1.808 177.731 175.900 0.039 0.000 1.145 169 Y CA 1.774 59.908 58.100 0.058 0.000 1.148 169 Y CB -0.526 37.959 38.460 0.041 0.000 0.981 169 Y HN 0.182 nan 8.280 nan 0.000 0.507 170 L N 0.185 121.180 121.223 -0.380 0.000 2.141 170 L HA -0.156 4.204 4.340 0.033 0.000 0.209 170 L C 2.336 179.117 176.870 -0.149 0.000 1.094 170 L CA 1.501 56.036 54.840 -0.508 0.000 0.763 170 L CB -0.484 41.240 42.059 -0.558 0.000 0.908 170 L HN 0.300 nan 8.230 nan 0.000 0.437 171 E N -0.072 120.093 120.200 -0.059 0.000 2.106 171 E HA -0.209 4.161 4.350 0.033 0.000 0.192 171 E C 1.558 178.151 176.600 -0.012 0.000 0.984 171 E CA 1.064 57.461 56.400 -0.004 0.000 0.806 171 E CB 0.003 29.701 29.700 -0.004 0.000 0.750 171 E HN 0.423 nan 8.360 nan 0.000 0.458 172 D N 0.610 121.004 120.400 -0.010 0.000 2.219 172 D HA -0.098 4.561 4.640 0.033 0.000 0.205 172 D C 1.708 178.005 176.300 -0.005 0.000 0.970 172 D CA 0.640 54.656 54.000 0.027 0.000 0.851 172 D CB 0.023 40.886 40.800 0.105 0.000 0.943 172 D HN 0.154 nan 8.370 nan 0.000 0.488 173 L N -0.709 120.467 121.223 -0.078 0.000 2.552 173 L HA 0.071 4.430 4.340 0.033 0.000 0.227 173 L C 1.399 178.206 176.870 -0.106 0.000 1.146 173 L CA 0.684 55.426 54.840 -0.163 0.000 0.858 173 L CB 0.021 42.012 42.059 -0.114 0.000 0.969 173 L HN 0.200 nan 8.230 nan 0.000 0.451 174 G N -1.031 107.738 108.800 -0.051 0.000 2.179 174 G HA2 -0.260 3.719 3.960 0.033 0.000 0.220 174 G HA3 -0.260 3.719 3.960 0.033 0.000 0.220 174 G C 0.075 174.869 174.900 -0.176 0.000 0.990 174 G CA -0.583 44.440 45.100 -0.128 0.000 0.646 174 G HN 0.109 nan 8.290 nan 0.000 0.517 175 F N 1.456 121.281 119.950 -0.207 0.000 2.418 175 F HA 0.663 5.209 4.527 0.032 0.000 0.341 175 F C 1.365 177.032 175.800 -0.221 0.000 1.120 175 F CA -0.114 57.753 58.000 -0.221 0.000 1.232 175 F CB 0.718 39.610 39.000 -0.179 0.000 1.175 175 F HN -0.043 nan 8.300 nan 0.000 0.569 176 R N 0.868 121.255 120.500 -0.189 0.000 2.732 176 R HA 0.644 5.004 4.340 0.033 0.000 0.278 176 R C -1.430 174.869 176.300 -0.001 0.000 0.976 176 R CA -1.130 54.873 56.100 -0.161 0.000 0.963 176 R CB 2.071 32.183 30.300 -0.314 0.000 1.150 176 R HN 0.333 nan 8.270 nan 0.000 0.478 177 V N 2.446 122.420 119.914 0.099 0.000 2.385 177 V HA 0.018 4.157 4.120 0.033 0.000 0.269 177 V C 1.278 177.523 176.094 0.251 0.000 1.043 177 V CA 0.132 62.545 62.300 0.190 0.000 0.906 177 V CB 1.222 33.134 31.823 0.148 0.000 0.995 177 V HN 1.013 nan 8.190 nan 0.000 0.467 178 S N 3.353 119.246 115.700 0.322 0.000 2.421 178 S HA 0.203 4.693 4.470 0.033 0.000 0.224 178 S C 0.427 175.150 174.600 0.205 0.000 1.035 178 S CA -0.022 58.318 58.200 0.232 0.000 0.953 178 S CB 0.200 63.458 63.200 0.095 0.000 0.810 178 S HN 0.767 nan 8.310 nan 0.000 0.497 179 E N 0.938 121.280 120.200 0.237 0.000 2.366 179 E HA 0.500 4.869 4.350 0.033 0.000 0.278 179 E C -2.041 174.777 176.600 0.363 0.000 0.923 179 E CA -0.777 55.762 56.400 0.232 0.000 0.761 179 E CB 1.995 31.743 29.700 0.080 0.000 1.231 179 E HN 0.448 nan 8.360 nan 0.000 0.443 180 D N 0.599 121.215 120.400 0.361 0.000 2.596 180 D HA 0.501 5.160 4.640 0.033 0.000 0.262 180 D C -0.821 175.724 176.300 0.408 0.000 1.210 180 D CA -0.630 53.618 54.000 0.414 0.000 0.873 180 D CB 0.936 41.907 40.800 0.285 0.000 1.408 180 D HN 0.315 nan 8.370 nan 0.000 0.441 181 I N -0.069 120.738 120.570 0.394 0.000 2.406 181 I HA 0.402 4.592 4.170 0.033 0.000 0.290 181 I C -0.085 176.212 176.117 0.300 0.000 0.999 181 I CA -0.664 60.831 61.300 0.325 0.000 1.124 181 I CB 1.493 39.669 38.000 0.294 0.000 1.289 181 I HN 0.123 nan 8.210 nan 0.000 0.441 182 K N 3.681 124.213 120.400 0.221 0.000 2.433 182 K HA 0.479 4.819 4.320 0.033 0.000 0.252 182 K C -1.446 175.224 176.600 0.117 0.000 1.015 182 K CA -0.962 55.479 56.287 0.257 0.000 0.860 182 K CB 2.178 34.796 32.500 0.197 0.000 1.359 182 K HN 0.581 nan 8.250 nan 0.000 0.452 183 D N -1.154 119.371 120.400 0.210 0.000 2.487 183 D HA 0.119 4.778 4.640 0.033 0.000 0.262 183 D C 0.753 177.121 176.300 0.114 0.000 1.130 183 D CA -0.644 53.400 54.000 0.075 0.000 1.038 183 D CB 0.591 41.489 40.800 0.163 0.000 1.142 183 D HN 0.370 nan 8.370 nan 0.000 0.575 184 S N -0.747 115.014 115.700 0.101 0.000 2.400 184 S HA -0.219 4.270 4.470 0.033 0.000 0.232 184 S C 1.050 175.706 174.600 0.093 0.000 1.025 184 S CA 1.146 59.402 58.200 0.093 0.000 0.993 184 S CB -0.530 62.725 63.200 0.092 0.000 0.808 184 S HN 0.518 nan 8.310 nan 0.000 0.478 185 D N 1.478 121.946 120.400 0.113 0.000 2.371 185 D HA 0.146 4.805 4.640 0.033 0.000 0.221 185 D C 1.538 177.899 176.300 0.101 0.000 0.986 185 D CA 0.969 55.029 54.000 0.101 0.000 0.899 185 D CB -0.429 40.435 40.800 0.107 0.000 0.902 185 D HN 0.648 nan 8.370 nan 0.000 0.530 186 G N 0.419 109.291 108.800 0.120 0.000 2.143 186 G HA2 -0.280 3.700 3.960 0.033 0.000 0.249 186 G HA3 -0.280 3.700 3.960 0.033 0.000 0.249 186 G C 0.383 175.359 174.900 0.128 0.000 0.981 186 G CA 0.165 45.333 45.100 0.113 0.000 0.665 186 G HN 0.298 nan 8.290 nan 0.000 0.528 187 V N 1.441 121.450 119.914 0.158 0.000 2.583 187 V HA 0.450 4.589 4.120 0.033 0.000 0.287 187 V C 1.110 177.288 176.094 0.141 0.000 1.051 187 V CA 0.427 62.785 62.300 0.097 0.000 1.010 187 V CB 1.485 33.318 31.823 0.018 0.000 0.988 187 V HN 0.317 nan 8.190 nan 0.000 0.478 188 T N 5.868 120.460 114.554 0.064 0.000 2.794 188 T HA 0.230 4.600 4.350 0.033 0.000 0.296 188 T C 0.313 175.018 174.700 0.010 0.000 0.949 188 T CA 0.228 62.400 62.100 0.119 0.000 1.101 188 T CB 0.330 69.254 68.868 0.093 0.000 0.905 188 T HN 0.567 nan 8.240 nan 0.000 0.516 189 Y N 1.637 121.978 120.300 0.068 0.000 2.509 189 Y HA 0.541 5.111 4.550 0.033 0.000 0.270 189 Y C 1.234 177.156 175.900 0.038 0.000 1.103 189 Y CA -0.204 57.926 58.100 0.050 0.000 1.278 189 Y CB 0.482 38.974 38.460 0.054 0.000 1.087 189 Y HN 0.757 nan 8.280 nan 0.000 0.542 190 A N -0.545 122.395 122.820 0.201 0.000 2.599 190 A HA 0.848 5.187 4.320 0.033 0.000 0.294 190 A C -1.592 176.041 177.584 0.082 0.000 1.055 190 A CA -0.163 51.895 52.037 0.036 0.000 0.683 190 A CB 0.521 19.559 19.000 0.064 0.000 1.278 190 A HN 0.173 nan 8.150 nan 0.000 0.412 191 A N 0.764 123.480 122.820 -0.175 0.000 2.549 191 A HA 0.725 5.065 4.320 0.033 0.000 0.297 191 A C -1.652 175.804 177.584 -0.214 0.000 1.061 191 A CA -0.311 51.755 52.037 0.048 0.000 0.690 191 A CB 1.037 20.065 19.000 0.047 0.000 1.287 191 A HN 0.970 nan 8.150 nan 0.000 0.402 192 W N 2.456 123.720 121.300 -0.060 0.000 2.329 192 W HA 0.566 5.246 4.660 0.034 0.000 0.312 192 W C -0.740 175.795 176.519 0.027 0.000 1.054 192 W CA -0.260 57.002 57.345 -0.138 0.000 1.245 192 W CB 1.733 31.006 29.460 -0.312 0.000 1.255 192 W HN 0.562 nan 8.180 nan 0.000 0.436 193 M N 3.720 123.440 119.600 0.201 0.000 2.465 193 M HA 0.329 4.828 4.480 0.033 0.000 0.316 193 M C -0.693 175.877 176.300 0.450 0.000 1.121 193 M CA -0.738 54.728 55.300 0.277 0.000 0.934 193 M CB 2.653 35.321 32.600 0.112 0.000 1.692 193 M HN 0.459 nan 8.290 nan 0.000 0.444 194 H N -0.460 118.774 119.070 0.273 0.000 2.895 194 H HA 0.650 5.226 4.556 0.035 0.000 0.373 194 H C -0.478 174.809 175.328 -0.067 0.000 1.174 194 H CA -1.054 55.092 56.048 0.163 0.000 1.144 194 H CB 1.791 31.596 29.762 0.071 0.000 1.793 194 H HN 0.490 nan 8.280 nan 0.000 0.551 195 R N 0.845 121.229 120.500 -0.194 0.000 2.167 195 R HA 0.103 4.463 4.340 0.033 0.000 0.195 195 R C 0.332 176.586 176.300 -0.076 0.000 1.027 195 R CA 0.453 56.338 56.100 -0.357 0.000 1.114 195 R CB 0.013 29.988 30.300 -0.542 0.000 1.075 195 R HN 0.808 nan 8.270 nan 0.000 0.538 196 K N 1.053 121.466 120.400 0.021 0.000 2.155 196 K HA 0.131 4.471 4.320 0.033 0.000 0.237 196 K C 0.050 176.717 176.600 0.113 0.000 1.040 196 K CA -0.234 56.087 56.287 0.056 0.000 0.912 196 K CB 0.439 32.961 32.500 0.037 0.000 1.137 196 K HN -0.128 nan 8.250 nan 0.000 0.498 197 Q N 0.861 120.691 119.800 0.051 0.000 2.247 197 Q HA 0.035 4.394 4.340 0.033 0.000 0.234 197 Q C -0.245 175.685 176.000 -0.116 0.000 0.899 197 Q CA -0.098 55.679 55.803 -0.043 0.000 0.951 197 Q CB 0.023 28.789 28.738 0.046 0.000 1.057 197 Q HN 0.706 nan 8.270 nan 0.000 0.444 198 T N -5.322 109.158 114.554 -0.125 0.000 2.841 198 T HA 0.290 4.660 4.350 0.033 0.000 0.276 198 T C 1.233 175.746 174.700 -0.312 0.000 1.003 198 T CA -0.771 61.233 62.100 -0.159 0.000 0.995 198 T CB 0.883 69.747 68.868 -0.006 0.000 1.260 198 T HN -0.124 nan 8.240 nan 0.000 0.581 199 V N 1.435 121.170 119.914 -0.297 0.000 2.392 199 V HA 0.043 4.183 4.120 0.033 0.000 0.249 199 V C 1.056 177.188 176.094 0.062 0.000 1.059 199 V CA 2.081 64.210 62.300 -0.286 0.000 1.051 199 V CB -1.389 30.268 31.823 -0.277 0.000 0.658 199 V HN 1.101 nan 8.190 nan 0.000 0.455 200 H N -3.327 115.713 119.070 -0.050 0.000 3.037 200 H HA 0.356 4.931 4.556 0.031 0.000 0.336 200 H C -0.530 174.851 175.328 0.089 0.000 1.323 200 H CA -0.847 55.252 56.048 0.085 0.000 1.159 200 H CB 1.028 30.837 29.762 0.077 0.000 1.882 200 H HN -0.063 nan 8.280 nan 0.000 0.535 201 D N 0.044 120.586 120.400 0.237 0.000 2.431 201 D HA 0.057 4.717 4.640 0.033 0.000 0.227 201 D C 0.103 176.447 176.300 0.072 0.000 1.030 201 D CA 0.899 54.959 54.000 0.101 0.000 0.897 201 D CB 1.409 42.372 40.800 0.272 0.000 1.058 201 D HN 0.480 nan 8.370 nan 0.000 0.500 202 T N -0.498 114.183 114.554 0.211 0.000 2.864 202 T HA 0.652 5.021 4.350 0.033 0.000 0.299 202 T C -1.869 172.858 174.700 0.045 0.000 1.166 202 T CA -0.544 61.636 62.100 0.135 0.000 1.007 202 T CB 2.031 70.987 68.868 0.147 0.000 1.219 202 T HN -0.008 nan 8.240 nan 0.000 0.506 203 A N 2.385 125.137 122.820 -0.113 0.000 2.498 203 A HA 0.861 5.200 4.320 0.033 0.000 0.298 203 A C -1.713 175.608 177.584 -0.437 0.000 1.075 203 A CA -0.668 51.100 52.037 -0.448 0.000 0.714 203 A CB 1.326 19.767 19.000 -0.932 0.000 1.299 203 A HN 0.771 nan 8.150 nan 0.000 0.407 204 L N 1.317 122.250 121.223 -0.483 0.000 2.313 204 L HA 0.576 4.935 4.340 0.033 0.000 0.283 204 L C -0.377 176.279 176.870 -0.356 0.000 1.013 204 L CA -0.342 54.294 54.840 -0.339 0.000 0.816 204 L CB 2.193 44.116 42.059 -0.227 0.000 1.236 204 L HN 0.733 nan 8.230 nan 0.000 0.419 205 T N 1.597 115.991 114.554 -0.267 0.000 2.807 205 T HA 0.463 4.832 4.350 0.033 0.000 0.279 205 T C 0.275 174.923 174.700 -0.088 0.000 0.993 205 T CA -0.520 61.457 62.100 -0.205 0.000 0.970 205 T CB 1.783 70.478 68.868 -0.289 0.000 0.950 205 T HN 0.702 nan 8.240 nan 0.000 0.441 206 G N 0.946 109.732 108.800 -0.023 0.000 2.432 206 G HA2 0.611 4.590 3.960 0.033 0.000 0.257 206 G HA3 0.611 4.590 3.960 0.033 0.000 0.257 206 G C 0.162 175.079 174.900 0.028 0.000 1.238 206 G CA 0.104 45.204 45.100 -0.000 0.000 0.838 206 G HN 1.040 nan 8.290 nan 0.000 0.547 207 G N 1.036 109.848 108.800 0.021 0.000 2.327 207 G HA2 0.228 4.207 3.960 0.033 0.000 0.291 207 G HA3 0.228 4.207 3.960 0.033 0.000 0.291 207 G C -1.184 173.729 174.900 0.021 0.000 1.290 207 G CA -1.080 44.042 45.100 0.037 0.000 0.857 207 G HN 0.667 nan 8.290 nan 0.000 0.520 208 N N 0.612 119.325 118.700 0.022 0.000 2.475 208 N HA 0.567 5.326 4.740 0.033 0.000 0.267 208 N C 0.459 175.968 175.510 -0.002 0.000 1.169 208 N CA 0.887 53.938 53.050 0.001 0.000 0.947 208 N CB 1.454 39.941 38.487 0.001 0.000 1.061 208 N HN 1.120 nan 8.380 nan 0.000 0.466 209 G N 1.130 109.913 108.800 -0.029 0.000 2.749 209 G HA2 0.488 4.468 3.960 0.033 0.000 0.300 209 G HA3 0.488 4.468 3.960 0.033 0.000 0.300 209 G C -3.142 171.669 174.900 -0.148 0.000 1.352 209 G CA -0.922 44.145 45.100 -0.054 0.000 0.789 209 G HN 0.292 nan 8.290 nan 0.000 0.509 210 P HA 0.347 nan 4.420 nan 0.000 0.276 210 P C -0.847 176.296 177.300 -0.262 0.000 1.235 210 P CA 0.088 62.870 63.100 -0.529 0.000 0.772 210 P CB 1.296 32.178 31.700 -1.365 0.000 0.871 211 R N 2.261 122.797 120.500 0.061 0.000 2.740 211 R HA 0.528 4.887 4.340 0.033 0.000 0.273 211 R C -0.301 176.219 176.300 0.366 0.000 0.998 211 R CA -1.130 55.064 56.100 0.158 0.000 0.900 211 R CB 2.071 32.416 30.300 0.076 0.000 1.223 211 R HN 0.447 nan 8.270 nan 0.000 0.466 212 M N 3.683 123.466 119.600 0.306 0.000 2.084 212 M HA 0.101 4.600 4.480 0.033 0.000 0.351 212 M C 0.479 176.857 176.300 0.130 0.000 1.240 212 M CA 0.294 55.781 55.300 0.311 0.000 1.083 212 M CB 0.544 33.260 32.600 0.193 0.000 1.593 212 M HN 0.754 nan 8.290 nan 0.000 0.463 213 H N 5.374 124.450 119.070 0.010 0.000 2.355 213 H HA 0.066 4.641 4.556 0.032 0.000 0.303 213 H C -0.362 174.987 175.328 0.035 0.000 1.061 213 H CA 1.617 57.613 56.048 -0.087 0.000 1.368 213 H CB 0.528 30.157 29.762 -0.223 0.000 1.412 213 H HN 0.773 nan 8.280 nan 0.000 0.523 214 H N -2.415 116.733 119.070 0.130 0.000 3.003 214 H HA 0.364 4.940 4.556 0.034 0.000 0.327 214 H C -1.678 173.765 175.328 0.190 0.000 1.353 214 H CA -0.657 55.481 56.048 0.151 0.000 1.142 214 H CB 1.043 30.981 29.762 0.294 0.000 1.864 214 H HN 0.071 nan 8.280 nan 0.000 0.529 215 V N 0.538 120.625 119.914 0.288 0.000 2.628 215 V HA 0.826 4.966 4.120 0.033 0.000 0.306 215 V C -0.756 175.410 176.094 0.119 0.000 1.045 215 V CA -0.000 62.393 62.300 0.156 0.000 0.905 215 V CB 1.100 32.981 31.823 0.097 0.000 0.997 215 V HN 1.183 nan 8.190 nan 0.000 0.436 216 A N 5.659 128.340 122.820 -0.233 0.000 2.371 216 A HA 0.916 5.256 4.320 0.033 0.000 0.311 216 A C -1.404 175.963 177.584 -0.361 0.000 1.068 216 A CA -0.458 51.431 52.037 -0.245 0.000 0.744 216 A CB 1.185 19.724 19.000 -0.768 0.000 1.239 216 A HN 0.754 nan 8.150 nan 0.000 0.435 217 F N 0.754 120.744 119.950 0.066 0.000 2.538 217 F HA 0.703 5.248 4.527 0.030 0.000 0.325 217 F C 0.698 176.500 175.800 0.003 0.000 1.066 217 F CA -0.259 57.764 58.000 0.040 0.000 0.946 217 F CB 2.344 41.343 39.000 -0.002 0.000 1.199 217 F HN 0.742 nan 8.300 nan 0.000 0.473 218 A N 0.847 123.699 122.820 0.054 0.000 2.306 218 A HA 0.785 5.124 4.320 0.033 0.000 0.330 218 A C -0.223 177.239 177.584 -0.203 0.000 1.146 218 A CA -0.371 51.466 52.037 -0.333 0.000 0.827 218 A CB 0.695 19.467 19.000 -0.380 0.000 1.178 218 A HN 0.771 nan 8.150 nan 0.000 0.490 219 T N -1.835 112.569 114.554 -0.250 0.000 2.938 219 T HA 0.497 4.867 4.350 0.033 0.000 0.285 219 T C 0.663 175.269 174.700 -0.158 0.000 1.028 219 T CA -0.209 61.768 62.100 -0.204 0.000 1.005 219 T CB 0.733 69.518 68.868 -0.138 0.000 1.157 219 T HN 0.618 nan 8.240 nan 0.000 0.550 220 H N -0.153 118.904 119.070 -0.021 0.000 2.363 220 H HA 0.217 4.789 4.556 0.027 0.000 0.301 220 H C 0.747 176.041 175.328 -0.057 0.000 1.074 220 H CA 0.895 56.949 56.048 0.010 0.000 1.354 220 H CB 0.371 30.203 29.762 0.117 0.000 1.397 220 H HN 0.584 nan 8.280 nan 0.000 0.516 221 E N -0.715 119.463 120.200 -0.036 0.000 2.433 221 E HA 0.188 4.558 4.350 0.033 0.000 0.273 221 E C 0.114 176.550 176.600 -0.274 0.000 0.950 221 E CA -0.673 55.620 56.400 -0.177 0.000 0.796 221 E CB 1.943 31.498 29.700 -0.241 0.000 1.330 221 E HN 0.059 nan 8.360 nan 0.000 0.455 222 K N 0.281 120.522 120.400 -0.265 0.000 2.097 222 K HA -0.179 4.160 4.320 0.033 0.000 0.206 222 K C 1.920 178.429 176.600 -0.152 0.000 1.049 222 K CA 1.821 57.910 56.287 -0.330 0.000 0.933 222 K CB -0.342 31.734 32.500 -0.707 0.000 0.717 222 K HN 0.510 nan 8.250 nan 0.000 0.442 223 H N 0.507 119.561 119.070 -0.026 0.000 2.457 223 H HA 0.007 4.542 4.556 -0.034 0.000 0.297 223 H C 1.446 176.815 175.328 0.068 0.000 1.092 223 H CA 1.299 57.364 56.048 0.028 0.000 1.309 223 H CB -0.366 29.410 29.762 0.023 0.000 1.382 223 H HN 0.170 nan 8.280 nan 0.000 0.535 224 N N 0.748 119.294 118.700 -0.257 0.000 2.188 224 N HA -0.094 4.666 4.740 0.033 0.000 0.184 224 N C 1.855 177.375 175.510 0.017 0.000 1.018 224 N CA 1.539 54.560 53.050 -0.048 0.000 0.858 224 N CB 0.052 38.476 38.487 -0.106 0.000 0.989 224 N HN 0.447 nan 8.380 nan 0.000 0.426 225 I N 1.204 121.805 120.570 0.051 0.000 2.286 225 I HA -0.176 4.013 4.170 0.033 0.000 0.245 225 I C 1.954 178.143 176.117 0.119 0.000 1.104 225 I CA 0.570 61.931 61.300 0.102 0.000 1.397 225 I CB -0.104 38.031 38.000 0.224 0.000 1.072 225 I HN -0.002 nan 8.210 nan 0.000 0.417 226 I N 0.768 121.440 120.570 0.170 0.000 2.208 226 I HA -0.301 3.889 4.170 0.033 0.000 0.245 226 I C 2.597 178.773 176.117 0.098 0.000 1.097 226 I CA 1.616 63.006 61.300 0.149 0.000 1.363 226 I CB -1.368 36.729 38.000 0.162 0.000 1.051 226 I HN 0.349 nan 8.210 nan 0.000 0.413 227 Q N 1.443 121.301 119.800 0.096 0.000 2.170 227 Q HA -0.133 4.226 4.340 0.033 0.000 0.203 227 Q C 2.100 178.120 176.000 0.033 0.000 0.976 227 Q CA 1.596 57.441 55.803 0.071 0.000 0.858 227 Q CB -0.443 28.349 28.738 0.089 0.000 0.907 227 Q HN 0.554 nan 8.270 nan 0.000 0.433 228 I N -0.498 120.082 120.570 0.017 0.000 2.226 228 I HA -0.338 3.851 4.170 0.033 0.000 0.245 228 I C 2.163 178.280 176.117 -0.001 0.000 1.100 228 I CA 0.849 62.137 61.300 -0.020 0.000 1.374 228 I CB -0.352 37.623 38.000 -0.041 0.000 1.057 228 I HN 0.313 nan 8.210 nan 0.000 0.413 229 C N 0.538 119.854 119.300 0.026 0.000 2.429 229 C HA -0.158 4.322 4.460 0.033 0.000 0.277 229 C C 2.470 177.480 174.990 0.033 0.000 1.262 229 C CA 0.653 59.692 59.018 0.035 0.000 1.733 229 C CB -0.982 26.787 27.740 0.049 0.000 2.010 229 C HN 0.518 nan 8.230 nan 0.000 0.483 230 D N 0.632 121.054 120.400 0.036 0.000 2.117 230 D HA -0.147 4.513 4.640 0.033 0.000 0.197 230 D C 2.143 178.455 176.300 0.020 0.000 0.987 230 D CA 1.206 55.226 54.000 0.032 0.000 0.829 230 D CB -0.457 40.365 40.800 0.037 0.000 0.961 230 D HN 0.551 nan 8.370 nan 0.000 0.460 231 K N 0.189 120.595 120.400 0.010 0.000 2.026 231 K HA -0.080 4.259 4.320 0.033 0.000 0.208 231 K C 2.217 178.816 176.600 -0.002 0.000 1.048 231 K CA 0.867 57.151 56.287 -0.004 0.000 0.929 231 K CB -0.047 32.438 32.500 -0.025 0.000 0.713 231 K HN 0.040 nan 8.250 nan 0.000 0.439 232 M N -0.075 119.526 119.600 0.001 0.000 2.159 232 M HA -0.096 4.404 4.480 0.033 0.000 0.263 232 M C 2.217 178.533 176.300 0.026 0.000 1.063 232 M CA 1.734 57.044 55.300 0.017 0.000 1.110 232 M CB -0.361 32.260 32.600 0.034 0.000 1.374 232 M HN 0.396 nan 8.290 nan 0.000 0.411 233 G N -0.124 108.691 108.800 0.026 0.000 2.408 233 G HA2 -0.098 3.882 3.960 0.033 0.000 0.217 233 G HA3 -0.098 3.882 3.960 0.033 0.000 0.217 233 G C 1.628 176.541 174.900 0.021 0.000 1.150 233 G CA 0.860 45.976 45.100 0.027 0.000 0.776 233 G HN 0.536 nan 8.290 nan 0.000 0.542 234 A N 0.449 123.279 122.820 0.017 0.000 1.972 234 A HA 0.156 4.495 4.320 0.033 0.000 0.219 234 A C 2.238 179.829 177.584 0.012 0.000 1.169 234 A CA 0.935 52.980 52.037 0.013 0.000 0.635 234 A CB -0.286 18.720 19.000 0.010 0.000 0.810 234 A HN 0.355 nan 8.150 nan 0.000 0.446 235 L N -2.620 118.610 121.223 0.012 0.000 2.591 235 L HA 0.129 4.489 4.340 0.033 0.000 0.228 235 L C 1.005 177.886 176.870 0.019 0.000 1.133 235 L CA -0.005 54.843 54.840 0.013 0.000 0.880 235 L CB 0.074 42.140 42.059 0.012 0.000 1.033 235 L HN 0.294 nan 8.230 nan 0.000 0.450 236 R N 0.290 120.802 120.500 0.021 0.000 3.776 236 R HA -0.165 4.195 4.340 0.033 0.000 0.312 236 R C 0.233 176.550 176.300 0.027 0.000 1.181 236 R CA 0.908 57.021 56.100 0.022 0.000 0.836 236 R CB -2.152 28.158 30.300 0.017 0.000 1.324 236 R HN 0.598 nan 8.270 nan 0.000 0.501 237 I N -3.430 117.161 120.570 0.036 0.000 3.424 237 I HA 0.289 4.479 4.170 0.033 0.000 0.339 237 I C 1.217 177.367 176.117 0.054 0.000 1.549 237 I CA 0.166 61.494 61.300 0.045 0.000 1.049 237 I CB 0.981 39.021 38.000 0.066 0.000 1.439 237 I HN 0.115 nan 8.210 nan 0.000 0.500 238 S N 0.253 115.980 115.700 0.045 0.000 2.481 238 S HA -0.178 4.311 4.470 0.033 0.000 0.231 238 S C 1.480 176.111 174.600 0.052 0.000 0.996 238 S CA 1.000 59.231 58.200 0.051 0.000 0.942 238 S CB -0.494 62.732 63.200 0.043 0.000 0.768 238 S HN 0.732 nan 8.310 nan 0.000 0.520 239 D N 1.004 121.429 120.400 0.042 0.000 2.371 239 D HA -0.086 4.574 4.640 0.033 0.000 0.221 239 D C 1.379 177.703 176.300 0.041 0.000 0.986 239 D CA 0.212 54.235 54.000 0.039 0.000 0.899 239 D CB -0.251 40.564 40.800 0.025 0.000 0.902 239 D HN 0.259 nan 8.370 nan 0.000 0.530 240 R N 0.377 120.906 120.500 0.049 0.000 2.310 240 R HA 0.288 4.648 4.340 0.033 0.000 0.202 240 R C 0.606 176.963 176.300 0.094 0.000 0.933 240 R CA -0.245 55.885 56.100 0.049 0.000 1.054 240 R CB -0.056 30.271 30.300 0.045 0.000 0.985 240 R HN 0.329 nan 8.270 nan 0.000 0.489 241 I N 1.475 122.104 120.570 0.099 0.000 2.322 241 I HA 0.029 4.219 4.170 0.033 0.000 0.292 241 I C 1.628 177.824 176.117 0.132 0.000 1.060 241 I CA 0.054 61.427 61.300 0.122 0.000 1.309 241 I CB 1.123 39.183 38.000 0.099 0.000 1.415 241 I HN 0.108 nan 8.210 nan 0.000 0.492 242 E N 6.711 127.018 120.200 0.178 0.000 2.075 242 E HA 0.074 4.443 4.350 0.033 0.000 0.190 242 E C 0.711 177.434 176.600 0.206 0.000 0.969 242 E CA 0.372 56.884 56.400 0.186 0.000 0.815 242 E CB 0.663 30.494 29.700 0.218 0.000 0.776 242 E HN 0.551 nan 8.360 nan 0.000 0.457 243 R N -1.031 119.636 120.500 0.279 0.000 2.566 243 R HA 0.443 4.803 4.340 0.033 0.000 0.271 243 R C -0.947 175.564 176.300 0.352 0.000 1.071 243 R CA 0.335 56.596 56.100 0.268 0.000 0.915 243 R CB 1.759 32.166 30.300 0.179 0.000 1.228 243 R HN 0.292 nan 8.270 nan 0.000 0.449 244 G N 3.133 112.063 108.800 0.216 0.000 2.566 244 G HA2 -0.134 3.846 3.960 0.033 0.000 0.599 244 G HA3 -0.134 3.846 3.960 0.033 0.000 0.599 244 G C -2.765 172.102 174.900 -0.054 0.000 1.292 244 G CA -0.755 44.324 45.100 -0.034 0.000 0.922 244 G HN 0.531 nan 8.290 nan 0.000 0.514 245 P HA 0.551 nan 4.420 nan 0.000 0.271 245 P C 0.481 177.378 177.300 -0.671 0.000 1.218 245 P CA 0.929 63.727 63.100 -0.504 0.000 0.780 245 P CB 1.308 32.796 31.700 -0.354 0.000 0.901 246 G N 0.952 108.820 108.800 -1.554 0.000 2.663 246 G HA2 0.592 4.572 3.960 0.033 0.000 0.299 246 G HA3 0.592 4.572 3.960 0.033 0.000 0.299 246 G C -1.666 172.137 174.900 -1.828 0.000 1.372 246 G CA -0.888 43.261 45.100 -1.585 0.000 0.781 246 G HN 0.617 nan 8.290 nan 0.000 0.491 247 R N -0.078 119.516 120.500 -1.511 0.000 2.439 247 R HA 0.509 4.869 4.340 0.033 0.000 0.310 247 R C -0.931 175.176 176.300 -0.321 0.000 0.955 247 R CA -0.623 54.985 56.100 -0.820 0.000 0.853 247 R CB 0.490 30.269 30.300 -0.869 0.000 1.171 247 R HN 0.531 nan 8.270 nan 0.000 0.449 248 H N 2.501 121.584 119.070 0.020 0.000 2.652 248 H HA 0.185 4.762 4.556 0.035 0.000 0.349 248 H C 0.985 176.187 175.328 -0.211 0.000 1.099 248 H CA 0.779 56.777 56.048 -0.083 0.000 1.417 248 H CB 1.905 31.581 29.762 -0.143 0.000 1.457 248 H HN 0.930 nan 8.280 nan 0.000 0.568 249 G N 2.834 111.558 108.800 -0.127 0.000 2.424 249 G HA2 -0.111 3.868 3.960 0.033 0.000 0.214 249 G HA3 -0.111 3.868 3.960 0.033 0.000 0.214 249 G C 0.283 174.794 174.900 -0.647 0.000 1.202 249 G CA 0.090 45.027 45.100 -0.271 0.000 0.793 249 G HN 0.447 nan 8.290 nan 0.000 0.534 250 V N 1.950 121.175 119.914 -1.149 0.000 2.540 250 V HA 0.271 4.410 4.120 0.033 0.000 0.297 250 V C 1.457 177.155 176.094 -0.660 0.000 1.024 250 V CA 1.361 62.991 62.300 -1.117 0.000 1.105 250 V CB 0.565 31.459 31.823 -1.548 0.000 0.938 250 V HN 1.263 nan 8.190 nan 0.000 0.482 251 S N 3.121 118.577 115.700 -0.407 0.000 2.261 251 S HA -0.323 4.166 4.470 0.033 0.000 0.247 251 S C 0.980 175.614 174.600 0.056 0.000 1.195 251 S CA 1.250 59.328 58.200 -0.205 0.000 1.464 251 S CB -1.812 61.181 63.200 -0.346 0.000 1.835 251 S HN 1.851 nan 8.310 nan 0.000 0.598 252 N N 0.811 119.508 118.700 -0.004 0.000 2.800 252 N HA -0.164 4.596 4.740 0.033 0.000 0.250 252 N C 0.004 175.569 175.510 0.093 0.000 1.078 252 N CA 1.913 54.961 53.050 -0.004 0.000 0.804 252 N CB -1.681 36.840 38.487 0.056 0.000 1.135 252 N HN 1.905 nan 8.380 nan 0.000 0.565 253 A N 0.165 123.086 122.820 0.169 0.000 2.388 253 A HA 0.447 4.786 4.320 0.033 0.000 0.257 253 A C 0.042 177.779 177.584 0.256 0.000 1.095 253 A CA -0.242 51.985 52.037 0.316 0.000 0.791 253 A CB 0.031 19.256 19.000 0.374 0.000 1.029 253 A HN 0.392 nan 8.150 nan 0.000 0.489 254 F N 4.248 124.273 119.950 0.125 0.000 2.424 254 F HA 0.551 5.132 4.527 0.090 0.000 0.356 254 F C -0.372 175.436 175.800 0.013 0.000 1.110 254 F CA -0.483 57.484 58.000 -0.055 0.000 1.161 254 F CB 0.354 39.352 39.000 -0.005 0.000 1.115 254 F HN 0.613 nan 8.300 nan 0.000 0.507 255 Y N 5.239 125.167 120.300 -0.619 0.000 2.633 255 Y HA 0.834 5.408 4.550 0.040 0.000 0.339 255 Y C -2.235 173.351 175.900 -0.525 0.000 1.045 255 Y CA -2.212 55.621 58.100 -0.446 0.000 1.098 255 Y CB 1.272 39.467 38.460 -0.442 0.000 1.296 255 Y HN 0.683 nan 8.280 nan 0.000 0.494 256 L N 1.980 123.122 121.223 -0.135 0.000 2.513 256 L HA 0.587 4.946 4.340 0.033 0.000 0.261 256 L C -2.482 174.301 176.870 -0.146 0.000 0.945 256 L CA -0.911 53.883 54.840 -0.076 0.000 0.848 256 L CB 1.874 43.881 42.059 -0.086 0.000 1.334 256 L HN 0.709 nan 8.230 nan 0.000 0.407 257 Y N 5.526 125.971 120.300 0.241 0.000 2.350 257 Y HA 0.749 5.321 4.550 0.037 0.000 0.338 257 Y C 0.151 176.161 175.900 0.182 0.000 0.961 257 Y CA -0.606 57.629 58.100 0.225 0.000 1.100 257 Y CB 1.730 40.377 38.460 0.312 0.000 1.179 257 Y HN 0.622 nan 8.280 nan 0.000 0.454 258 I N 0.718 121.467 120.570 0.298 0.000 3.002 258 I HA 0.729 4.918 4.170 0.033 0.000 0.310 258 I C -1.608 174.633 176.117 0.206 0.000 1.087 258 I CA -1.329 60.115 61.300 0.240 0.000 1.017 258 I CB 2.559 40.705 38.000 0.244 0.000 1.226 258 I HN 0.392 nan 8.210 nan 0.000 0.443 259 L N 2.987 124.274 121.223 0.106 0.000 2.341 259 L HA 0.431 4.790 4.340 0.033 0.000 0.278 259 L C -0.486 176.179 176.870 -0.342 0.000 1.005 259 L CA -0.798 54.019 54.840 -0.038 0.000 0.818 259 L CB 1.636 43.664 42.059 -0.051 0.000 1.259 259 L HN 0.724 nan 8.230 nan 0.000 0.418 260 D N 3.414 123.544 120.400 -0.450 0.000 2.414 260 D HA 0.158 4.817 4.640 0.033 0.000 0.251 260 D C -2.038 173.859 176.300 -0.671 0.000 1.252 260 D CA -1.851 51.520 54.000 -1.050 0.000 0.999 260 D CB 0.538 41.030 40.800 -0.513 0.000 1.093 260 D HN 0.148 nan 8.370 nan 0.000 0.515 261 P HA -0.088 nan 4.420 nan 0.000 0.218 261 P C 0.344 177.504 177.300 -0.233 0.000 1.146 261 P CA 1.204 64.111 63.100 -0.322 0.000 0.813 261 P CB 0.145 31.723 31.700 -0.203 0.000 0.778 262 D N -2.286 117.965 120.400 -0.247 0.000 2.340 262 D HA 0.132 4.792 4.640 0.033 0.000 0.217 262 D C 1.418 177.484 176.300 -0.390 0.000 1.081 262 D CA 0.712 54.528 54.000 -0.307 0.000 0.842 262 D CB 0.122 40.693 40.800 -0.383 0.000 0.934 262 D HN 0.137 nan 8.370 nan 0.000 0.511 263 G N 1.319 109.935 108.800 -0.306 0.000 2.176 263 G HA2 -0.218 3.762 3.960 0.033 0.000 0.253 263 G HA3 -0.218 3.762 3.960 0.033 0.000 0.253 263 G C 0.255 175.044 174.900 -0.186 0.000 0.979 263 G CA -0.330 44.631 45.100 -0.232 0.000 0.641 263 G HN 0.367 nan 8.290 nan 0.000 0.530 264 H N 0.321 119.353 119.070 -0.063 0.000 2.764 264 H HA 0.353 4.928 4.556 0.032 0.000 0.341 264 H C 0.915 176.248 175.328 0.009 0.000 1.072 264 H CA 0.100 56.137 56.048 -0.019 0.000 1.444 264 H CB 0.838 30.622 29.762 0.037 0.000 1.458 264 H HN 0.410 nan 8.280 nan 0.000 0.572 265 R N 3.451 124.035 120.500 0.141 0.000 2.254 265 R HA 0.232 4.592 4.340 0.033 0.000 0.318 265 R C -0.805 175.655 176.300 0.267 0.000 1.031 265 R CA -0.609 55.576 56.100 0.140 0.000 0.905 265 R CB 0.211 30.500 30.300 -0.019 0.000 1.050 265 R HN 0.383 nan 8.270 nan 0.000 0.456 266 I N 3.686 124.440 120.570 0.307 0.000 2.378 266 I HA 0.264 4.453 4.170 0.033 0.000 0.291 266 I C 0.018 176.311 176.117 0.293 0.000 0.992 266 I CA -0.567 60.940 61.300 0.346 0.000 1.154 266 I CB 1.496 39.711 38.000 0.359 0.000 1.315 266 I HN 0.719 nan 8.210 nan 0.000 0.448 267 E N 6.370 126.718 120.200 0.246 0.000 2.175 267 E HA 0.499 4.868 4.350 0.033 0.000 0.278 267 E C -1.346 175.319 176.600 0.108 0.000 0.969 267 E CA -0.626 55.760 56.400 -0.023 0.000 0.796 267 E CB 1.457 31.073 29.700 -0.140 0.000 1.104 267 E HN 0.314 nan 8.360 nan 0.000 0.395 268 I N 5.500 126.097 120.570 0.045 0.000 2.406 268 I HA 0.323 4.513 4.170 0.033 0.000 0.290 268 I C -0.527 175.673 176.117 0.137 0.000 0.999 268 I CA -0.728 60.641 61.300 0.115 0.000 1.124 268 I CB 0.299 38.322 38.000 0.039 0.000 1.289 268 I HN 0.540 nan 8.210 nan 0.000 0.441 269 Y N 3.437 123.775 120.300 0.063 0.000 2.689 269 Y HA 0.836 5.408 4.550 0.038 0.000 0.333 269 Y C -0.793 175.199 175.900 0.154 0.000 1.190 269 Y CA -1.091 57.074 58.100 0.109 0.000 1.063 269 Y CB 1.751 40.310 38.460 0.165 0.000 1.294 269 Y HN 0.516 nan 8.280 nan 0.000 0.466 270 T N 1.161 115.660 114.554 -0.093 0.000 2.843 270 T HA 0.493 4.863 4.350 0.033 0.000 0.302 270 T C -1.903 172.899 174.700 0.171 0.000 1.232 270 T CA -0.134 61.843 62.100 -0.204 0.000 1.009 270 T CB 1.388 70.218 68.868 -0.063 0.000 1.254 270 T HN 1.095 nan 8.240 nan 0.000 0.504 271 Q N 1.889 121.773 119.800 0.140 0.000 2.142 271 Q HA -0.077 4.283 4.340 0.033 0.000 0.287 271 Q C -1.651 174.542 176.000 0.322 0.000 0.950 271 Q CA 0.187 56.118 55.803 0.214 0.000 0.589 271 Q CB -0.465 28.395 28.738 0.202 0.000 0.715 271 Q HN 0.772 nan 8.270 nan 0.000 0.321 272 D N 1.556 122.117 120.400 0.269 0.000 2.506 272 D HA 0.678 5.337 4.640 0.033 0.000 0.254 272 D C -0.564 175.867 176.300 0.219 0.000 1.089 272 D CA -0.029 54.107 54.000 0.227 0.000 1.050 272 D CB 1.065 41.977 40.800 0.187 0.000 1.221 272 D HN 0.394 nan 8.370 nan 0.000 0.589 273 Y N -1.971 118.401 120.300 0.120 0.000 2.615 273 Y HA 0.461 5.028 4.550 0.029 0.000 0.341 273 Y C -1.167 174.804 175.900 0.118 0.000 1.089 273 Y CA -1.559 56.608 58.100 0.111 0.000 1.049 273 Y CB 0.572 39.077 38.460 0.074 0.000 1.296 273 Y HN 0.293 nan 8.280 nan 0.000 0.470 274 Y N 2.114 122.541 120.300 0.212 0.000 2.402 274 Y HA 0.395 4.963 4.550 0.031 0.000 0.333 274 Y C 0.831 176.790 175.900 0.099 0.000 1.076 274 Y CA 0.530 58.687 58.100 0.095 0.000 1.299 274 Y CB 1.379 39.900 38.460 0.102 0.000 1.197 274 Y HN 0.857 nan 8.280 nan 0.000 0.517 275 T N 0.462 114.618 114.554 -0.663 0.000 3.132 275 T HA 0.206 4.575 4.350 0.033 0.000 0.274 275 T C 1.507 175.825 174.700 -0.637 0.000 1.011 275 T CA 0.188 61.931 62.100 -0.594 0.000 0.899 275 T CB 0.033 68.435 68.868 -0.776 0.000 1.089 275 T HN 0.759 nan 8.240 nan 0.000 0.543 276 G N 1.079 109.129 108.800 -1.250 0.000 2.509 276 G HA2 0.022 4.002 3.960 0.033 0.000 0.218 276 G HA3 0.022 4.002 3.960 0.033 0.000 0.218 276 G C 0.182 174.981 174.900 -0.169 0.000 1.124 276 G CA -0.065 44.701 45.100 -0.557 0.000 0.776 276 G HN 0.433 nan 8.290 nan 0.000 0.547 277 D N 0.289 120.602 120.400 -0.145 0.000 2.372 277 D HA 0.197 4.857 4.640 0.033 0.000 0.243 277 D C -0.805 175.519 176.300 0.040 0.000 1.121 277 D CA -1.882 52.164 54.000 0.076 0.000 0.898 277 D CB 1.638 42.531 40.800 0.155 0.000 1.202 277 D HN 0.007 nan 8.370 nan 0.000 0.428 278 P HA -0.129 nan 4.420 nan 0.000 0.219 278 P C 0.096 177.415 177.300 0.032 0.000 1.146 278 P CA 1.124 64.243 63.100 0.031 0.000 0.808 278 P CB 0.260 31.976 31.700 0.027 0.000 0.779 279 D N -1.921 118.504 120.400 0.041 0.000 2.593 279 D HA 0.037 4.697 4.640 0.033 0.000 0.241 279 D C 0.058 176.386 176.300 0.048 0.000 1.257 279 D CA -1.027 52.996 54.000 0.039 0.000 0.828 279 D CB -1.598 39.223 40.800 0.034 0.000 1.049 279 D HN -0.049 nan 8.370 nan 0.000 0.490 280 N N 2.281 121.012 118.700 0.053 0.000 2.301 280 N HA 0.008 4.767 4.740 0.033 0.000 0.267 280 N C -2.282 173.267 175.510 0.065 0.000 1.304 280 N CA -0.529 52.555 53.050 0.057 0.000 0.851 280 N CB 0.416 38.931 38.487 0.047 0.000 1.070 280 N HN -0.021 nan 8.380 nan 0.000 0.483 281 P HA 0.068 nan 4.420 nan 0.000 0.267 281 P C -0.737 176.596 177.300 0.055 0.000 1.209 281 P CA -0.049 63.075 63.100 0.039 0.000 0.763 281 P CB 0.610 32.317 31.700 0.012 0.000 0.816 282 T N 4.237 118.825 114.554 0.058 0.000 2.884 282 T HA 0.303 4.672 4.350 0.033 0.000 0.298 282 T C 0.618 175.341 174.700 0.038 0.000 0.998 282 T CA -0.019 62.129 62.100 0.080 0.000 1.124 282 T CB 0.053 68.973 68.868 0.086 0.000 0.931 282 T HN 0.209 nan 8.240 nan 0.000 0.531 283 I N 3.088 123.686 120.570 0.047 0.000 2.321 283 I HA 0.227 4.416 4.170 0.033 0.000 0.291 283 I C 0.492 176.588 176.117 -0.035 0.000 0.998 283 I CA -0.463 60.800 61.300 -0.062 0.000 1.227 283 I CB 1.200 39.151 38.000 -0.081 0.000 1.368 283 I HN 0.485 nan 8.210 nan 0.000 0.466 284 T N 5.240 119.727 114.554 -0.111 0.000 2.758 284 T HA 0.352 4.721 4.350 0.033 0.000 0.285 284 T C -0.869 173.762 174.700 -0.116 0.000 0.981 284 T CA -0.328 61.770 62.100 -0.002 0.000 0.965 284 T CB 0.427 69.311 68.868 0.027 0.000 0.927 284 T HN 0.279 nan 8.240 nan 0.000 0.448 285 W N 2.013 123.324 121.300 0.018 0.000 2.496 285 W HA 0.383 5.061 4.660 0.030 0.000 0.327 285 W C 0.507 177.027 176.519 0.002 0.000 1.086 285 W CA -0.886 56.463 57.345 0.007 0.000 1.222 285 W CB 0.576 30.027 29.460 -0.016 0.000 1.304 285 W HN 0.520 nan 8.180 nan 0.000 0.547 286 D N 1.548 122.072 120.400 0.207 0.000 2.345 286 D HA 0.009 4.668 4.640 0.033 0.000 0.247 286 D C 1.343 177.649 176.300 0.010 0.000 1.108 286 D CA -0.042 54.011 54.000 0.087 0.000 0.894 286 D CB 2.091 42.944 40.800 0.088 0.000 1.203 286 D HN 0.384 nan 8.370 nan 0.000 0.430 287 V N 2.417 122.204 119.914 -0.212 0.000 2.568 287 V HA -0.221 3.918 4.120 0.033 0.000 0.253 287 V C 1.327 177.182 176.094 -0.397 0.000 1.072 287 V CA 1.479 63.527 62.300 -0.420 0.000 1.084 287 V CB -1.142 30.160 31.823 -0.869 0.000 0.676 287 V HN 0.560 nan 8.190 nan 0.000 0.469 288 H N -0.312 118.733 119.070 -0.041 0.000 2.539 288 H HA 0.268 4.844 4.556 0.032 0.000 0.269 288 H C 0.622 175.964 175.328 0.025 0.000 0.980 288 H CA 0.345 56.383 56.048 -0.017 0.000 1.152 288 H CB 0.067 29.820 29.762 -0.016 0.000 1.407 288 H HN 0.417 nan 8.280 nan 0.000 0.564 289 D N 0.948 121.430 120.400 0.137 0.000 2.338 289 D HA -0.043 4.616 4.640 0.033 0.000 0.255 289 D C 0.598 176.977 176.300 0.132 0.000 1.237 289 D CA -0.045 54.055 54.000 0.167 0.000 0.883 289 D CB 0.358 41.321 40.800 0.272 0.000 1.087 289 D HN 0.267 nan 8.370 nan 0.000 0.485 290 N N 3.299 122.057 118.700 0.096 0.000 2.223 290 N HA -0.182 4.577 4.740 0.033 0.000 0.185 290 N C 1.182 176.732 175.510 0.067 0.000 1.016 290 N CA 0.784 53.872 53.050 0.063 0.000 0.863 290 N CB 0.019 38.533 38.487 0.046 0.000 0.983 290 N HN 0.641 nan 8.380 nan 0.000 0.429 291 Q N 0.706 120.573 119.800 0.113 0.000 2.500 291 Q HA -0.070 4.290 4.340 0.033 0.000 0.213 291 Q C 2.090 178.152 176.000 0.104 0.000 0.974 291 Q CA 0.454 56.352 55.803 0.158 0.000 0.918 291 Q CB -0.017 28.826 28.738 0.176 0.000 0.980 291 Q HN 0.527 nan 8.270 nan 0.000 0.505 292 R N 0.068 120.547 120.500 -0.035 0.000 2.115 292 R HA -0.092 4.267 4.340 0.033 0.000 0.230 292 R C 1.690 177.747 176.300 -0.405 0.000 1.111 292 R CA 1.018 56.788 56.100 -0.551 0.000 0.976 292 R CB -0.141 29.922 30.300 -0.395 0.000 0.870 292 R HN 0.122 nan 8.270 nan 0.000 0.445 293 R N 0.114 120.528 120.500 -0.144 0.000 2.066 293 R HA 0.136 4.496 4.340 0.033 0.000 0.224 293 R C -0.011 176.310 176.300 0.035 0.000 1.122 293 R CA 0.825 56.879 56.100 -0.077 0.000 0.974 293 R CB 0.208 30.493 30.300 -0.025 0.000 0.871 293 R HN 0.204 nan 8.270 nan 0.000 0.435 294 D N -1.135 119.295 120.400 0.050 0.000 2.686 294 D HA 0.008 4.668 4.640 0.033 0.000 0.249 294 D C -0.466 175.924 176.300 0.151 0.000 1.260 294 D CA -0.361 53.687 54.000 0.080 0.000 0.910 294 D CB 1.314 42.160 40.800 0.076 0.000 1.323 294 D HN 0.182 nan 8.370 nan 0.000 0.561 295 W N 2.788 124.012 121.300 -0.126 0.000 2.392 295 W HA -0.116 4.563 4.660 0.031 0.000 0.279 295 W C 0.190 176.836 176.519 0.211 0.000 1.225 295 W CA 0.526 57.870 57.345 -0.002 0.000 1.233 295 W CB 0.226 29.646 29.460 -0.068 0.000 1.122 295 W HN 0.555 nan 8.180 nan 0.000 0.561 296 W N 0.141 121.558 121.300 0.194 0.000 3.239 296 W HA 0.337 5.008 4.660 0.019 0.000 0.348 296 W C 1.685 178.221 176.519 0.028 0.000 1.183 296 W CA 0.061 57.450 57.345 0.073 0.000 1.819 296 W CB -1.316 28.206 29.460 0.103 0.000 1.091 296 W HN 0.140 nan 8.180 nan 0.000 0.629 297 G N 1.715 110.640 108.800 0.209 0.000 2.179 297 G HA2 -0.340 3.639 3.960 0.033 0.000 0.257 297 G HA3 -0.340 3.639 3.960 0.033 0.000 0.257 297 G C 0.285 175.262 174.900 0.127 0.000 1.010 297 G CA 0.119 45.293 45.100 0.124 0.000 0.736 297 G HN 0.184 nan 8.290 nan 0.000 0.513 298 N N 1.554 120.351 118.700 0.161 0.000 2.345 298 N HA 0.342 5.101 4.740 0.033 0.000 0.243 298 N C -1.391 174.176 175.510 0.096 0.000 1.246 298 N CA -0.234 52.899 53.050 0.138 0.000 0.863 298 N CB 0.370 38.938 38.487 0.135 0.000 1.096 298 N HN 0.358 nan 8.380 nan 0.000 0.446 299 P HA 0.014 nan 4.420 nan 0.000 0.269 299 P C -0.343 177.002 177.300 0.076 0.000 1.215 299 P CA -0.229 62.914 63.100 0.071 0.000 0.780 299 P CB 0.563 32.303 31.700 0.067 0.000 0.898 300 V N 2.544 122.505 119.914 0.078 0.000 2.872 300 V HA -0.002 4.137 4.120 0.033 0.000 0.307 300 V C 0.680 176.861 176.094 0.146 0.000 1.072 300 V CA 0.159 62.532 62.300 0.121 0.000 1.148 300 V CB 1.039 32.921 31.823 0.098 0.000 0.954 300 V HN 0.275 nan 8.190 nan 0.000 0.490 301 V N 6.910 126.946 119.914 0.205 0.000 2.326 301 V HA 0.255 4.395 4.120 0.033 0.000 0.281 301 V C -1.399 174.878 176.094 0.306 0.000 1.015 301 V CA -1.092 61.322 62.300 0.190 0.000 0.823 301 V CB 1.403 33.309 31.823 0.137 0.000 1.009 301 V HN 0.763 nan 8.190 nan 0.000 0.436 302 P HA -0.202 nan 4.420 nan 0.000 0.215 302 P C 1.915 179.392 177.300 0.296 0.000 1.157 302 P CA 2.019 65.297 63.100 0.296 0.000 0.874 302 P CB 0.089 31.893 31.700 0.173 0.000 0.790 303 S N -2.091 113.730 115.700 0.200 0.000 2.402 303 S HA -0.221 4.269 4.470 0.033 0.000 0.233 303 S C 1.957 176.638 174.600 0.134 0.000 1.030 303 S CA 0.918 59.202 58.200 0.141 0.000 1.003 303 S CB -1.824 61.434 63.200 0.096 0.000 0.813 303 S HN 0.205 nan 8.310 nan 0.000 0.477 304 W N 1.424 122.689 121.300 -0.059 0.000 2.392 304 W HA -0.035 4.645 4.660 0.033 0.000 0.279 304 W C 1.332 177.688 176.519 -0.271 0.000 1.225 304 W CA 1.122 58.330 57.345 -0.229 0.000 1.233 304 W CB -0.230 28.969 29.460 -0.436 0.000 1.122 304 W HN 0.389 nan 8.180 nan 0.000 0.561 305 Y N -1.563 118.928 120.300 0.319 0.000 2.478 305 Y HA 0.046 4.615 4.550 0.033 0.000 0.261 305 Y C 2.584 178.547 175.900 0.105 0.000 1.127 305 Y CA 1.413 59.637 58.100 0.207 0.000 1.288 305 Y CB -0.575 38.008 38.460 0.205 0.000 1.084 305 Y HN -0.022 nan 8.280 nan 0.000 0.530 306 T N -3.886 110.774 114.554 0.177 0.000 2.999 306 T HA 0.122 4.491 4.350 0.033 0.000 0.247 306 T C 0.479 175.201 174.700 0.035 0.000 1.012 306 T CA -0.003 62.162 62.100 0.107 0.000 1.048 306 T CB 0.082 69.013 68.868 0.104 0.000 1.020 306 T HN -0.166 nan 8.240 nan 0.000 0.478 307 E N 1.860 122.055 120.200 -0.009 0.000 2.249 307 E HA 0.762 5.131 4.350 0.033 0.000 0.280 307 E C -0.457 176.064 176.600 -0.131 0.000 1.016 307 E CA -0.374 55.992 56.400 -0.057 0.000 0.830 307 E CB 1.657 31.319 29.700 -0.063 0.000 1.081 307 E HN 0.637 nan 8.360 nan 0.000 0.395 308 A N 1.601 124.366 122.820 -0.093 0.000 2.601 308 A HA 0.542 4.882 4.320 0.033 0.000 0.291 308 A C -0.840 176.731 177.584 -0.020 0.000 1.075 308 A CA -0.722 51.255 52.037 -0.099 0.000 0.671 308 A CB 1.197 20.174 19.000 -0.037 0.000 1.277 308 A HN 0.405 nan 8.150 nan 0.000 0.417 309 S N 0.391 116.111 115.700 0.033 0.000 2.554 309 S HA 0.590 5.079 4.470 0.033 0.000 0.278 309 S C 0.178 174.822 174.600 0.073 0.000 1.242 309 S CA -0.514 57.742 58.200 0.094 0.000 1.051 309 S CB 0.565 63.896 63.200 0.218 0.000 0.986 309 S HN 0.528 nan 8.310 nan 0.000 0.502 310 L N 2.436 123.690 121.223 0.053 0.000 2.473 310 L HA 0.372 4.731 4.340 0.033 0.000 0.268 310 L C 0.239 177.126 176.870 0.029 0.000 1.215 310 L CA -0.500 54.352 54.840 0.019 0.000 0.823 310 L CB 0.101 42.160 42.059 0.001 0.000 1.099 310 L HN 0.463 nan 8.230 nan 0.000 0.483 311 V N 0.327 120.241 119.914 -0.000 0.000 2.864 311 V HA 0.602 4.742 4.120 0.033 0.000 0.314 311 V C -0.384 175.692 176.094 -0.031 0.000 1.073 311 V CA -0.952 61.360 62.300 0.021 0.000 0.956 311 V CB 1.947 33.832 31.823 0.103 0.000 1.023 311 V HN 0.559 nan 8.190 nan 0.000 0.435 312 L N 2.322 123.532 121.223 -0.022 0.000 2.352 312 L HA 0.608 4.968 4.340 0.033 0.000 0.269 312 L C -0.058 176.785 176.870 -0.044 0.000 1.034 312 L CA -0.750 54.067 54.840 -0.037 0.000 0.806 312 L CB 1.673 43.711 42.059 -0.035 0.000 1.244 312 L HN 0.985 nan 8.230 nan 0.000 0.447 313 D N 0.370 120.742 120.400 -0.048 0.000 2.478 313 D HA 0.176 4.835 4.640 0.033 0.000 0.269 313 D C 0.861 177.140 176.300 -0.036 0.000 1.232 313 D CA -0.549 53.422 54.000 -0.049 0.000 1.059 313 D CB 0.702 41.473 40.800 -0.048 0.000 1.104 313 D HN 0.348 nan 8.370 nan 0.000 0.566 314 L N -0.689 120.516 121.223 -0.029 0.000 2.456 314 L HA -0.040 4.319 4.340 0.033 0.000 0.224 314 L C 0.806 177.683 176.870 0.012 0.000 1.148 314 L CA 0.856 55.686 54.840 -0.017 0.000 0.825 314 L CB -0.374 41.683 42.059 -0.003 0.000 0.937 314 L HN 0.338 nan 8.230 nan 0.000 0.450 315 D N 0.023 120.427 120.400 0.006 0.000 2.339 315 D HA 0.085 4.745 4.640 0.033 0.000 0.217 315 D C 1.598 177.902 176.300 0.007 0.000 1.050 315 D CA 0.940 54.948 54.000 0.014 0.000 0.856 315 D CB 0.757 41.561 40.800 0.008 0.000 0.922 315 D HN 0.343 nan 8.370 nan 0.000 0.518 316 G N 1.134 109.932 108.800 -0.004 0.000 2.141 316 G HA2 -0.230 3.750 3.960 0.033 0.000 0.242 316 G HA3 -0.230 3.750 3.960 0.033 0.000 0.242 316 G C 0.097 174.988 174.900 -0.015 0.000 0.982 316 G CA -0.435 44.660 45.100 -0.008 0.000 0.662 316 G HN 0.186 nan 8.290 nan 0.000 0.527 317 N N 1.052 119.741 118.700 -0.020 0.000 2.456 317 N HA 0.534 5.294 4.740 0.033 0.000 0.296 317 N C -2.817 172.673 175.510 -0.034 0.000 1.102 317 N CA -1.542 51.494 53.050 -0.024 0.000 0.924 317 N CB 1.646 40.119 38.487 -0.023 0.000 1.186 317 N HN -0.015 nan 8.380 nan 0.000 0.492 318 P HA 0.009 nan 4.420 nan 0.000 0.266 318 P C -0.254 177.010 177.300 -0.059 0.000 1.195 318 P CA 0.079 63.153 63.100 -0.043 0.000 0.768 318 P CB 0.544 32.222 31.700 -0.037 0.000 0.838 319 Q N 3.666 123.417 119.800 -0.082 0.000 2.304 319 Q HA 0.234 4.593 4.340 0.033 0.000 0.260 319 Q C -2.039 173.899 176.000 -0.104 0.000 0.965 319 Q CA -1.501 54.235 55.803 -0.111 0.000 0.898 319 Q CB -0.100 28.534 28.738 -0.175 0.000 1.196 319 Q HN 0.337 nan 8.270 nan 0.000 0.402 320 P HA 0.029 nan 4.420 nan 0.000 0.268 320 P C -0.732 176.511 177.300 -0.094 0.000 1.205 320 P CA -0.115 62.938 63.100 -0.079 0.000 0.771 320 P CB 0.586 32.245 31.700 -0.069 0.000 0.858 321 V N 5.133 125.001 119.914 -0.077 0.000 2.432 321 V HA 0.118 4.257 4.120 0.033 0.000 0.271 321 V C 0.466 176.520 176.094 -0.065 0.000 1.046 321 V CA -0.440 61.814 62.300 -0.077 0.000 0.945 321 V CB 0.502 32.292 31.823 -0.055 0.000 0.992 321 V HN 0.366 nan 8.190 nan 0.000 0.471 322 I N 6.525 127.051 120.570 -0.074 0.000 2.379 322 I HA 0.231 4.421 4.170 0.033 0.000 0.290 322 I C 0.475 176.566 176.117 -0.043 0.000 1.063 322 I CA 0.257 61.520 61.300 -0.061 0.000 1.351 322 I CB 0.738 38.696 38.000 -0.071 0.000 1.410 322 I HN 0.260 nan 8.210 nan 0.000 0.505 323 V N 0.000 119.894 119.914 -0.033 0.000 2.409 323 V HA 0.000 4.140 4.120 0.033 0.000 0.244 323 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 323 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556