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 2vhi_1_C DATA FIRST_RESID 6 DATA SEQUENCE LKNLNDCLEK HLPPDELKEV KRILYGVEED QTLELPTSAK DIAEQNGFDI DATA SEQUENCE KGYRFTAREE QTRKRRIVRV GAIQNSIVIP TTAPIEKQRE AIWNKVKTMI DATA SEQUENCE KAAAEAGCNI VCTQEAWTMP FAFCTREKFP WCEFAEEAEN GPTTKMLAEL DATA SEQUENCE AKAYNMVIIH SILERDMEHG ETIWNTAVVI SNSGRYLGKH RKNHIPRVGD DATA SEQUENCE FNESTYYMEG NTGHPVFETE FGKLAVNICY GRHHPQNWMM FGLNGAEIVF DATA SEQUENCE NPSATIGRLS EPLWSIEARN AAIANSYFTV PINRVGTEQF PNEYTSGDGN DATA SEQUENCE KAHKEFGPFY GSSYVAAPDG SRTPSLSRDK DGLLVVELDL NLCRQVKDFW DATA SEQUENCE GFRMTQRVPL YAESFKKASE HGFKPQIIKE T 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.901 176.870 0.052 0.000 1.165 6 L CA 0.000 54.867 54.840 0.044 0.000 0.813 6 L CB 0.000 42.084 42.059 0.041 0.000 0.961 7 K N -0.044 120.392 120.400 0.059 0.000 2.418 7 K HA 0.368 4.686 4.320 -0.003 0.000 0.208 7 K C -0.404 176.244 176.600 0.080 0.000 1.261 7 K CA 0.074 56.401 56.287 0.067 0.000 0.874 7 K CB 0.652 33.188 32.500 0.060 0.000 1.451 7 K HN 0.481 nan 8.250 nan 0.000 0.466 8 N N 1.253 120.002 118.700 0.082 0.000 2.594 8 N HA 0.083 4.821 4.740 -0.003 0.000 0.280 8 N C 0.168 175.739 175.510 0.102 0.000 1.156 8 N CA -0.133 52.977 53.050 0.099 0.000 0.831 8 N CB 1.183 39.733 38.487 0.106 0.000 1.379 8 N HN 0.036 nan 8.380 nan 0.000 0.536 9 L N 3.795 125.083 121.223 0.108 0.000 2.113 9 L HA -0.267 4.071 4.340 -0.003 0.000 0.221 9 L C 1.662 178.617 176.870 0.142 0.000 1.084 9 L CA 2.158 57.065 54.840 0.112 0.000 0.787 9 L CB -0.597 41.523 42.059 0.102 0.000 0.893 9 L HN 0.681 nan 8.230 nan 0.000 0.440 10 N N -0.334 118.469 118.700 0.171 0.000 2.069 10 N HA -0.211 4.527 4.740 -0.003 0.000 0.191 10 N C 1.514 177.079 175.510 0.091 0.000 1.031 10 N CA 1.941 55.083 53.050 0.152 0.000 0.852 10 N CB -0.351 38.167 38.487 0.051 0.000 1.018 10 N HN 0.517 nan 8.380 nan 0.000 0.423 11 D N -0.425 120.020 120.400 0.074 0.000 2.144 11 D HA -0.130 4.509 4.640 -0.003 0.000 0.199 11 D C 1.988 178.311 176.300 0.039 0.000 0.984 11 D CA 0.608 54.636 54.000 0.047 0.000 0.834 11 D CB -0.879 39.946 40.800 0.043 0.000 0.955 11 D HN 0.334 nan 8.370 nan 0.000 0.465 12 C N 0.376 119.720 119.300 0.072 0.000 2.429 12 C HA -0.054 4.404 4.460 -0.003 0.000 0.277 12 C C 2.780 177.858 174.990 0.147 0.000 1.262 12 C CA 0.368 59.453 59.018 0.111 0.000 1.733 12 C CB -1.165 26.654 27.740 0.132 0.000 2.010 12 C HN 0.282 nan 8.230 nan 0.000 0.483 13 L N 0.879 122.176 121.223 0.124 0.000 2.156 13 L HA -0.074 4.265 4.340 -0.003 0.000 0.208 13 L C 2.665 179.591 176.870 0.092 0.000 1.095 13 L CA 1.841 56.755 54.840 0.123 0.000 0.770 13 L CB -0.647 41.488 42.059 0.127 0.000 0.914 13 L HN 0.563 nan 8.230 nan 0.000 0.439 14 E N 0.288 120.523 120.200 0.057 0.000 2.442 14 E HA -0.190 4.159 4.350 -0.003 0.000 0.195 14 E C 1.761 178.349 176.600 -0.019 0.000 1.030 14 E CA 0.333 56.748 56.400 0.026 0.000 0.869 14 E CB 0.005 29.716 29.700 0.019 0.000 0.857 14 E HN 0.331 nan 8.360 nan 0.000 0.505 15 K N 0.028 120.383 120.400 -0.075 0.000 2.387 15 K HA 0.065 4.383 4.320 -0.003 0.000 0.198 15 K C 0.303 176.672 176.600 -0.385 0.000 1.022 15 K CA 0.235 56.385 56.287 -0.228 0.000 1.128 15 K CB 0.214 32.535 32.500 -0.298 0.000 0.853 15 K HN 0.206 nan 8.250 nan 0.000 0.523 16 H N -1.665 117.417 119.070 0.021 0.000 3.787 16 H HA 0.254 4.808 4.556 -0.003 0.000 0.262 16 H C -1.244 174.094 175.328 0.016 0.000 1.181 16 H CA -0.422 55.637 56.048 0.017 0.000 1.159 16 H CB 1.059 30.831 29.762 0.017 0.000 1.563 16 H HN -0.056 nan 8.280 nan 0.000 0.699 17 L N 2.187 123.478 121.223 0.114 0.000 2.356 17 L HA 0.414 4.752 4.340 -0.003 0.000 0.277 17 L C -2.327 174.572 176.870 0.048 0.000 0.996 17 L CA -1.977 52.909 54.840 0.076 0.000 0.822 17 L CB 1.571 43.672 42.059 0.070 0.000 1.256 17 L HN -0.115 nan 8.230 nan 0.000 0.413 18 P HA -0.032 nan 4.420 nan 0.000 0.263 18 P C -2.078 175.238 177.300 0.027 0.000 1.168 18 P CA -0.647 62.470 63.100 0.028 0.000 0.759 18 P CB 0.090 31.805 31.700 0.025 0.000 0.782 19 P HA -0.197 nan 4.420 nan 0.000 0.218 19 P C 0.990 178.303 177.300 0.022 0.000 1.148 19 P CA 1.504 64.616 63.100 0.020 0.000 0.822 19 P CB -0.080 31.628 31.700 0.015 0.000 0.784 20 D N -0.263 120.149 120.400 0.020 0.000 2.277 20 D HA -0.140 4.498 4.640 -0.003 0.000 0.208 20 D C 1.443 177.756 176.300 0.022 0.000 0.962 20 D CA 1.091 55.103 54.000 0.019 0.000 0.865 20 D CB -0.689 40.120 40.800 0.016 0.000 0.939 20 D HN 0.239 nan 8.370 nan 0.000 0.510 21 E N -0.002 120.213 120.200 0.024 0.000 2.122 21 E HA -0.015 4.334 4.350 -0.003 0.000 0.190 21 E C 2.195 178.814 176.600 0.032 0.000 0.977 21 E CA 0.066 56.481 56.400 0.025 0.000 0.820 21 E CB -0.161 29.553 29.700 0.024 0.000 0.770 21 E HN 0.181 nan 8.360 nan 0.000 0.462 22 L N 2.387 123.633 121.223 0.038 0.000 2.043 22 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 22 L C 2.291 179.192 176.870 0.052 0.000 1.075 22 L CA 1.965 56.834 54.840 0.048 0.000 0.752 22 L CB -0.312 41.774 42.059 0.044 0.000 0.891 22 L HN -0.077 nan 8.230 nan 0.000 0.432 23 K N -0.963 119.462 120.400 0.041 0.000 2.103 23 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 23 K C 1.938 178.564 176.600 0.044 0.000 1.048 23 K CA 1.684 57.995 56.287 0.040 0.000 0.930 23 K CB 0.006 32.524 32.500 0.030 0.000 0.716 23 K HN 0.453 nan 8.250 nan 0.000 0.444 24 E N -0.178 120.044 120.200 0.037 0.000 2.122 24 E HA -0.077 4.271 4.350 -0.003 0.000 0.190 24 E C 2.097 178.716 176.600 0.032 0.000 0.977 24 E CA 0.680 57.099 56.400 0.032 0.000 0.820 24 E CB 0.001 29.715 29.700 0.022 0.000 0.770 24 E HN 0.104 nan 8.360 nan 0.000 0.462 25 V N 2.014 121.949 119.914 0.035 0.000 2.427 25 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 25 V C 2.214 178.335 176.094 0.045 0.000 1.051 25 V CA 1.637 63.953 62.300 0.027 0.000 1.048 25 V CB -0.345 31.497 31.823 0.032 0.000 0.666 25 V HN 0.195 nan 8.190 nan 0.000 0.456 26 K N -0.418 120.045 120.400 0.105 0.000 2.148 26 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 26 K C 2.387 179.085 176.600 0.164 0.000 1.050 26 K CA 0.951 57.369 56.287 0.218 0.000 0.942 26 K CB -0.190 32.434 32.500 0.207 0.000 0.724 26 K HN 0.285 nan 8.250 nan 0.000 0.446 27 R N 1.236 121.791 120.500 0.090 0.000 2.096 27 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 27 R C 2.401 178.726 176.300 0.042 0.000 1.127 27 R CA 1.478 57.619 56.100 0.069 0.000 0.968 27 R CB -0.157 30.173 30.300 0.050 0.000 0.861 27 R HN 0.335 nan 8.270 nan 0.000 0.440 28 I N -2.482 118.094 120.570 0.010 0.000 2.703 28 I HA -0.068 4.100 4.170 -0.003 0.000 0.259 28 I C 1.579 177.646 176.117 -0.083 0.000 1.151 28 I CA 0.841 62.125 61.300 -0.026 0.000 1.470 28 I CB -0.044 37.939 38.000 -0.029 0.000 1.112 28 I HN 0.021 nan 8.210 nan 0.000 0.437 29 L N -0.162 120.975 121.223 -0.143 0.000 2.084 29 L HA 0.084 4.422 4.340 -0.003 0.000 0.202 29 L C 1.165 177.773 176.870 -0.436 0.000 1.074 29 L CA 0.921 55.556 54.840 -0.341 0.000 0.757 29 L CB -0.629 41.128 42.059 -0.503 0.000 0.918 29 L HN 0.193 nan 8.230 nan 0.000 0.444 30 Y N -0.896 119.374 120.300 -0.051 0.000 2.453 30 Y HA 0.322 4.870 4.550 -0.003 0.000 0.344 30 Y C 1.565 177.456 175.900 -0.015 0.000 1.323 30 Y CA -0.265 57.805 58.100 -0.050 0.000 1.526 30 Y CB 0.130 38.562 38.460 -0.048 0.000 1.603 30 Y HN -0.177 nan 8.280 nan 0.000 0.563 31 G N -0.691 108.231 108.800 0.203 0.000 2.683 31 G HA2 0.249 4.207 3.960 -0.003 0.000 0.213 31 G HA3 0.249 4.207 3.960 -0.003 0.000 0.213 31 G C -0.059 174.917 174.900 0.126 0.000 1.142 31 G CA 0.661 45.841 45.100 0.134 0.000 0.793 31 G HN 0.352 nan 8.290 nan 0.000 0.534 32 V N -2.484 117.511 119.914 0.135 0.000 3.181 32 V HA 0.592 4.710 4.120 -0.003 0.000 0.314 32 V C 1.093 177.238 176.094 0.086 0.000 1.173 32 V CA -0.334 62.025 62.300 0.098 0.000 1.052 32 V CB 1.801 33.676 31.823 0.088 0.000 1.123 32 V HN 0.106 nan 8.190 nan 0.000 0.454 33 E N 0.919 121.155 120.200 0.061 0.000 2.140 33 E HA 0.030 4.379 4.350 -0.003 0.000 0.191 33 E C 0.199 176.823 176.600 0.040 0.000 0.973 33 E CA 1.131 57.562 56.400 0.051 0.000 0.829 33 E CB -0.027 29.696 29.700 0.039 0.000 0.781 33 E HN 0.997 nan 8.360 nan 0.000 0.466 34 E N 0.896 121.111 120.200 0.026 0.000 2.366 34 E HA 0.288 4.636 4.350 -0.003 0.000 0.278 34 E C -1.275 175.321 176.600 -0.007 0.000 0.923 34 E CA -0.903 55.502 56.400 0.007 0.000 0.761 34 E CB 0.665 30.372 29.700 0.011 0.000 1.231 34 E HN -0.218 nan 8.360 nan 0.000 0.443 35 D N 2.238 122.616 120.400 -0.037 0.000 2.583 35 D HA -0.085 4.553 4.640 -0.003 0.000 0.232 35 D C -0.304 176.013 176.300 0.029 0.000 1.128 35 D CA 0.684 54.660 54.000 -0.041 0.000 0.859 35 D CB 0.532 41.342 40.800 0.017 0.000 1.169 35 D HN 0.440 nan 8.370 nan 0.000 0.481 36 Q N 1.639 121.457 119.800 0.030 0.000 2.678 36 Q HA 0.120 4.458 4.340 -0.003 0.000 0.222 36 Q C -0.099 175.964 176.000 0.105 0.000 1.281 36 Q CA -0.244 55.586 55.803 0.044 0.000 0.994 36 Q CB 0.242 28.991 28.738 0.019 0.000 1.452 36 Q HN 0.379 nan 8.270 nan 0.000 0.570 37 T N 0.952 115.560 114.554 0.090 0.000 2.903 37 T HA 0.206 4.554 4.350 -0.003 0.000 0.314 37 T C 0.058 174.714 174.700 -0.073 0.000 1.078 37 T CA -0.275 61.825 62.100 -0.000 0.000 1.114 37 T CB 0.916 69.753 68.868 -0.051 0.000 0.987 37 T HN 0.406 nan 8.240 nan 0.000 0.548 38 L N 1.504 122.624 121.223 -0.172 0.000 2.341 38 L HA 0.465 4.804 4.340 -0.003 0.000 0.278 38 L C -0.203 176.580 176.870 -0.145 0.000 1.005 38 L CA -0.984 53.775 54.840 -0.135 0.000 0.818 38 L CB 1.949 43.926 42.059 -0.137 0.000 1.259 38 L HN 0.630 nan 8.230 nan 0.000 0.418 39 E N 3.814 123.954 120.200 -0.099 0.000 2.257 39 E HA 0.343 4.691 4.350 -0.003 0.000 0.278 39 E C -1.295 175.253 176.600 -0.088 0.000 1.049 39 E CA -0.014 56.332 56.400 -0.090 0.000 0.876 39 E CB 0.747 30.409 29.700 -0.064 0.000 1.035 39 E HN 0.376 nan 8.360 nan 0.000 0.419 40 L N 6.673 127.839 121.223 -0.095 0.000 2.322 40 L HA 0.476 4.814 4.340 -0.003 0.000 0.279 40 L C -1.933 174.895 176.870 -0.071 0.000 1.036 40 L CA -2.259 52.529 54.840 -0.088 0.000 0.807 40 L CB 1.191 43.188 42.059 -0.103 0.000 1.226 40 L HN 0.526 nan 8.230 nan 0.000 0.433 41 P HA -0.115 nan 4.420 nan 0.000 0.263 41 P C 0.774 178.042 177.300 -0.053 0.000 1.162 41 P CA 0.417 63.487 63.100 -0.050 0.000 0.758 41 P CB 0.562 32.234 31.700 -0.046 0.000 0.773 42 T N 1.190 115.717 114.554 -0.045 0.000 2.788 42 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 42 T C 1.786 176.459 174.700 -0.045 0.000 1.044 42 T CA 1.990 64.063 62.100 -0.045 0.000 1.139 42 T CB -0.472 68.374 68.868 -0.037 0.000 0.867 42 T HN 0.529 nan 8.240 nan 0.000 0.454 43 S N 0.871 116.548 115.700 -0.037 0.000 2.402 43 S HA 0.127 4.595 4.470 -0.003 0.000 0.229 43 S C 2.386 176.962 174.600 -0.040 0.000 1.021 43 S CA 0.967 59.148 58.200 -0.032 0.000 0.974 43 S CB -0.658 62.530 63.200 -0.020 0.000 0.800 43 S HN 0.603 nan 8.310 nan 0.000 0.484 44 A N 2.671 125.462 122.820 -0.049 0.000 1.855 44 A HA 0.013 4.331 4.320 -0.003 0.000 0.215 44 A C 2.244 179.774 177.584 -0.090 0.000 1.191 44 A CA 1.308 53.311 52.037 -0.057 0.000 0.613 44 A CB -0.605 18.360 19.000 -0.059 0.000 0.829 44 A HN 0.499 nan 8.150 nan 0.000 0.442 45 K N -0.174 120.166 120.400 -0.101 0.000 2.160 45 K HA -0.186 4.133 4.320 -0.003 0.000 0.206 45 K C 1.401 177.917 176.600 -0.141 0.000 1.047 45 K CA 1.531 57.739 56.287 -0.132 0.000 0.930 45 K CB -0.279 32.157 32.500 -0.106 0.000 0.720 45 K HN 0.530 nan 8.250 nan 0.000 0.450 46 D N 0.797 121.138 120.400 -0.099 0.000 2.103 46 D HA -0.076 4.563 4.640 -0.003 0.000 0.199 46 D C 2.037 178.285 176.300 -0.087 0.000 0.978 46 D CA 0.891 54.842 54.000 -0.082 0.000 0.829 46 D CB -0.072 40.698 40.800 -0.050 0.000 0.981 46 D HN 0.146 nan 8.370 nan 0.000 0.464 47 I N 1.762 122.290 120.570 -0.070 0.000 2.151 47 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 47 I C 2.653 178.692 176.117 -0.131 0.000 1.080 47 I CA 1.312 62.591 61.300 -0.034 0.000 1.339 47 I CB -0.240 37.775 38.000 0.025 0.000 1.039 47 I HN -0.075 nan 8.210 nan 0.000 0.409 48 A N -0.000 122.589 122.820 -0.384 0.000 1.877 48 A HA -0.273 4.045 4.320 -0.003 0.000 0.216 48 A C 2.302 179.542 177.584 -0.574 0.000 1.186 48 A CA 2.020 53.448 52.037 -1.015 0.000 0.620 48 A CB -0.675 17.707 19.000 -1.030 0.000 0.822 48 A HN 0.488 nan 8.150 nan 0.000 0.443 49 E N -0.482 119.535 120.200 -0.304 0.000 2.051 49 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 49 E C 2.264 178.802 176.600 -0.103 0.000 0.991 49 E CA 1.506 57.802 56.400 -0.174 0.000 0.799 49 E CB -0.153 29.476 29.700 -0.118 0.000 0.748 49 E HN 0.746 nan 8.360 nan 0.000 0.449 50 Q N -0.053 119.703 119.800 -0.074 0.000 2.050 50 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 50 Q C 1.857 177.870 176.000 0.020 0.000 0.980 50 Q CA 1.125 56.917 55.803 -0.018 0.000 0.840 50 Q CB -0.046 28.690 28.738 -0.004 0.000 0.898 50 Q HN 0.250 nan 8.270 nan 0.000 0.424 51 N N -0.632 118.099 118.700 0.052 0.000 2.461 51 N HA -0.016 4.722 4.740 -0.003 0.000 0.188 51 N C 0.343 175.964 175.510 0.185 0.000 1.134 51 N CA 0.919 54.064 53.050 0.158 0.000 0.878 51 N CB 0.703 39.375 38.487 0.308 0.000 0.972 51 N HN 0.389 nan 8.380 nan 0.000 0.456 52 G N 1.380 110.224 108.800 0.074 0.000 2.225 52 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.264 52 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.264 52 G C -0.253 174.739 174.900 0.152 0.000 1.060 52 G CA 0.413 45.555 45.100 0.070 0.000 0.833 52 G HN 0.435 nan 8.290 nan 0.000 0.498 53 F N -1.101 118.858 119.950 0.015 0.000 2.563 53 F HA 0.756 5.281 4.527 -0.003 0.000 0.316 53 F C -0.242 175.565 175.800 0.012 0.000 1.076 53 F CA -2.262 55.748 58.000 0.018 0.000 0.921 53 F CB 1.252 40.265 39.000 0.021 0.000 1.209 53 F HN -0.058 nan 8.300 nan 0.000 0.462 54 D N 2.810 123.288 120.400 0.130 0.000 2.488 54 D HA 0.197 4.835 4.640 -0.003 0.000 0.238 54 D C -0.635 175.689 176.300 0.041 0.000 1.138 54 D CA 0.886 54.915 54.000 0.047 0.000 0.873 54 D CB 1.470 42.341 40.800 0.118 0.000 1.183 54 D HN 0.746 nan 8.370 nan 0.000 0.458 55 I N 1.754 122.280 120.570 -0.072 0.000 2.468 55 I HA 0.222 4.390 4.170 -0.003 0.000 0.285 55 I C -0.964 175.111 176.117 -0.069 0.000 1.039 55 I CA -0.559 60.715 61.300 -0.043 0.000 1.074 55 I CB 0.763 38.697 38.000 -0.110 0.000 1.228 55 I HN 0.012 nan 8.210 nan 0.000 0.436 56 K N 5.198 125.565 120.400 -0.054 0.000 2.378 56 K HA 0.688 5.007 4.320 -0.003 0.000 0.252 56 K C -0.639 175.789 176.600 -0.286 0.000 0.931 56 K CA -0.899 55.281 56.287 -0.178 0.000 0.794 56 K CB 2.296 34.743 32.500 -0.088 0.000 1.181 56 K HN 0.704 nan 8.250 nan 0.000 0.425 57 G N 2.211 110.700 108.800 -0.520 0.000 2.470 57 G HA2 0.621 4.579 3.960 -0.003 0.000 0.320 57 G HA3 0.621 4.579 3.960 -0.003 0.000 0.320 57 G C -1.490 172.961 174.900 -0.749 0.000 1.245 57 G CA -0.268 44.561 45.100 -0.451 0.000 0.935 57 G HN 0.447 nan 8.290 nan 0.000 0.476 58 Y N 0.038 120.262 120.300 -0.126 0.000 2.609 58 Y HA 0.699 5.247 4.550 -0.003 0.000 0.342 58 Y C 0.229 175.970 175.900 -0.264 0.000 1.058 58 Y CA -1.181 56.795 58.100 -0.206 0.000 1.055 58 Y CB 2.772 41.073 38.460 -0.264 0.000 1.292 58 Y HN 0.532 nan 8.280 nan 0.000 0.476 59 R N 1.652 122.069 120.500 -0.139 0.000 2.538 59 R HA 0.555 4.893 4.340 -0.003 0.000 0.292 59 R C -2.210 173.957 176.300 -0.223 0.000 1.008 59 R CA -0.447 55.560 56.100 -0.155 0.000 0.896 59 R CB 1.094 31.365 30.300 -0.049 0.000 1.187 59 R HN 0.664 nan 8.270 nan 0.000 0.440 60 F N 1.129 121.145 119.950 0.109 0.000 2.458 60 F HA 0.454 4.979 4.527 -0.004 0.000 0.330 60 F C 0.779 176.645 175.800 0.110 0.000 1.082 60 F CA -0.709 57.379 58.000 0.147 0.000 0.995 60 F CB 2.467 41.636 39.000 0.282 0.000 1.170 60 F HN 0.345 nan 8.300 nan 0.000 0.478 61 T N 1.152 115.901 114.554 0.325 0.000 2.916 61 T HA 0.843 5.192 4.350 -0.003 0.000 0.292 61 T C -1.089 173.705 174.700 0.156 0.000 1.064 61 T CA -0.469 61.741 62.100 0.182 0.000 1.011 61 T CB 1.481 70.418 68.868 0.116 0.000 1.152 61 T HN 0.785 nan 8.240 nan 0.000 0.510 62 A N 2.079 124.961 122.820 0.103 0.000 2.387 62 A HA 0.888 5.207 4.320 -0.003 0.000 0.298 62 A C -0.509 177.089 177.584 0.023 0.000 1.165 62 A CA -1.072 51.004 52.037 0.064 0.000 0.814 62 A CB 1.136 20.182 19.000 0.076 0.000 1.357 62 A HN 0.982 nan 8.150 nan 0.000 0.443 63 R N 0.778 121.272 120.500 -0.010 0.000 2.531 63 R HA 0.469 4.807 4.340 -0.003 0.000 0.273 63 R C -0.337 175.956 176.300 -0.012 0.000 1.070 63 R CA -0.602 55.483 56.100 -0.026 0.000 1.112 63 R CB 0.623 30.885 30.300 -0.063 0.000 1.049 63 R HN 0.569 nan 8.270 nan 0.000 0.508 64 E N 1.898 122.091 120.200 -0.013 0.000 2.324 64 E HA -0.013 4.335 4.350 -0.003 0.000 0.271 64 E C -0.594 176.001 176.600 -0.009 0.000 1.028 64 E CA 0.269 56.666 56.400 -0.006 0.000 0.890 64 E CB 0.743 30.439 29.700 -0.007 0.000 1.004 64 E HN 0.495 nan 8.360 nan 0.000 0.431 65 E N 2.590 122.789 120.200 -0.002 0.000 2.212 65 E HA 0.138 4.487 4.350 -0.003 0.000 0.270 65 E C 0.602 177.201 176.600 -0.001 0.000 0.956 65 E CA -0.515 55.883 56.400 -0.003 0.000 0.825 65 E CB 1.515 31.217 29.700 0.003 0.000 1.167 65 E HN 0.447 nan 8.360 nan 0.000 0.400 66 Q N 0.093 119.891 119.800 -0.003 0.000 2.096 66 Q HA -0.073 4.265 4.340 -0.003 0.000 0.197 66 Q C 1.611 177.611 176.000 0.001 0.000 0.964 66 Q CA 1.602 57.404 55.803 -0.002 0.000 0.838 66 Q CB 0.211 28.947 28.738 -0.004 0.000 0.906 66 Q HN 0.613 nan 8.270 nan 0.000 0.444 67 T N -2.484 112.071 114.554 0.003 0.000 3.105 67 T HA 0.294 4.643 4.350 -0.003 0.000 0.253 67 T C 0.349 175.054 174.700 0.008 0.000 1.047 67 T CA -0.270 61.833 62.100 0.005 0.000 0.944 67 T CB 0.359 69.230 68.868 0.005 0.000 1.016 67 T HN -0.072 nan 8.240 nan 0.000 0.544 68 R N 1.206 121.712 120.500 0.010 0.000 2.533 68 R HA 0.400 4.739 4.340 -0.003 0.000 0.288 68 R C -1.098 175.212 176.300 0.016 0.000 1.039 68 R CA -0.723 55.386 56.100 0.014 0.000 0.909 68 R CB 1.612 31.923 30.300 0.019 0.000 1.195 68 R HN 0.264 nan 8.270 nan 0.000 0.438 69 K N 3.296 123.707 120.400 0.017 0.000 2.258 69 K HA 0.236 4.554 4.320 -0.003 0.000 0.264 69 K C -0.335 176.280 176.600 0.026 0.000 1.007 69 K CA -0.518 55.780 56.287 0.019 0.000 0.941 69 K CB 0.709 33.220 32.500 0.018 0.000 0.966 69 K HN 0.393 nan 8.250 nan 0.000 0.480 70 R N 1.985 122.500 120.500 0.026 0.000 2.502 70 R HA -0.026 4.312 4.340 -0.003 0.000 0.292 70 R C -0.137 176.187 176.300 0.040 0.000 0.998 70 R CA 0.172 56.292 56.100 0.034 0.000 1.056 70 R CB -0.019 30.300 30.300 0.031 0.000 0.939 70 R HN 0.418 nan 8.270 nan 0.000 0.411 71 R N 3.043 123.572 120.500 0.048 0.000 3.436 71 R HA 0.253 4.591 4.340 -0.003 0.000 0.247 71 R C -0.155 176.177 176.300 0.054 0.000 1.434 71 R CA -0.119 56.014 56.100 0.055 0.000 1.543 71 R CB 0.260 30.596 30.300 0.060 0.000 1.289 71 R HN 0.507 nan 8.270 nan 0.000 0.664 72 I N 1.988 122.588 120.570 0.050 0.000 2.416 72 I HA 0.151 4.320 4.170 -0.003 0.000 0.288 72 I C -0.166 175.973 176.117 0.037 0.000 1.051 72 I CA -0.205 61.115 61.300 0.034 0.000 1.375 72 I CB 1.131 39.147 38.000 0.027 0.000 1.407 72 I HN 0.093 nan 8.210 nan 0.000 0.516 73 V N 7.002 126.917 119.914 0.001 0.000 2.925 73 V HA 0.472 4.590 4.120 -0.003 0.000 0.311 73 V C -0.425 175.624 176.094 -0.074 0.000 1.104 73 V CA -0.814 61.475 62.300 -0.018 0.000 0.954 73 V CB 2.606 34.444 31.823 0.025 0.000 1.022 73 V HN 0.634 nan 8.190 nan 0.000 0.427 74 R N 1.663 122.093 120.500 -0.116 0.000 2.437 74 R HA 0.784 5.122 4.340 -0.003 0.000 0.310 74 R C -1.087 175.153 176.300 -0.099 0.000 0.955 74 R CA -0.398 55.639 56.100 -0.104 0.000 0.851 74 R CB 1.892 32.125 30.300 -0.112 0.000 1.161 74 R HN 0.677 nan 8.270 nan 0.000 0.446 75 V N 0.385 120.279 119.914 -0.033 0.000 2.667 75 V HA 0.866 4.984 4.120 -0.003 0.000 0.308 75 V C 0.156 176.276 176.094 0.043 0.000 1.048 75 V CA -0.943 61.382 62.300 0.041 0.000 0.928 75 V CB 1.933 33.855 31.823 0.165 0.000 1.004 75 V HN 0.793 nan 8.190 nan 0.000 0.444 76 G N 1.982 110.802 108.800 0.034 0.000 2.605 76 G HA2 0.690 4.649 3.960 -0.003 0.000 0.304 76 G HA3 0.690 4.649 3.960 -0.003 0.000 0.304 76 G C -0.314 174.609 174.900 0.039 0.000 1.333 76 G CA -0.184 44.926 45.100 0.016 0.000 0.973 76 G HN 1.394 nan 8.290 nan 0.000 0.507 77 A N 3.451 126.326 122.820 0.092 0.000 2.274 77 A HA 0.743 5.061 4.320 -0.003 0.000 0.309 77 A C 0.053 177.669 177.584 0.052 0.000 1.226 77 A CA -0.523 51.575 52.037 0.102 0.000 0.853 77 A CB 0.268 19.369 19.000 0.168 0.000 1.146 77 A HN 0.709 nan 8.150 nan 0.000 0.518 78 I N 2.901 123.467 120.570 -0.007 0.000 2.355 78 I HA 0.301 4.469 4.170 -0.003 0.000 0.288 78 I C 0.026 176.137 176.117 -0.010 0.000 0.999 78 I CA -0.544 60.732 61.300 -0.039 0.000 1.163 78 I CB 1.444 39.364 38.000 -0.135 0.000 1.316 78 I HN 0.837 nan 8.210 nan 0.000 0.454 79 Q N 7.016 126.831 119.800 0.024 0.000 2.282 79 Q HA 0.591 4.929 4.340 -0.003 0.000 0.260 79 Q C -1.317 174.689 176.000 0.009 0.000 0.964 79 Q CA -0.807 55.016 55.803 0.034 0.000 0.880 79 Q CB 2.278 31.058 28.738 0.070 0.000 1.286 79 Q HN 0.790 nan 8.270 nan 0.000 0.445 80 N N 0.508 119.212 118.700 0.005 0.000 2.853 80 N HA 0.384 5.122 4.740 -0.003 0.000 0.258 80 N C -1.348 174.149 175.510 -0.021 0.000 1.444 80 N CA -0.678 52.371 53.050 -0.001 0.000 0.837 80 N CB 1.882 40.374 38.487 0.009 0.000 1.489 80 N HN 0.712 nan 8.380 nan 0.000 0.529 81 S N -0.285 115.403 115.700 -0.019 0.000 2.621 81 S HA 0.579 5.048 4.470 -0.003 0.000 0.302 81 S C 0.688 175.261 174.600 -0.045 0.000 1.093 81 S CA -0.970 57.200 58.200 -0.050 0.000 1.017 81 S CB 0.960 64.144 63.200 -0.026 0.000 1.077 81 S HN 0.672 nan 8.310 nan 0.000 0.517 82 I N -0.635 119.886 120.570 -0.081 0.000 3.112 82 I HA 0.311 4.480 4.170 -0.003 0.000 0.284 82 I C 0.202 176.290 176.117 -0.049 0.000 1.227 82 I CA -0.440 60.814 61.300 -0.078 0.000 1.369 82 I CB 0.286 38.215 38.000 -0.120 0.000 1.376 82 I HN 0.391 nan 8.210 nan 0.000 0.608 83 V N 4.233 124.123 119.914 -0.039 0.000 3.159 83 V HA 0.269 4.387 4.120 -0.003 0.000 0.234 83 V C 0.503 176.588 176.094 -0.015 0.000 1.313 83 V CA 0.540 62.830 62.300 -0.017 0.000 1.271 83 V CB 0.600 32.421 31.823 -0.005 0.000 1.053 83 V HN 0.786 nan 8.190 nan 0.000 0.476 84 I N -0.841 119.716 120.570 -0.022 0.000 2.603 84 I HA 0.650 4.818 4.170 -0.003 0.000 0.300 84 I C -2.598 173.507 176.117 -0.021 0.000 1.017 84 I CA -2.582 58.709 61.300 -0.016 0.000 1.098 84 I CB 1.699 39.691 38.000 -0.013 0.000 1.279 84 I HN -0.026 nan 8.210 nan 0.000 0.437 85 P HA -0.060 nan 4.420 nan 0.000 0.263 85 P C 1.005 178.303 177.300 -0.003 0.000 1.168 85 P CA 0.254 63.340 63.100 -0.023 0.000 0.759 85 P CB 0.391 32.086 31.700 -0.008 0.000 0.782 86 T N -1.298 113.241 114.554 -0.024 0.000 2.869 86 T HA -0.140 4.208 4.350 -0.003 0.000 0.270 86 T C 0.905 175.716 174.700 0.184 0.000 1.082 86 T CA 1.463 63.617 62.100 0.090 0.000 1.123 86 T CB -1.209 67.625 68.868 -0.058 0.000 0.856 86 T HN 0.569 nan 8.240 nan 0.000 0.499 87 T N -0.174 114.433 114.554 0.088 0.000 3.477 87 T HA 0.748 5.096 4.350 -0.003 0.000 0.347 87 T C -0.317 174.387 174.700 0.007 0.000 1.567 87 T CA -0.377 61.751 62.100 0.046 0.000 1.169 87 T CB 0.017 68.911 68.868 0.044 0.000 1.196 87 T HN 0.652 nan 8.240 nan 0.000 0.768 88 A N 3.267 126.082 122.820 -0.009 0.000 2.594 88 A HA 0.750 5.069 4.320 -0.003 0.000 0.296 88 A C -3.123 174.421 177.584 -0.067 0.000 1.061 88 A CA -1.754 50.264 52.037 -0.032 0.000 0.689 88 A CB 0.654 19.644 19.000 -0.017 0.000 1.280 88 A HN 0.423 nan 8.150 nan 0.000 0.406 89 P HA 0.050 nan 4.420 nan 0.000 0.260 89 P C 1.281 178.478 177.300 -0.172 0.000 1.172 89 P CA 0.280 63.296 63.100 -0.139 0.000 0.760 89 P CB 0.087 31.714 31.700 -0.122 0.000 0.773 90 I N 1.187 121.587 120.570 -0.283 0.000 2.315 90 I HA -0.277 3.891 4.170 -0.003 0.000 0.251 90 I C 1.391 177.260 176.117 -0.413 0.000 1.125 90 I CA 1.539 62.554 61.300 -0.476 0.000 1.392 90 I CB -0.640 36.736 38.000 -1.039 0.000 1.065 90 I HN 0.298 nan 8.210 nan 0.000 0.424 91 E N 1.352 121.353 120.200 -0.332 0.000 2.106 91 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 91 E C 2.062 178.507 176.600 -0.259 0.000 0.984 91 E CA 1.104 57.324 56.400 -0.300 0.000 0.806 91 E CB -0.063 29.499 29.700 -0.230 0.000 0.750 91 E HN 0.450 nan 8.360 nan 0.000 0.458 92 K N 1.027 121.320 120.400 -0.178 0.000 2.097 92 K HA -0.119 4.199 4.320 -0.003 0.000 0.205 92 K C 2.154 178.684 176.600 -0.117 0.000 1.050 92 K CA 1.080 57.290 56.287 -0.129 0.000 0.938 92 K CB 0.088 32.536 32.500 -0.086 0.000 0.718 92 K HN 0.072 nan 8.250 nan 0.000 0.442 93 Q N -0.287 119.466 119.800 -0.078 0.000 2.030 93 Q HA -0.227 4.111 4.340 -0.003 0.000 0.204 93 Q C 2.275 178.220 176.000 -0.091 0.000 0.986 93 Q CA 1.821 57.618 55.803 -0.011 0.000 0.843 93 Q CB -0.257 28.587 28.738 0.177 0.000 0.904 93 Q HN 0.264 nan 8.270 nan 0.000 0.420 94 R N 0.961 121.374 120.500 -0.145 0.000 2.105 94 R HA -0.170 4.168 4.340 -0.003 0.000 0.239 94 R C 1.961 177.818 176.300 -0.740 0.000 1.135 94 R CA 1.487 57.322 56.100 -0.441 0.000 0.967 94 R CB -0.014 29.984 30.300 -0.505 0.000 0.861 94 R HN 0.257 nan 8.270 nan 0.000 0.442 95 E N -0.458 119.403 120.200 -0.566 0.000 2.152 95 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 95 E C 1.792 178.361 176.600 -0.052 0.000 0.983 95 E CA 0.885 57.080 56.400 -0.342 0.000 0.818 95 E CB 0.036 29.610 29.700 -0.211 0.000 0.758 95 E HN 0.515 nan 8.360 nan 0.000 0.467 96 A N 1.175 123.953 122.820 -0.070 0.000 1.873 96 A HA -0.162 4.156 4.320 -0.003 0.000 0.215 96 A C 2.110 179.716 177.584 0.037 0.000 1.186 96 A CA 1.042 53.078 52.037 -0.002 0.000 0.616 96 A CB -0.559 18.430 19.000 -0.018 0.000 0.823 96 A HN 0.180 nan 8.150 nan 0.000 0.442 97 I N -2.269 118.296 120.570 -0.008 0.000 2.179 97 I HA -0.285 3.884 4.170 -0.003 0.000 0.242 97 I C 2.456 178.699 176.117 0.210 0.000 1.088 97 I CA 1.132 62.455 61.300 0.039 0.000 1.357 97 I CB -0.501 37.440 38.000 -0.098 0.000 1.051 97 I HN 0.440 nan 8.210 nan 0.000 0.409 98 W N 1.863 123.133 121.300 -0.050 0.000 2.302 98 W HA -0.230 4.428 4.660 -0.003 0.000 0.320 98 W C 2.604 179.182 176.519 0.098 0.000 1.241 98 W CA 1.212 58.586 57.345 0.048 0.000 1.264 98 W CB -1.257 28.202 29.460 -0.001 0.000 1.154 98 W HN 0.211 nan 8.180 nan 0.000 0.483 99 N N -0.161 118.719 118.700 0.299 0.000 2.270 99 N HA -0.114 4.624 4.740 -0.003 0.000 0.181 99 N C 1.659 177.248 175.510 0.132 0.000 1.016 99 N CA 1.270 54.432 53.050 0.186 0.000 0.870 99 N CB -0.520 38.055 38.487 0.147 0.000 0.979 99 N HN 0.267 nan 8.380 nan 0.000 0.431 100 K N 1.038 121.511 120.400 0.122 0.000 2.001 100 K HA -0.021 4.297 4.320 -0.003 0.000 0.208 100 K C 1.806 178.426 176.600 0.032 0.000 1.048 100 K CA 0.926 57.255 56.287 0.068 0.000 0.932 100 K CB 0.027 32.559 32.500 0.053 0.000 0.715 100 K HN -0.154 nan 8.250 nan 0.000 0.437 101 V N 1.701 121.685 119.914 0.115 0.000 2.427 101 V HA -0.186 3.932 4.120 -0.003 0.000 0.248 101 V C 2.151 178.256 176.094 0.018 0.000 1.051 101 V CA 1.556 63.897 62.300 0.069 0.000 1.048 101 V CB -0.388 31.603 31.823 0.279 0.000 0.666 101 V HN 0.344 nan 8.190 nan 0.000 0.456 102 K N -0.195 120.259 120.400 0.090 0.000 2.074 102 K HA -0.258 4.060 4.320 -0.003 0.000 0.209 102 K C 2.341 178.965 176.600 0.039 0.000 1.048 102 K CA 2.070 58.396 56.287 0.064 0.000 0.926 102 K CB -0.413 32.139 32.500 0.088 0.000 0.713 102 K HN 0.554 nan 8.250 nan 0.000 0.444 103 T N 0.090 114.664 114.554 0.033 0.000 2.904 103 T HA -0.053 4.295 4.350 -0.003 0.000 0.267 103 T C 1.816 176.522 174.700 0.010 0.000 1.059 103 T CA 0.836 62.964 62.100 0.047 0.000 1.137 103 T CB 0.027 68.949 68.868 0.090 0.000 0.879 103 T HN 0.105 nan 8.240 nan 0.000 0.467 104 M N 0.044 119.560 119.600 -0.140 0.000 2.200 104 M HA 0.142 4.620 4.480 -0.003 0.000 0.265 104 M C 2.201 178.408 176.300 -0.155 0.000 1.066 104 M CA 1.384 56.510 55.300 -0.290 0.000 1.127 104 M CB -0.318 31.928 32.600 -0.590 0.000 1.379 104 M HN 0.265 nan 8.290 nan 0.000 0.420 105 I N 0.016 120.485 120.570 -0.169 0.000 2.361 105 I HA -0.289 3.879 4.170 -0.003 0.000 0.251 105 I C 2.522 178.412 176.117 -0.378 0.000 1.133 105 I CA 1.212 62.376 61.300 -0.226 0.000 1.413 105 I CB -0.308 37.593 38.000 -0.165 0.000 1.073 105 I HN 0.288 nan 8.210 nan 0.000 0.424 106 K N 0.990 121.221 120.400 -0.281 0.000 2.062 106 K HA -0.126 4.193 4.320 -0.003 0.000 0.205 106 K C 2.230 178.698 176.600 -0.220 0.000 1.051 106 K CA 1.250 57.327 56.287 -0.350 0.000 0.941 106 K CB -0.049 32.419 32.500 -0.053 0.000 0.719 106 K HN 0.276 nan 8.250 nan 0.000 0.440 107 A N 1.105 123.890 122.820 -0.058 0.000 1.902 107 A HA -0.113 4.206 4.320 -0.003 0.000 0.217 107 A C 2.286 179.838 177.584 -0.054 0.000 1.181 107 A CA 1.830 53.873 52.037 0.010 0.000 0.623 107 A CB -0.716 18.409 19.000 0.207 0.000 0.818 107 A HN 0.436 nan 8.150 nan 0.000 0.443 108 A N -0.159 122.607 122.820 -0.090 0.000 1.933 108 A HA 0.139 4.457 4.320 -0.003 0.000 0.218 108 A C 2.475 179.947 177.584 -0.185 0.000 1.175 108 A CA 2.107 54.071 52.037 -0.122 0.000 0.628 108 A CB -0.919 17.996 19.000 -0.141 0.000 0.814 108 A HN 1.033 nan 8.150 nan 0.000 0.444 109 A N -0.371 122.264 122.820 -0.309 0.000 1.898 109 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 109 A C 1.937 179.420 177.584 -0.169 0.000 1.181 109 A CA 1.493 53.332 52.037 -0.330 0.000 0.620 109 A CB -0.443 18.115 19.000 -0.736 0.000 0.819 109 A HN 0.605 nan 8.150 nan 0.000 0.442 110 E N -0.354 119.762 120.200 -0.139 0.000 2.208 110 E HA -0.016 4.332 4.350 -0.003 0.000 0.193 110 E C 1.935 178.496 176.600 -0.065 0.000 0.988 110 E CA 0.668 57.026 56.400 -0.071 0.000 0.828 110 E CB -0.180 29.490 29.700 -0.050 0.000 0.763 110 E HN 0.590 nan 8.360 nan 0.000 0.478 111 A N 0.580 123.353 122.820 -0.078 0.000 2.239 111 A HA 0.156 4.474 4.320 -0.003 0.000 0.209 111 A C 1.577 179.115 177.584 -0.077 0.000 1.171 111 A CA 0.847 52.841 52.037 -0.072 0.000 0.768 111 A CB -0.433 18.526 19.000 -0.069 0.000 0.790 111 A HN 0.301 nan 8.150 nan 0.000 0.478 112 G N -1.554 107.196 108.800 -0.084 0.000 2.182 112 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.248 112 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.248 112 G C 0.211 175.040 174.900 -0.118 0.000 1.042 112 G CA -0.002 45.047 45.100 -0.085 0.000 0.775 112 G HN 0.559 nan 8.290 nan 0.000 0.501 113 C N -0.635 118.582 119.300 -0.138 0.000 2.657 113 C HA 0.409 4.867 4.460 -0.003 0.000 0.404 113 C C 1.802 176.639 174.990 -0.254 0.000 1.291 113 C CA 0.575 59.492 59.018 -0.169 0.000 2.218 113 C CB 0.546 28.199 27.740 -0.145 0.000 2.687 113 C HN 0.710 nan 8.230 nan 0.000 0.634 114 N N 0.106 118.586 118.700 -0.367 0.000 2.382 114 N HA 0.322 5.060 4.740 -0.003 0.000 0.200 114 N C -0.720 174.476 175.510 -0.522 0.000 1.122 114 N CA 0.181 52.799 53.050 -0.720 0.000 0.870 114 N CB 0.278 37.979 38.487 -1.309 0.000 1.176 114 N HN 0.521 nan 8.380 nan 0.000 0.474 115 I N 1.166 121.573 120.570 -0.271 0.000 2.478 115 I HA 0.351 4.520 4.170 -0.003 0.000 0.287 115 I C -1.182 174.852 176.117 -0.138 0.000 1.042 115 I CA -0.845 60.369 61.300 -0.143 0.000 1.067 115 I CB 2.521 40.517 38.000 -0.006 0.000 1.233 115 I HN -0.275 nan 8.210 nan 0.000 0.431 116 V N 4.979 124.773 119.914 -0.200 0.000 2.715 116 V HA 0.554 4.672 4.120 -0.003 0.000 0.310 116 V C -0.773 175.119 176.094 -0.336 0.000 1.054 116 V CA -0.545 61.626 62.300 -0.214 0.000 0.928 116 V CB 2.119 33.825 31.823 -0.195 0.000 1.007 116 V HN 0.891 nan 8.190 nan 0.000 0.437 117 C N 3.611 122.720 119.300 -0.318 0.000 2.783 117 C HA 0.830 5.288 4.460 -0.003 0.000 0.312 117 C C 0.339 175.172 174.990 -0.262 0.000 1.182 117 C CA 0.083 58.864 59.018 -0.394 0.000 1.432 117 C CB 1.348 28.707 27.740 -0.636 0.000 1.933 117 C HN 1.112 nan 8.230 nan 0.000 0.473 118 T N 2.475 116.848 114.554 -0.303 0.000 2.923 118 T HA 0.567 4.916 4.350 -0.003 0.000 0.281 118 T C 0.088 174.746 174.700 -0.070 0.000 0.995 118 T CA -0.434 61.501 62.100 -0.275 0.000 0.985 118 T CB 1.162 69.649 68.868 -0.635 0.000 1.114 118 T HN 0.968 nan 8.240 nan 0.000 0.548 119 Q N 0.194 120.012 119.800 0.030 0.000 2.370 119 Q HA 0.327 4.666 4.340 -0.003 0.000 0.186 119 Q C -0.118 175.986 176.000 0.173 0.000 1.093 119 Q CA -0.868 54.999 55.803 0.107 0.000 1.142 119 Q CB 0.443 29.237 28.738 0.092 0.000 1.175 119 Q HN 0.798 nan 8.270 nan 0.000 0.625 120 E N -0.601 119.712 120.200 0.188 0.000 2.259 120 E HA 0.303 4.651 4.350 -0.003 0.000 0.281 120 E C -0.595 176.197 176.600 0.321 0.000 1.027 120 E CA 0.375 56.926 56.400 0.252 0.000 0.838 120 E CB 0.583 30.446 29.700 0.271 0.000 1.066 120 E HN 0.770 nan 8.360 nan 0.000 0.401 121 A N 5.602 128.623 122.820 0.336 0.000 2.640 121 A HA -0.155 4.163 4.320 -0.003 0.000 0.300 121 A C 0.868 178.578 177.584 0.210 0.000 1.499 121 A CA 1.134 53.341 52.037 0.284 0.000 0.759 121 A CB -2.190 17.003 19.000 0.322 0.000 1.048 121 A HN 0.887 nan 8.150 nan 0.000 0.450 122 W N -0.884 120.473 121.300 0.095 0.000 2.538 122 W HA -0.046 4.612 4.660 -0.002 0.000 0.254 122 W C 0.956 177.502 176.519 0.046 0.000 1.249 122 W CA 1.245 58.623 57.345 0.056 0.000 1.253 122 W CB -1.244 28.265 29.460 0.082 0.000 1.130 122 W HN 0.588 nan 8.180 nan 0.000 0.618 123 T N 1.449 115.661 114.554 -0.571 0.000 3.081 123 T HA 0.161 4.510 4.350 -0.003 0.000 0.250 123 T C 0.552 174.962 174.700 -0.484 0.000 1.100 123 T CA 0.672 62.315 62.100 -0.762 0.000 1.038 123 T CB -0.281 68.251 68.868 -0.560 0.000 0.962 123 T HN 0.315 nan 8.240 nan 0.000 0.516 124 M N -0.037 119.280 119.600 -0.472 0.000 2.603 124 M HA 0.614 5.092 4.480 -0.003 0.000 0.275 124 M C -3.156 172.850 176.300 -0.491 0.000 1.226 124 M CA -2.134 52.704 55.300 -0.770 0.000 0.870 124 M CB 1.879 33.644 32.600 -1.391 0.000 1.716 124 M HN -0.393 nan 8.290 nan 0.000 0.482 125 P HA 0.102 nan 4.420 nan 0.000 0.271 125 P C -0.884 176.264 177.300 -0.253 0.000 1.216 125 P CA 0.209 63.155 63.100 -0.257 0.000 0.776 125 P CB 0.271 31.823 31.700 -0.246 0.000 0.881 126 F N 2.871 122.713 119.950 -0.180 0.000 2.685 126 F HA 0.202 4.728 4.527 -0.003 0.000 0.349 126 F C 1.373 176.972 175.800 -0.335 0.000 1.294 126 F CA -0.079 57.821 58.000 -0.166 0.000 1.201 126 F CB -0.496 38.559 39.000 0.091 0.000 1.615 126 F HN 0.399 nan 8.300 nan 0.000 0.674 127 A N 3.297 125.454 122.820 -1.106 0.000 2.238 127 A HA 0.030 4.348 4.320 -0.003 0.000 0.208 127 A C 1.465 178.156 177.584 -1.489 0.000 1.177 127 A CA 0.147 51.322 52.037 -1.436 0.000 0.804 127 A CB -0.975 16.884 19.000 -1.903 0.000 0.823 127 A HN 0.604 nan 8.150 nan 0.000 0.482 128 F N -0.150 119.159 119.950 -1.069 0.000 2.604 128 F HA -0.122 4.403 4.527 -0.003 0.000 0.298 128 F C 2.463 177.832 175.800 -0.719 0.000 1.131 128 F CA 0.692 58.108 58.000 -0.973 0.000 1.457 128 F CB -1.159 37.225 39.000 -1.027 0.000 1.095 128 F HN 0.505 nan 8.300 nan 0.000 0.574 129 C N -1.166 117.591 119.300 -0.905 0.000 2.432 129 C HA -0.101 4.357 4.460 -0.003 0.000 0.280 129 C C 2.755 177.039 174.990 -1.176 0.000 1.353 129 C CA 0.885 59.189 59.018 -1.191 0.000 1.766 129 C CB -1.845 24.678 27.740 -2.029 0.000 1.924 129 C HN 0.552 nan 8.230 nan 0.000 0.509 130 T N -2.480 111.431 114.554 -1.072 0.000 2.904 130 T HA 0.003 4.352 4.350 -0.003 0.000 0.267 130 T C 1.304 175.849 174.700 -0.258 0.000 1.059 130 T CA 1.017 62.734 62.100 -0.638 0.000 1.137 130 T CB -0.553 68.054 68.868 -0.434 0.000 0.879 130 T HN 0.625 nan 8.240 nan 0.000 0.467 131 R N 1.001 121.411 120.500 -0.151 0.000 3.875 131 R HA -0.122 4.216 4.340 -0.003 0.000 0.321 131 R C -0.948 175.347 176.300 -0.008 0.000 1.196 131 R CA 0.786 56.876 56.100 -0.017 0.000 0.868 131 R CB -1.903 28.342 30.300 -0.092 0.000 1.333 131 R HN 0.666 nan 8.270 nan 0.000 0.522 132 E N 0.173 120.448 120.200 0.125 0.000 2.249 132 E HA 0.134 4.482 4.350 -0.003 0.000 0.280 132 E C 0.480 177.221 176.600 0.236 0.000 1.016 132 E CA -0.680 55.840 56.400 0.201 0.000 0.830 132 E CB 0.937 30.866 29.700 0.381 0.000 1.081 132 E HN -0.045 nan 8.360 nan 0.000 0.395 133 K N 1.624 121.965 120.400 -0.098 0.000 2.361 133 K HA 0.144 4.463 4.320 -0.003 0.000 0.196 133 K C -0.214 176.005 176.600 -0.636 0.000 1.039 133 K CA 0.543 56.566 56.287 -0.439 0.000 1.001 133 K CB 0.292 32.251 32.500 -0.903 0.000 0.795 133 K HN 0.374 nan 8.250 nan 0.000 0.495 134 F N 1.385 121.353 119.950 0.030 0.000 2.518 134 F HA 0.271 4.797 4.527 -0.003 0.000 0.323 134 F C -1.698 173.851 175.800 -0.418 0.000 1.129 134 F CA -2.034 55.879 58.000 -0.145 0.000 0.920 134 F CB 2.003 40.940 39.000 -0.105 0.000 1.160 134 F HN -0.189 nan 8.300 nan 0.000 0.440 135 P HA 0.093 nan 4.420 nan 0.000 0.258 135 P C 0.547 177.688 177.300 -0.265 0.000 1.416 135 P CA 0.061 62.968 63.100 -0.322 0.000 0.927 135 P CB -0.149 31.305 31.700 -0.409 0.000 1.444 136 W N -0.841 120.508 121.300 0.081 0.000 2.425 136 W HA -0.078 4.580 4.660 -0.003 0.000 0.277 136 W C 2.019 178.630 176.519 0.153 0.000 1.231 136 W CA 0.026 57.457 57.345 0.143 0.000 1.248 136 W CB -1.204 28.259 29.460 0.005 0.000 1.117 136 W HN 0.025 nan 8.180 nan 0.000 0.568 137 C N 0.235 119.673 119.300 0.230 0.000 2.448 137 C HA -0.103 4.355 4.460 -0.003 0.000 0.280 137 C C 2.068 177.142 174.990 0.140 0.000 1.398 137 C CA 0.842 59.964 59.018 0.174 0.000 1.774 137 C CB -1.079 26.677 27.740 0.027 0.000 1.888 137 C HN 0.358 nan 8.230 nan 0.000 0.519 138 E N -0.260 119.976 120.200 0.061 0.000 2.478 138 E HA -0.078 4.270 4.350 -0.003 0.000 0.198 138 E C 1.364 177.919 176.600 -0.075 0.000 1.046 138 E CA 0.637 57.020 56.400 -0.029 0.000 0.870 138 E CB -0.145 29.487 29.700 -0.113 0.000 0.818 138 E HN 0.699 nan 8.360 nan 0.000 0.527 139 F N 1.524 121.496 119.950 0.036 0.000 2.365 139 F HA -0.020 4.506 4.527 -0.003 0.000 0.300 139 F C 1.369 177.196 175.800 0.045 0.000 1.090 139 F CA -0.003 58.008 58.000 0.018 0.000 1.408 139 F CB 0.145 39.160 39.000 0.024 0.000 1.060 139 F HN -0.112 nan 8.300 nan 0.000 0.534 140 A N 1.617 124.588 122.820 0.251 0.000 2.491 140 A HA 0.260 4.578 4.320 -0.003 0.000 0.261 140 A C 0.146 177.824 177.584 0.157 0.000 1.101 140 A CA -0.293 51.866 52.037 0.203 0.000 0.772 140 A CB -0.331 18.783 19.000 0.190 0.000 1.043 140 A HN 0.488 nan 8.150 nan 0.000 0.501 141 E N 2.459 122.758 120.200 0.165 0.000 2.370 141 E HA 0.503 4.851 4.350 -0.003 0.000 0.259 141 E C -0.904 175.777 176.600 0.136 0.000 0.947 141 E CA -1.031 55.455 56.400 0.142 0.000 0.809 141 E CB 0.939 30.738 29.700 0.165 0.000 1.300 141 E HN 0.625 nan 8.360 nan 0.000 0.419 142 E N -0.394 119.869 120.200 0.106 0.000 2.383 142 E HA 0.155 4.503 4.350 -0.003 0.000 0.264 142 E C 0.448 177.093 176.600 0.076 0.000 1.050 142 E CA 0.193 56.640 56.400 0.077 0.000 0.896 142 E CB 1.351 31.071 29.700 0.033 0.000 0.982 142 E HN 0.644 nan 8.360 nan 0.000 0.424 143 A N 2.940 125.791 122.820 0.051 0.000 1.897 143 A HA -0.185 4.133 4.320 -0.003 0.000 0.215 143 A C 1.927 179.456 177.584 -0.092 0.000 1.181 143 A CA 1.578 53.648 52.037 0.055 0.000 0.620 143 A CB -0.126 18.934 19.000 0.100 0.000 0.821 143 A HN 0.759 nan 8.150 nan 0.000 0.443 144 E N -0.687 119.323 120.200 -0.316 0.000 2.099 144 E HA -0.054 4.294 4.350 -0.003 0.000 0.191 144 E C 0.926 177.360 176.600 -0.278 0.000 0.962 144 E CA 0.763 56.771 56.400 -0.653 0.000 0.826 144 E CB 0.112 29.320 29.700 -0.820 0.000 0.788 144 E HN 0.516 nan 8.360 nan 0.000 0.461 145 N N 0.193 118.807 118.700 -0.142 0.000 2.236 145 N HA 0.092 4.830 4.740 -0.003 0.000 0.196 145 N C 0.173 175.685 175.510 0.003 0.000 1.114 145 N CA 0.409 53.422 53.050 -0.060 0.000 0.859 145 N CB 0.873 39.332 38.487 -0.046 0.000 0.982 145 N HN 0.037 nan 8.380 nan 0.000 0.493 146 G N 2.465 111.285 108.800 0.034 0.000 2.432 146 G HA2 0.087 4.045 3.960 -0.003 0.000 0.239 146 G HA3 0.087 4.045 3.960 -0.003 0.000 0.239 146 G C -1.075 173.900 174.900 0.126 0.000 1.291 146 G CA -0.682 44.478 45.100 0.100 0.000 0.863 146 G HN -0.008 nan 8.290 nan 0.000 0.560 147 P HA -0.187 nan 4.420 nan 0.000 0.216 147 P C 1.845 179.255 177.300 0.182 0.000 1.157 147 P CA 1.903 65.150 63.100 0.245 0.000 0.880 147 P CB -0.044 31.910 31.700 0.423 0.000 0.791 148 T N -0.317 114.438 114.554 0.335 0.000 2.708 148 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 148 T C 1.870 176.517 174.700 -0.087 0.000 1.037 148 T CA 2.308 64.501 62.100 0.156 0.000 1.146 148 T CB -1.229 67.909 68.868 0.450 0.000 0.865 148 T HN 0.254 nan 8.240 nan 0.000 0.435 149 T N 2.528 117.112 114.554 0.050 0.000 2.674 149 T HA -0.076 4.272 4.350 -0.003 0.000 0.265 149 T C 2.035 176.715 174.700 -0.033 0.000 1.039 149 T CA 0.829 62.956 62.100 0.045 0.000 1.150 149 T CB -0.156 68.811 68.868 0.164 0.000 0.864 149 T HN 0.296 nan 8.240 nan 0.000 0.427 150 K N 1.084 121.466 120.400 -0.031 0.000 2.020 150 K HA -0.101 4.217 4.320 -0.003 0.000 0.212 150 K C 2.395 178.925 176.600 -0.116 0.000 1.050 150 K CA 1.165 57.420 56.287 -0.053 0.000 0.929 150 K CB -0.597 31.886 32.500 -0.029 0.000 0.714 150 K HN 0.286 nan 8.250 nan 0.000 0.443 151 M N 1.100 120.572 119.600 -0.213 0.000 2.065 151 M HA -0.184 4.294 4.480 -0.003 0.000 0.259 151 M C 2.072 178.214 176.300 -0.264 0.000 1.071 151 M CA 1.624 56.729 55.300 -0.325 0.000 1.109 151 M CB -0.672 31.501 32.600 -0.712 0.000 1.313 151 M HN 0.048 nan 8.290 nan 0.000 0.408 152 L N 1.157 122.216 121.223 -0.274 0.000 2.131 152 L HA -0.075 4.263 4.340 -0.003 0.000 0.210 152 L C 2.759 179.553 176.870 -0.126 0.000 1.092 152 L CA 2.047 56.760 54.840 -0.212 0.000 0.759 152 L CB -1.482 40.406 42.059 -0.285 0.000 0.903 152 L HN 0.461 nan 8.230 nan 0.000 0.435 153 A N -1.209 121.555 122.820 -0.094 0.000 2.024 153 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 153 A C 2.197 179.745 177.584 -0.060 0.000 1.164 153 A CA 1.697 53.707 52.037 -0.045 0.000 0.643 153 A CB -0.398 18.594 19.000 -0.013 0.000 0.806 153 A HN 0.556 nan 8.150 nan 0.000 0.451 154 E N -0.207 119.938 120.200 -0.091 0.000 2.046 154 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 154 E C 1.894 178.404 176.600 -0.151 0.000 0.982 154 E CA 0.946 57.281 56.400 -0.109 0.000 0.800 154 E CB -0.272 29.359 29.700 -0.115 0.000 0.756 154 E HN 0.620 nan 8.360 nan 0.000 0.449 155 L N 0.745 121.881 121.223 -0.144 0.000 2.191 155 L HA -0.181 4.157 4.340 -0.003 0.000 0.212 155 L C 2.547 179.387 176.870 -0.050 0.000 1.103 155 L CA 0.784 55.524 54.840 -0.166 0.000 0.769 155 L CB -0.518 41.589 42.059 0.079 0.000 0.908 155 L HN 0.151 nan 8.230 nan 0.000 0.438 156 A N 0.028 122.838 122.820 -0.017 0.000 1.873 156 A HA -0.222 4.096 4.320 -0.003 0.000 0.215 156 A C 2.434 180.021 177.584 0.006 0.000 1.186 156 A CA 1.648 53.698 52.037 0.021 0.000 0.616 156 A CB -0.372 18.630 19.000 0.004 0.000 0.823 156 A HN 0.250 nan 8.150 nan 0.000 0.442 157 K N -0.498 119.880 120.400 -0.037 0.000 2.057 157 K HA -0.090 4.228 4.320 -0.003 0.000 0.207 157 K C 2.222 178.780 176.600 -0.071 0.000 1.049 157 K CA 1.162 57.426 56.287 -0.038 0.000 0.931 157 K CB -0.274 32.198 32.500 -0.047 0.000 0.714 157 K HN 0.398 nan 8.250 nan 0.000 0.440 158 A N 0.043 122.759 122.820 -0.173 0.000 1.898 158 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 158 A C 1.547 178.989 177.584 -0.237 0.000 1.181 158 A CA 1.141 53.013 52.037 -0.275 0.000 0.620 158 A CB -0.573 18.135 19.000 -0.487 0.000 0.819 158 A HN 0.439 nan 8.150 nan 0.000 0.442 159 Y N -1.396 118.892 120.300 -0.019 0.000 2.466 159 Y HA 0.168 4.716 4.550 -0.003 0.000 0.272 159 Y C 0.796 176.691 175.900 -0.008 0.000 1.169 159 Y CA 0.026 58.114 58.100 -0.021 0.000 1.285 159 Y CB -0.230 38.206 38.460 -0.039 0.000 1.078 159 Y HN 0.443 nan 8.280 nan 0.000 0.523 160 N N 1.841 120.613 118.700 0.121 0.000 2.669 160 N HA -0.219 4.519 4.740 -0.003 0.000 0.266 160 N C -1.005 174.597 175.510 0.153 0.000 1.024 160 N CA 0.932 54.058 53.050 0.127 0.000 0.766 160 N CB -0.882 37.680 38.487 0.126 0.000 0.898 160 N HN 0.556 nan 8.380 nan 0.000 0.548 161 M N -2.563 117.113 119.600 0.127 0.000 2.421 161 M HA 0.478 4.956 4.480 -0.003 0.000 0.287 161 M C -0.660 175.681 176.300 0.069 0.000 1.183 161 M CA -1.196 54.142 55.300 0.064 0.000 0.916 161 M CB 1.610 34.183 32.600 -0.045 0.000 1.701 161 M HN -0.218 nan 8.290 nan 0.000 0.470 162 V N 3.546 123.509 119.914 0.083 0.000 2.529 162 V HA 0.220 4.339 4.120 -0.003 0.000 0.292 162 V C -0.037 176.008 176.094 -0.081 0.000 1.028 162 V CA 0.348 62.665 62.300 0.029 0.000 1.074 162 V CB 0.128 31.995 31.823 0.074 0.000 0.958 162 V HN 0.678 nan 8.190 nan 0.000 0.481 163 I N 6.607 127.118 120.570 -0.098 0.000 2.362 163 I HA 0.476 4.644 4.170 -0.003 0.000 0.289 163 I C -0.368 175.642 176.117 -0.178 0.000 0.994 163 I CA -0.330 60.876 61.300 -0.156 0.000 1.158 163 I CB 1.588 39.510 38.000 -0.131 0.000 1.315 163 I HN 0.446 nan 8.210 nan 0.000 0.451 164 I N 6.373 126.771 120.570 -0.286 0.000 2.378 164 I HA 0.407 4.575 4.170 -0.003 0.000 0.291 164 I C -0.414 175.567 176.117 -0.226 0.000 0.992 164 I CA -0.520 60.599 61.300 -0.303 0.000 1.154 164 I CB 1.230 38.932 38.000 -0.495 0.000 1.315 164 I HN 0.660 nan 8.210 nan 0.000 0.448 165 H N 2.469 121.389 119.070 -0.250 0.000 2.980 165 H HA 0.712 5.266 4.556 -0.003 0.000 0.367 165 H C -1.396 173.931 175.328 -0.002 0.000 1.206 165 H CA -0.957 54.950 56.048 -0.235 0.000 1.126 165 H CB 1.850 31.433 29.762 -0.297 0.000 1.838 165 H HN 0.418 nan 8.280 nan 0.000 0.552 166 S N 1.843 117.581 115.700 0.064 0.000 2.478 166 S HA 0.648 5.117 4.470 -0.003 0.000 0.312 166 S C -0.910 173.902 174.600 0.352 0.000 1.094 166 S CA -0.556 57.709 58.200 0.109 0.000 1.081 166 S CB -0.196 63.084 63.200 0.134 0.000 1.007 166 S HN 0.677 nan 8.310 nan 0.000 0.475 167 I N 1.781 122.468 120.570 0.194 0.000 3.174 167 I HA 0.593 4.762 4.170 -0.003 0.000 0.313 167 I C -1.095 175.114 176.117 0.154 0.000 1.155 167 I CA -1.210 60.231 61.300 0.235 0.000 0.977 167 I CB 1.198 39.388 38.000 0.318 0.000 1.248 167 I HN 0.489 nan 8.210 nan 0.000 0.453 168 L N 2.292 123.618 121.223 0.171 0.000 2.410 168 L HA 0.323 4.661 4.340 -0.003 0.000 0.273 168 L C 0.203 177.178 176.870 0.175 0.000 1.144 168 L CA 0.198 55.141 54.840 0.172 0.000 0.863 168 L CB 0.548 42.749 42.059 0.236 0.000 1.140 168 L HN 0.729 nan 8.230 nan 0.000 0.463 169 E N 5.375 125.677 120.200 0.170 0.000 2.151 169 E HA 0.248 4.596 4.350 -0.003 0.000 0.275 169 E C -0.840 175.909 176.600 0.248 0.000 0.936 169 E CA -0.857 55.667 56.400 0.207 0.000 0.777 169 E CB 1.392 31.218 29.700 0.211 0.000 1.108 169 E HN 0.444 nan 8.360 nan 0.000 0.401 170 R N 3.491 124.115 120.500 0.207 0.000 2.229 170 R HA 0.104 4.443 4.340 -0.003 0.000 0.328 170 R C -0.781 175.651 176.300 0.220 0.000 1.009 170 R CA -0.529 55.691 56.100 0.200 0.000 0.864 170 R CB 0.763 31.147 30.300 0.139 0.000 1.085 170 R HN 0.412 nan 8.270 nan 0.000 0.453 171 D N 5.436 126.020 120.400 0.307 0.000 2.313 171 D HA 0.045 4.683 4.640 -0.003 0.000 0.239 171 D C 0.875 177.282 176.300 0.179 0.000 1.142 171 D CA -0.321 53.840 54.000 0.267 0.000 0.847 171 D CB 1.100 42.165 40.800 0.442 0.000 1.082 171 D HN 0.466 nan 8.370 nan 0.000 0.480 172 M N 3.092 122.747 119.600 0.092 0.000 2.098 172 M HA -0.070 4.408 4.480 -0.003 0.000 0.262 172 M C 1.566 177.881 176.300 0.024 0.000 1.072 172 M CA 1.321 56.654 55.300 0.055 0.000 1.133 172 M CB -0.868 31.748 32.600 0.027 0.000 1.344 172 M HN 0.387 nan 8.290 nan 0.000 0.414 173 E N -0.580 119.587 120.200 -0.055 0.000 2.110 173 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 173 E C 0.481 176.994 176.600 -0.144 0.000 0.988 173 E CA 1.067 57.374 56.400 -0.156 0.000 0.804 173 E CB -0.429 29.092 29.700 -0.299 0.000 0.745 173 E HN 0.610 nan 8.360 nan 0.000 0.458 174 H N -0.698 118.434 119.070 0.105 0.000 2.588 174 H HA 0.367 4.921 4.556 -0.003 0.000 0.223 174 H C 0.515 175.930 175.328 0.144 0.000 1.804 174 H CA -0.146 55.980 56.048 0.131 0.000 1.269 174 H CB 0.175 30.040 29.762 0.171 0.000 1.670 174 H HN 0.252 nan 8.280 nan 0.000 0.539 175 G N 1.919 110.831 108.800 0.187 0.000 2.249 175 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.273 175 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.273 175 G C 0.294 175.261 174.900 0.112 0.000 1.036 175 G CA 0.551 45.729 45.100 0.130 0.000 0.824 175 G HN 0.796 nan 8.290 nan 0.000 0.504 176 E N -1.382 118.890 120.200 0.120 0.000 2.586 176 E HA -0.249 4.099 4.350 -0.003 0.000 0.259 176 E C 0.966 177.620 176.600 0.091 0.000 1.107 176 E CA 0.936 57.397 56.400 0.102 0.000 0.754 176 E CB -1.900 27.842 29.700 0.070 0.000 1.335 176 E HN 1.249 nan 8.360 nan 0.000 0.411 177 T N -1.327 113.299 114.554 0.121 0.000 2.913 177 T HA 0.498 4.846 4.350 -0.003 0.000 0.297 177 T C 0.761 175.391 174.700 -0.118 0.000 1.029 177 T CA -0.847 61.232 62.100 -0.034 0.000 1.104 177 T CB 1.265 70.078 68.868 -0.092 0.000 0.964 177 T HN 0.127 nan 8.240 nan 0.000 0.532 178 I N 1.046 121.447 120.570 -0.283 0.000 2.440 178 I HA 0.518 4.686 4.170 -0.003 0.000 0.294 178 I C -0.683 175.131 176.117 -0.505 0.000 0.995 178 I CA -0.992 60.211 61.300 -0.163 0.000 1.306 178 I CB 0.455 38.489 38.000 0.056 0.000 1.407 178 I HN 0.830 nan 8.210 nan 0.000 0.501 179 W N 2.775 124.087 121.300 0.020 0.000 3.062 179 W HA 0.370 5.028 4.660 -0.003 0.000 0.336 179 W C -0.111 176.139 176.519 -0.449 0.000 1.224 179 W CA -0.576 56.656 57.345 -0.189 0.000 1.159 179 W CB 0.719 30.110 29.460 -0.114 0.000 1.454 179 W HN 0.342 nan 8.180 nan 0.000 0.569 180 N N 1.103 119.484 118.700 -0.531 0.000 2.457 180 N HA 0.427 5.165 4.740 -0.003 0.000 0.250 180 N C -1.337 174.064 175.510 -0.182 0.000 0.982 180 N CA 0.180 52.931 53.050 -0.498 0.000 0.941 180 N CB 1.007 38.988 38.487 -0.844 0.000 1.120 180 N HN 0.375 nan 8.380 nan 0.000 0.505 181 T N 1.581 116.091 114.554 -0.073 0.000 2.848 181 T HA 0.639 4.987 4.350 -0.003 0.000 0.285 181 T C -0.498 174.173 174.700 -0.048 0.000 0.995 181 T CA -0.606 61.463 62.100 -0.051 0.000 0.970 181 T CB 1.507 70.374 68.868 -0.001 0.000 0.976 181 T HN 0.520 nan 8.240 nan 0.000 0.441 182 A N 2.740 125.537 122.820 -0.039 0.000 2.290 182 A HA 0.759 5.077 4.320 -0.003 0.000 0.310 182 A C -0.382 177.125 177.584 -0.127 0.000 1.202 182 A CA -0.543 51.441 52.037 -0.089 0.000 0.837 182 A CB 0.547 19.534 19.000 -0.021 0.000 1.139 182 A HN 0.678 nan 8.150 nan 0.000 0.509 183 V N 3.299 123.049 119.914 -0.273 0.000 2.495 183 V HA 0.372 4.490 4.120 -0.003 0.000 0.298 183 V C -0.323 175.634 176.094 -0.227 0.000 1.031 183 V CA -0.513 61.683 62.300 -0.173 0.000 0.871 183 V CB 1.758 33.574 31.823 -0.012 0.000 0.988 183 V HN 0.636 nan 8.190 nan 0.000 0.432 184 V N 6.483 126.170 119.914 -0.380 0.000 2.350 184 V HA 0.469 4.587 4.120 -0.003 0.000 0.276 184 V C -0.075 175.880 176.094 -0.233 0.000 1.028 184 V CA -0.308 61.713 62.300 -0.466 0.000 0.860 184 V CB 1.343 32.560 31.823 -1.009 0.000 0.990 184 V HN 0.649 nan 8.190 nan 0.000 0.453 185 I N 4.048 124.556 120.570 -0.105 0.000 2.321 185 I HA 0.345 4.513 4.170 -0.003 0.000 0.291 185 I C 0.777 176.873 176.117 -0.035 0.000 0.998 185 I CA -0.035 61.254 61.300 -0.018 0.000 1.227 185 I CB 1.721 39.733 38.000 0.020 0.000 1.368 185 I HN 0.661 nan 8.210 nan 0.000 0.466 186 S N 4.751 120.444 115.700 -0.011 0.000 2.589 186 S HA 0.020 4.488 4.470 -0.003 0.000 0.265 186 S C 1.368 175.993 174.600 0.041 0.000 1.342 186 S CA -0.456 57.752 58.200 0.013 0.000 1.005 186 S CB 0.590 63.797 63.200 0.012 0.000 0.909 186 S HN 0.780 nan 8.310 nan 0.000 0.555 187 N N 1.731 120.480 118.700 0.082 0.000 2.573 187 N HA -0.108 4.630 4.740 -0.003 0.000 0.187 187 N C 1.451 177.000 175.510 0.065 0.000 1.107 187 N CA 1.175 54.293 53.050 0.114 0.000 0.918 187 N CB -0.784 37.855 38.487 0.253 0.000 0.966 187 N HN 0.609 nan 8.380 nan 0.000 0.448 188 S N -1.448 114.274 115.700 0.037 0.000 2.496 188 S HA 0.262 4.730 4.470 -0.003 0.000 0.224 188 S C 1.568 176.178 174.600 0.017 0.000 0.996 188 S CA 0.722 58.935 58.200 0.021 0.000 0.927 188 S CB -0.376 62.832 63.200 0.013 0.000 0.774 188 S HN 0.569 nan 8.310 nan 0.000 0.524 189 G N 0.936 109.749 108.800 0.021 0.000 2.238 189 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.217 189 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.217 189 G C 0.147 175.069 174.900 0.037 0.000 0.996 189 G CA -0.258 44.852 45.100 0.016 0.000 0.632 189 G HN 0.589 nan 8.290 nan 0.000 0.503 190 R N -0.019 120.509 120.500 0.047 0.000 2.441 190 R HA 0.481 4.820 4.340 -0.003 0.000 0.284 190 R C 0.159 176.528 176.300 0.115 0.000 1.070 190 R CA -0.673 55.475 56.100 0.079 0.000 1.047 190 R CB 0.571 30.908 30.300 0.062 0.000 1.016 190 R HN 0.350 nan 8.270 nan 0.000 0.477 191 Y N 3.651 123.963 120.300 0.020 0.000 2.605 191 Y HA -0.044 4.504 4.550 -0.003 0.000 0.336 191 Y C 0.470 176.396 175.900 0.044 0.000 1.111 191 Y CA 0.200 58.316 58.100 0.028 0.000 1.422 191 Y CB 0.335 38.818 38.460 0.038 0.000 1.193 191 Y HN 0.587 nan 8.280 nan 0.000 0.526 192 L N 5.572 126.615 121.223 -0.300 0.000 2.095 192 L HA 0.223 4.562 4.340 -0.003 0.000 0.204 192 L C 1.309 177.930 176.870 -0.415 0.000 1.080 192 L CA 1.049 55.741 54.840 -0.247 0.000 0.759 192 L CB -0.594 41.420 42.059 -0.075 0.000 0.914 192 L HN 0.949 nan 8.230 nan 0.000 0.439 193 G N -0.259 108.088 108.800 -0.755 0.000 2.324 193 G HA2 0.183 4.141 3.960 -0.003 0.000 0.293 193 G HA3 0.183 4.141 3.960 -0.003 0.000 0.293 193 G C -1.840 172.994 174.900 -0.110 0.000 1.297 193 G CA -0.520 44.319 45.100 -0.434 0.000 0.853 193 G HN 0.054 nan 8.290 nan 0.000 0.535 194 K N -0.938 119.578 120.400 0.194 0.000 2.480 194 K HA 0.777 5.095 4.320 -0.003 0.000 0.258 194 K C -1.713 175.091 176.600 0.340 0.000 0.990 194 K CA -0.980 55.440 56.287 0.222 0.000 0.857 194 K CB 2.544 35.164 32.500 0.201 0.000 1.384 194 K HN 0.976 nan 8.250 nan 0.000 0.446 195 H N 0.342 119.502 119.070 0.149 0.000 2.856 195 H HA 0.419 4.973 4.556 -0.003 0.000 0.355 195 H C -1.529 173.815 175.328 0.027 0.000 1.079 195 H CA -0.553 55.560 56.048 0.108 0.000 1.240 195 H CB 1.634 31.521 29.762 0.209 0.000 1.701 195 H HN 0.637 nan 8.280 nan 0.000 0.527 196 R N 3.557 123.655 120.500 -0.670 0.000 2.368 196 R HA 0.223 4.561 4.340 -0.003 0.000 0.302 196 R C -0.366 175.529 176.300 -0.674 0.000 1.002 196 R CA -1.038 54.748 56.100 -0.524 0.000 0.929 196 R CB 1.176 31.252 30.300 -0.373 0.000 1.073 196 R HN 0.563 nan 8.270 nan 0.000 0.464 197 K N 2.588 122.793 120.400 -0.325 0.000 2.440 197 K HA -0.160 4.158 4.320 -0.003 0.000 0.275 197 K C 0.381 176.912 176.600 -0.116 0.000 1.082 197 K CA 0.204 56.410 56.287 -0.135 0.000 1.135 197 K CB 0.358 32.845 32.500 -0.021 0.000 0.864 197 K HN 0.507 nan 8.250 nan 0.000 0.479 198 N N 2.223 120.850 118.700 -0.122 0.000 2.216 198 N HA -0.083 4.656 4.740 -0.003 0.000 0.183 198 N C -0.213 175.019 175.510 -0.462 0.000 1.017 198 N CA 1.070 53.921 53.050 -0.331 0.000 0.861 198 N CB 0.068 38.284 38.487 -0.452 0.000 0.986 198 N HN 0.551 nan 8.380 nan 0.000 0.428 199 H N -0.106 119.029 119.070 0.108 0.000 2.587 199 H HA 0.345 4.899 4.556 -0.003 0.000 0.325 199 H C -0.529 175.002 175.328 0.338 0.000 1.012 199 H CA -0.602 55.548 56.048 0.171 0.000 1.213 199 H CB 1.346 31.150 29.762 0.069 0.000 1.431 199 H HN -0.077 nan 8.280 nan 0.000 0.492 200 I N 6.581 127.339 120.570 0.314 0.000 2.339 200 I HA 0.187 4.356 4.170 -0.003 0.000 0.290 200 I C -2.046 173.992 176.117 -0.130 0.000 0.994 200 I CA -1.982 59.413 61.300 0.157 0.000 1.191 200 I CB 1.674 39.761 38.000 0.145 0.000 1.343 200 I HN 0.332 nan 8.210 nan 0.000 0.458 201 P HA 0.261 nan 4.420 nan 0.000 0.278 201 P C -0.462 176.655 177.300 -0.305 0.000 1.238 201 P CA -0.425 62.181 63.100 -0.823 0.000 0.794 201 P CB 0.899 32.214 31.700 -0.643 0.000 0.955 202 R N 0.868 121.226 120.500 -0.236 0.000 2.549 202 R HA 0.190 4.529 4.340 -0.003 0.000 0.399 202 R C 0.018 176.308 176.300 -0.017 0.000 0.964 202 R CA -0.372 55.677 56.100 -0.085 0.000 1.173 202 R CB -0.897 29.362 30.300 -0.069 0.000 1.535 202 R HN 0.282 nan 8.270 nan 0.000 0.551 203 V N 1.833 121.739 119.914 -0.014 0.000 2.439 203 V HA 0.493 4.611 4.120 -0.003 0.000 0.271 203 V C 0.952 177.144 176.094 0.163 0.000 1.040 203 V CA 1.524 63.859 62.300 0.060 0.000 1.002 203 V CB 0.218 32.072 31.823 0.051 0.000 1.000 203 V HN 0.755 nan 8.190 nan 0.000 0.477 204 G N 6.116 115.001 108.800 0.142 0.000 2.543 204 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.286 204 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.286 204 G C 0.560 175.558 174.900 0.163 0.000 1.153 204 G CA 0.533 45.743 45.100 0.182 0.000 0.968 204 G HN 0.697 nan 8.290 nan 0.000 0.544 205 D N 0.597 121.125 120.400 0.213 0.000 2.347 205 D HA 0.103 4.741 4.640 -0.003 0.000 0.213 205 D C 0.877 177.066 176.300 -0.184 0.000 0.985 205 D CA 0.578 54.508 54.000 -0.116 0.000 0.879 205 D CB -0.040 40.542 40.800 -0.362 0.000 0.919 205 D HN 0.176 nan 8.370 nan 0.000 0.526 206 F N 2.010 122.006 119.950 0.075 0.000 2.541 206 F HA 0.183 4.709 4.527 -0.003 0.000 0.351 206 F C 0.827 176.638 175.800 0.018 0.000 1.209 206 F CA -0.573 57.525 58.000 0.164 0.000 1.277 206 F CB -0.282 38.870 39.000 0.254 0.000 1.632 206 F HN -0.267 nan 8.300 nan 0.000 0.619 207 N N 2.639 121.371 118.700 0.054 0.000 3.331 207 N HA 0.028 4.766 4.740 -0.003 0.000 0.303 207 N C 0.773 176.256 175.510 -0.045 0.000 1.326 207 N CA 0.041 53.087 53.050 -0.005 0.000 1.207 207 N CB 0.194 38.664 38.487 -0.028 0.000 1.477 207 N HN 0.622 nan 8.380 nan 0.000 0.541 208 E N 0.153 120.258 120.200 -0.159 0.000 2.285 208 E HA -0.092 4.256 4.350 -0.003 0.000 0.194 208 E C 1.602 177.843 176.600 -0.598 0.000 0.997 208 E CA 0.628 56.722 56.400 -0.510 0.000 0.845 208 E CB 0.159 29.625 29.700 -0.390 0.000 0.782 208 E HN 0.421 nan 8.360 nan 0.000 0.491 209 S N 0.401 115.917 115.700 -0.306 0.000 2.507 209 S HA -0.083 4.385 4.470 -0.003 0.000 0.235 209 S C 1.846 176.294 174.600 -0.253 0.000 0.988 209 S CA 1.083 59.135 58.200 -0.247 0.000 0.944 209 S CB -0.333 62.783 63.200 -0.139 0.000 0.762 209 S HN 0.097 nan 8.310 nan 0.000 0.526 210 T N 0.075 114.478 114.554 -0.252 0.000 3.043 210 T HA 0.142 4.490 4.350 -0.003 0.000 0.263 210 T C 0.857 175.266 174.700 -0.484 0.000 1.094 210 T CA 0.780 62.678 62.100 -0.337 0.000 1.127 210 T CB -0.313 68.327 68.868 -0.381 0.000 0.905 210 T HN 0.604 nan 8.240 nan 0.000 0.490 211 Y N 0.327 120.341 120.300 -0.477 0.000 2.535 211 Y HA 0.322 4.870 4.550 -0.003 0.000 0.266 211 Y C 0.291 175.978 175.900 -0.354 0.000 1.088 211 Y CA -1.139 56.719 58.100 -0.402 0.000 1.285 211 Y CB 0.458 38.695 38.460 -0.372 0.000 1.166 211 Y HN 0.323 nan 8.280 nan 0.000 0.525 212 Y N -4.030 116.198 120.300 -0.121 0.000 2.624 212 Y HA 0.593 5.141 4.550 -0.003 0.000 0.334 212 Y C -0.674 175.102 175.900 -0.206 0.000 1.155 212 Y CA -2.280 55.660 58.100 -0.266 0.000 1.046 212 Y CB 0.539 38.849 38.460 -0.250 0.000 1.316 212 Y HN -0.373 nan 8.280 nan 0.000 0.457 213 M N 0.914 120.473 119.600 -0.069 0.000 2.154 213 M HA 0.297 4.775 4.480 -0.003 0.000 0.251 213 M C -0.360 176.086 176.300 0.243 0.000 1.200 213 M CA -0.737 54.591 55.300 0.047 0.000 0.967 213 M CB 0.499 33.103 32.600 0.007 0.000 1.362 213 M HN 0.785 nan 8.290 nan 0.000 0.522 214 E N 0.773 121.090 120.200 0.195 0.000 2.360 214 E HA 0.322 4.671 4.350 -0.003 0.000 0.269 214 E C 0.248 176.953 176.600 0.174 0.000 1.022 214 E CA 0.244 56.730 56.400 0.145 0.000 0.887 214 E CB 0.313 30.045 29.700 0.053 0.000 0.990 214 E HN 0.727 nan 8.360 nan 0.000 0.426 215 G N 1.960 110.785 108.800 0.042 0.000 2.380 215 G HA2 0.070 4.029 3.960 -0.003 0.000 0.242 215 G HA3 0.070 4.029 3.960 -0.003 0.000 0.242 215 G C 0.184 174.984 174.900 -0.167 0.000 1.298 215 G CA -0.537 44.504 45.100 -0.097 0.000 0.878 215 G HN 0.658 nan 8.290 nan 0.000 0.542 216 N N -0.330 118.222 118.700 -0.245 0.000 2.275 216 N HA 0.004 4.743 4.740 -0.003 0.000 0.236 216 N C 1.212 176.605 175.510 -0.196 0.000 1.154 216 N CA 0.227 53.156 53.050 -0.203 0.000 0.866 216 N CB 0.604 38.973 38.487 -0.197 0.000 1.093 216 N HN 0.383 nan 8.380 nan 0.000 0.515 217 T N -4.423 110.016 114.554 -0.192 0.000 3.129 217 T HA 0.439 4.788 4.350 -0.003 0.000 0.251 217 T C 1.196 175.876 174.700 -0.033 0.000 1.117 217 T CA 0.154 62.200 62.100 -0.089 0.000 1.034 217 T CB -0.297 68.556 68.868 -0.026 0.000 0.968 217 T HN 0.438 nan 8.240 nan 0.000 0.526 218 G N 1.946 110.672 108.800 -0.123 0.000 2.509 218 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.259 218 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.259 218 G C -0.381 174.284 174.900 -0.393 0.000 1.169 218 G CA 0.006 44.987 45.100 -0.198 0.000 0.953 218 G HN 0.720 nan 8.290 nan 0.000 0.563 219 H N 1.786 120.821 119.070 -0.059 0.000 2.439 219 H HA 0.467 5.022 4.556 -0.003 0.000 0.230 219 H C -2.361 173.003 175.328 0.060 0.000 1.420 219 H CA -0.663 55.295 56.048 -0.149 0.000 1.305 219 H CB 1.155 30.612 29.762 -0.509 0.000 1.667 219 H HN 0.478 nan 8.280 nan 0.000 0.515 220 P HA 0.038 nan 4.420 nan 0.000 0.271 220 P C -0.140 177.043 177.300 -0.195 0.000 1.216 220 P CA -0.093 62.912 63.100 -0.158 0.000 0.776 220 P CB 2.027 33.502 31.700 -0.376 0.000 0.881 221 V N 3.946 123.722 119.914 -0.230 0.000 2.555 221 V HA 0.346 4.464 4.120 -0.003 0.000 0.302 221 V C -0.131 175.794 176.094 -0.282 0.000 1.038 221 V CA -0.466 61.744 62.300 -0.151 0.000 0.887 221 V CB 1.023 32.855 31.823 0.015 0.000 0.991 221 V HN 0.325 nan 8.190 nan 0.000 0.434 222 F N 2.794 122.731 119.950 -0.021 0.000 2.404 222 F HA 0.397 4.923 4.527 -0.003 0.000 0.354 222 F C 0.709 176.505 175.800 -0.007 0.000 1.122 222 F CA -0.697 57.288 58.000 -0.024 0.000 1.080 222 F CB 1.133 40.107 39.000 -0.043 0.000 1.131 222 F HN 0.625 nan 8.300 nan 0.000 0.471 223 E N 1.781 122.051 120.200 0.117 0.000 1.963 223 E HA 0.323 4.672 4.350 -0.003 0.000 0.274 223 E C -0.257 176.384 176.600 0.068 0.000 1.061 223 E CA -0.627 55.821 56.400 0.079 0.000 0.847 223 E CB 0.609 30.331 29.700 0.037 0.000 1.083 223 E HN 0.591 nan 8.360 nan 0.000 0.402 224 T N -0.001 114.598 114.554 0.075 0.000 2.912 224 T HA 0.178 4.527 4.350 -0.003 0.000 0.280 224 T C 0.826 175.495 174.700 -0.051 0.000 0.989 224 T CA -0.802 61.314 62.100 0.025 0.000 0.995 224 T CB 1.554 70.469 68.868 0.079 0.000 1.077 224 T HN 0.571 nan 8.240 nan 0.000 0.531 225 E N -0.407 119.666 120.200 -0.211 0.000 2.472 225 E HA -0.005 4.343 4.350 -0.003 0.000 0.200 225 E C -0.172 176.105 176.600 -0.538 0.000 1.046 225 E CA 0.610 56.760 56.400 -0.417 0.000 0.871 225 E CB -0.112 29.196 29.700 -0.655 0.000 0.806 225 E HN 0.694 nan 8.360 nan 0.000 0.533 226 F N -0.465 119.500 119.950 0.025 0.000 2.764 226 F HA 0.383 4.908 4.527 -0.003 0.000 0.310 226 F C 0.606 176.425 175.800 0.032 0.000 1.124 226 F CA 0.239 58.253 58.000 0.023 0.000 1.252 226 F CB 1.412 40.424 39.000 0.019 0.000 1.010 226 F HN -0.026 nan 8.300 nan 0.000 0.518 227 G N 0.529 109.419 108.800 0.149 0.000 2.392 227 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.677 227 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.677 227 G C -1.198 173.772 174.900 0.115 0.000 1.334 227 G CA -1.352 43.821 45.100 0.122 0.000 0.961 227 G HN -0.023 nan 8.290 nan 0.000 0.616 228 K N 0.611 121.074 120.400 0.104 0.000 2.284 228 K HA 0.479 4.797 4.320 -0.003 0.000 0.287 228 K C 0.132 176.797 176.600 0.108 0.000 1.081 228 K CA -0.197 56.152 56.287 0.104 0.000 0.910 228 K CB 0.810 33.363 32.500 0.088 0.000 1.088 228 K HN 0.377 nan 8.250 nan 0.000 0.478 229 L N 1.949 123.262 121.223 0.151 0.000 2.331 229 L HA 0.725 5.064 4.340 -0.003 0.000 0.275 229 L C -0.142 176.819 176.870 0.150 0.000 1.022 229 L CA -0.909 54.029 54.840 0.162 0.000 0.812 229 L CB 1.789 43.977 42.059 0.214 0.000 1.257 229 L HN 0.616 nan 8.230 nan 0.000 0.435 230 A N 1.935 124.761 122.820 0.011 0.000 2.539 230 A HA 0.818 5.136 4.320 -0.003 0.000 0.296 230 A C -1.337 176.088 177.584 -0.266 0.000 1.073 230 A CA -0.497 51.402 52.037 -0.230 0.000 0.700 230 A CB 2.091 20.718 19.000 -0.622 0.000 1.296 230 A HN 0.349 nan 8.150 nan 0.000 0.405 231 V N 2.451 122.146 119.914 -0.366 0.000 2.444 231 V HA 0.397 4.515 4.120 -0.003 0.000 0.294 231 V C -0.573 175.360 176.094 -0.268 0.000 1.022 231 V CA -0.756 61.425 62.300 -0.198 0.000 0.850 231 V CB 1.662 33.474 31.823 -0.019 0.000 0.992 231 V HN 0.833 nan 8.190 nan 0.000 0.426 232 N N 5.265 123.830 118.700 -0.225 0.000 2.501 232 N HA 0.445 5.183 4.740 -0.003 0.000 0.245 232 N C -0.762 174.739 175.510 -0.014 0.000 0.974 232 N CA -0.383 52.606 53.050 -0.102 0.000 0.941 232 N CB 0.877 39.035 38.487 -0.548 0.000 1.122 232 N HN 0.609 nan 8.380 nan 0.000 0.507 233 I N 3.600 124.247 120.570 0.129 0.000 2.352 233 I HA 0.138 4.306 4.170 -0.003 0.000 0.290 233 I C 1.657 177.885 176.117 0.184 0.000 1.036 233 I CA -0.512 60.875 61.300 0.145 0.000 1.336 233 I CB 0.601 38.687 38.000 0.143 0.000 1.407 233 I HN 0.686 nan 8.210 nan 0.000 0.497 234 C N 6.012 125.431 119.300 0.198 0.000 5.589 234 C HA -0.417 4.041 4.460 -0.003 0.000 0.312 234 C C 2.214 177.376 174.990 0.287 0.000 2.311 234 C CA 1.815 60.992 59.018 0.265 0.000 2.092 234 C CB -1.596 26.343 27.740 0.332 0.000 3.233 234 C HN 0.884 nan 8.230 nan 0.000 0.428 235 Y N 2.329 122.782 120.300 0.255 0.000 2.241 235 Y HA 0.018 4.566 4.550 -0.003 0.000 0.286 235 Y C 2.236 178.372 175.900 0.392 0.000 1.166 235 Y CA 2.873 61.190 58.100 0.361 0.000 1.203 235 Y CB -0.949 37.722 38.460 0.352 0.000 0.977 235 Y HN 0.698 nan 8.280 nan 0.000 0.529 236 G N -0.043 108.967 108.800 0.351 0.000 2.527 236 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.219 236 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.219 236 G C 1.783 176.693 174.900 0.017 0.000 1.117 236 G CA 0.606 45.874 45.100 0.279 0.000 0.759 236 G HN 0.376 nan 8.290 nan 0.000 0.556 237 R N -0.331 120.142 120.500 -0.045 0.000 2.133 237 R HA -0.165 4.173 4.340 -0.003 0.000 0.247 237 R C 1.932 178.270 176.300 0.062 0.000 1.151 237 R CA 1.557 57.649 56.100 -0.014 0.000 0.971 237 R CB -0.282 29.913 30.300 -0.174 0.000 0.866 237 R HN 0.485 nan 8.270 nan 0.000 0.447 238 H N -1.787 117.268 119.070 -0.025 0.000 2.548 238 H HA 0.023 4.578 4.556 -0.003 0.000 0.268 238 H C 0.025 175.165 175.328 -0.312 0.000 0.975 238 H CA 0.575 56.490 56.048 -0.221 0.000 1.195 238 H CB 0.131 29.555 29.762 -0.563 0.000 1.397 238 H HN 0.266 nan 8.280 nan 0.000 0.572 239 H N 1.038 120.102 119.070 -0.010 0.000 2.724 239 H HA 0.134 4.689 4.556 -0.003 0.000 0.278 239 H C -1.604 173.792 175.328 0.113 0.000 1.159 239 H CA -1.903 54.099 56.048 -0.077 0.000 1.254 239 H CB 1.267 30.794 29.762 -0.392 0.000 1.412 239 H HN 0.077 nan 8.280 nan 0.000 0.488 240 P HA -0.198 nan 4.420 nan 0.000 0.222 240 P C 1.622 179.040 177.300 0.197 0.000 1.147 240 P CA 0.746 63.998 63.100 0.253 0.000 0.790 240 P CB 0.421 32.161 31.700 0.065 0.000 0.780 241 Q N -0.372 119.513 119.800 0.143 0.000 2.230 241 Q HA -0.159 4.179 4.340 -0.003 0.000 0.202 241 Q C 1.571 177.601 176.000 0.051 0.000 0.963 241 Q CA 1.436 57.305 55.803 0.110 0.000 0.866 241 Q CB -1.221 27.603 28.738 0.144 0.000 0.931 241 Q HN 0.169 nan 8.270 nan 0.000 0.452 242 N N 0.729 119.492 118.700 0.105 0.000 2.051 242 N HA -0.131 4.607 4.740 -0.003 0.000 0.192 242 N C 1.423 176.908 175.510 -0.040 0.000 1.049 242 N CA 1.761 54.816 53.050 0.007 0.000 0.845 242 N CB -0.673 37.916 38.487 0.170 0.000 1.031 242 N HN 0.344 nan 8.380 nan 0.000 0.425 243 W N 1.471 122.863 121.300 0.153 0.000 2.290 243 W HA -0.218 4.441 4.660 -0.002 0.000 0.318 243 W C 2.663 179.286 176.519 0.174 0.000 1.248 243 W CA 1.549 59.057 57.345 0.272 0.000 1.263 243 W CB -0.614 28.960 29.460 0.190 0.000 1.147 243 W HN 0.205 nan 8.180 nan 0.000 0.494 244 M N -0.622 119.120 119.600 0.237 0.000 2.159 244 M HA -0.230 4.248 4.480 -0.003 0.000 0.263 244 M C 2.115 178.417 176.300 0.004 0.000 1.063 244 M CA 1.766 57.109 55.300 0.071 0.000 1.110 244 M CB -0.280 32.313 32.600 -0.011 0.000 1.374 244 M HN 0.088 nan 8.290 nan 0.000 0.411 245 M N 0.060 119.558 119.600 -0.170 0.000 2.200 245 M HA 0.021 4.499 4.480 -0.003 0.000 0.265 245 M C 1.453 177.643 176.300 -0.184 0.000 1.066 245 M CA 1.771 56.867 55.300 -0.339 0.000 1.127 245 M CB -0.690 31.382 32.600 -0.880 0.000 1.379 245 M HN 0.375 nan 8.290 nan 0.000 0.420 246 F N -0.547 119.403 119.950 0.000 0.000 2.126 246 F HA -0.113 4.412 4.527 -0.003 0.000 0.299 246 F C 2.303 178.225 175.800 0.204 0.000 1.096 246 F CA 0.977 59.041 58.000 0.107 0.000 1.255 246 F CB -1.082 37.999 39.000 0.137 0.000 0.997 246 F HN 0.318 nan 8.300 nan 0.000 0.479 247 G N 0.495 109.593 108.800 0.498 0.000 2.459 247 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 247 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 247 G C 1.619 176.635 174.900 0.194 0.000 1.183 247 G CA 0.809 46.140 45.100 0.384 0.000 0.776 247 G HN 0.277 nan 8.290 nan 0.000 0.552 248 L N 0.498 121.783 121.223 0.102 0.000 2.187 248 L HA -0.058 4.280 4.340 -0.003 0.000 0.213 248 L C 1.947 178.857 176.870 0.066 0.000 1.100 248 L CA 0.715 55.587 54.840 0.052 0.000 0.765 248 L CB -0.341 41.718 42.059 0.001 0.000 0.904 248 L HN 0.163 nan 8.230 nan 0.000 0.437 249 N N 0.050 118.809 118.700 0.098 0.000 2.398 249 N HA 0.055 4.793 4.740 -0.003 0.000 0.188 249 N C 1.185 176.759 175.510 0.107 0.000 1.122 249 N CA 0.910 54.016 53.050 0.093 0.000 0.866 249 N CB 0.735 39.286 38.487 0.106 0.000 0.970 249 N HN 0.364 nan 8.380 nan 0.000 0.462 250 G N -0.545 108.339 108.800 0.140 0.000 2.130 250 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.216 250 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.216 250 G C 0.246 175.242 174.900 0.160 0.000 0.999 250 G CA 0.017 45.198 45.100 0.136 0.000 0.686 250 G HN 0.554 nan 8.290 nan 0.000 0.515 251 A N -0.535 122.409 122.820 0.206 0.000 2.466 251 A HA 0.667 4.986 4.320 -0.003 0.000 0.238 251 A C 1.023 178.715 177.584 0.180 0.000 1.074 251 A CA 1.247 53.366 52.037 0.136 0.000 0.774 251 A CB 0.331 19.347 19.000 0.028 0.000 1.015 251 A HN 0.541 nan 8.150 nan 0.000 0.498 252 E N 0.102 120.353 120.200 0.086 0.000 2.399 252 E HA 0.227 4.576 4.350 -0.003 0.000 0.206 252 E C -0.621 176.044 176.600 0.109 0.000 0.812 252 E CA 0.245 56.748 56.400 0.170 0.000 1.138 252 E CB 0.438 30.240 29.700 0.170 0.000 1.140 252 E HN 0.695 nan 8.360 nan 0.000 0.536 253 I N 1.933 122.480 120.570 -0.040 0.000 2.436 253 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 253 I C -0.867 175.058 176.117 -0.320 0.000 1.010 253 I CA -1.049 60.148 61.300 -0.171 0.000 1.098 253 I CB 2.371 40.244 38.000 -0.212 0.000 1.266 253 I HN -0.243 nan 8.210 nan 0.000 0.434 254 V N 6.294 125.940 119.914 -0.447 0.000 2.350 254 V HA 0.382 4.500 4.120 -0.003 0.000 0.285 254 V C -0.264 175.713 176.094 -0.195 0.000 1.014 254 V CA -0.503 61.598 62.300 -0.332 0.000 0.831 254 V CB 0.961 32.560 31.823 -0.374 0.000 1.000 254 V HN 0.393 nan 8.190 nan 0.000 0.433 255 F N 2.918 122.809 119.950 -0.098 0.000 2.418 255 F HA 0.315 4.841 4.527 -0.003 0.000 0.341 255 F C 1.074 176.849 175.800 -0.042 0.000 1.120 255 F CA 0.049 58.023 58.000 -0.043 0.000 1.232 255 F CB 0.672 39.632 39.000 -0.068 0.000 1.175 255 F HN 0.477 nan 8.300 nan 0.000 0.569 256 N N 3.864 122.677 118.700 0.187 0.000 2.841 256 N HA 0.298 5.037 4.740 -0.003 0.000 0.257 256 N C -2.956 172.654 175.510 0.166 0.000 1.396 256 N CA -1.746 51.379 53.050 0.125 0.000 0.823 256 N CB 0.889 39.482 38.487 0.177 0.000 1.162 256 N HN 0.132 nan 8.380 nan 0.000 0.503 257 P HA 0.121 nan 4.420 nan 0.000 0.276 257 P C -0.781 176.639 177.300 0.201 0.000 1.235 257 P CA 0.159 63.359 63.100 0.167 0.000 0.772 257 P CB 1.162 32.936 31.700 0.123 0.000 0.871 258 S N 1.542 117.379 115.700 0.229 0.000 2.720 258 S HA 0.910 5.378 4.470 -0.003 0.000 0.287 258 S C -1.247 173.423 174.600 0.117 0.000 1.168 258 S CA -1.032 57.309 58.200 0.235 0.000 0.832 258 S CB 1.834 65.248 63.200 0.357 0.000 1.166 258 S HN 0.431 nan 8.310 nan 0.000 0.493 259 A N 1.176 124.034 122.820 0.063 0.000 2.684 259 A HA 0.687 5.005 4.320 -0.003 0.000 0.289 259 A C -0.627 177.032 177.584 0.125 0.000 1.139 259 A CA -0.642 51.349 52.037 -0.076 0.000 0.793 259 A CB 0.316 19.007 19.000 -0.515 0.000 1.334 259 A HN 0.971 nan 8.150 nan 0.000 0.408 260 T N 1.353 115.917 114.554 0.017 0.000 2.881 260 T HA 0.647 4.996 4.350 -0.003 0.000 0.290 260 T C 0.102 174.539 174.700 -0.439 0.000 1.000 260 T CA -0.442 61.584 62.100 -0.122 0.000 0.978 260 T CB 1.399 70.164 68.868 -0.171 0.000 0.997 260 T HN 1.036 nan 8.240 nan 0.000 0.443 261 I N 0.132 120.539 120.570 -0.271 0.000 2.612 261 I HA 0.891 5.059 4.170 -0.003 0.000 0.295 261 I C 0.584 176.791 176.117 0.150 0.000 1.011 261 I CA -0.107 61.046 61.300 -0.245 0.000 1.326 261 I CB 0.913 38.703 38.000 -0.349 0.000 1.427 261 I HN 0.992 nan 8.210 nan 0.000 0.537 262 G N 4.419 113.406 108.800 0.313 0.000 2.366 262 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.190 262 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.190 262 G C 0.049 175.029 174.900 0.133 0.000 1.299 262 G CA -0.366 44.839 45.100 0.175 0.000 1.056 262 G HN 0.612 nan 8.290 nan 0.000 0.468 263 R N -0.449 120.107 120.500 0.093 0.000 2.062 263 R HA 0.335 4.673 4.340 -0.003 0.000 0.229 263 R C 2.607 178.934 176.300 0.046 0.000 1.128 263 R CA 1.388 57.519 56.100 0.051 0.000 0.960 263 R CB -0.709 29.620 30.300 0.048 0.000 0.855 263 R HN 0.275 nan 8.270 nan 0.000 0.432 264 L N -0.209 121.057 121.223 0.071 0.000 2.209 264 L HA 0.064 4.402 4.340 -0.003 0.000 0.207 264 L C 2.125 179.050 176.870 0.091 0.000 1.094 264 L CA 1.378 56.259 54.840 0.068 0.000 0.790 264 L CB -0.316 41.783 42.059 0.068 0.000 0.932 264 L HN 0.190 nan 8.230 nan 0.000 0.447 265 S N -1.264 114.517 115.700 0.135 0.000 2.470 265 S HA -0.133 4.335 4.470 -0.003 0.000 0.225 265 S C 1.928 176.658 174.600 0.217 0.000 1.006 265 S CA 0.828 59.156 58.200 0.213 0.000 0.934 265 S CB -0.056 63.298 63.200 0.256 0.000 0.778 265 S HN 0.490 nan 8.310 nan 0.000 0.517 266 E N 1.056 121.266 120.200 0.018 0.000 2.072 266 E HA -0.024 4.324 4.350 -0.003 0.000 0.191 266 E C -0.928 175.622 176.600 -0.084 0.000 0.985 266 E CA 1.074 57.277 56.400 -0.329 0.000 0.801 266 E CB -0.379 28.988 29.700 -0.555 0.000 0.750 266 E HN 0.490 nan 8.360 nan 0.000 0.452 267 P HA -0.107 nan 4.420 nan 0.000 0.223 267 P C 0.892 178.239 177.300 0.078 0.000 1.151 267 P CA 0.901 64.012 63.100 0.020 0.000 0.787 267 P CB 0.014 31.718 31.700 0.007 0.000 0.788 268 L N -2.419 118.885 121.223 0.136 0.000 2.376 268 L HA -0.054 4.284 4.340 -0.003 0.000 0.219 268 L C 2.346 179.345 176.870 0.214 0.000 1.133 268 L CA 0.849 55.784 54.840 0.159 0.000 0.816 268 L CB -0.830 41.356 42.059 0.212 0.000 0.933 268 L HN 0.195 nan 8.230 nan 0.000 0.449 269 W N 1.792 123.142 121.300 0.083 0.000 2.355 269 W HA -0.230 4.428 4.660 -0.003 0.000 0.309 269 W C 2.533 179.180 176.519 0.215 0.000 1.206 269 W CA 1.895 59.347 57.345 0.179 0.000 1.284 269 W CB 0.029 29.612 29.460 0.205 0.000 1.145 269 W HN 0.306 nan 8.180 nan 0.000 0.502 270 S N -0.152 115.654 115.700 0.177 0.000 2.607 270 S HA -0.050 4.418 4.470 -0.003 0.000 0.224 270 S C 1.421 175.969 174.600 -0.086 0.000 0.969 270 S CA 0.582 58.760 58.200 -0.037 0.000 0.927 270 S CB -0.415 62.719 63.200 -0.110 0.000 0.772 270 S HN 0.121 nan 8.310 nan 0.000 0.533 271 I N 1.786 122.327 120.570 -0.048 0.000 2.726 271 I HA 0.096 4.264 4.170 -0.003 0.000 0.243 271 I C 2.571 178.612 176.117 -0.126 0.000 1.082 271 I CA 0.806 62.055 61.300 -0.084 0.000 1.447 271 I CB -1.392 36.576 38.000 -0.053 0.000 1.250 271 I HN 0.376 nan 8.210 nan 0.000 0.453 272 E N 1.778 121.909 120.200 -0.114 0.000 2.017 272 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 272 E C 2.284 178.699 176.600 -0.308 0.000 0.997 272 E CA 1.517 57.825 56.400 -0.153 0.000 0.804 272 E CB -0.223 29.432 29.700 -0.074 0.000 0.757 272 E HN 0.430 nan 8.360 nan 0.000 0.448 273 A N 1.650 124.291 122.820 -0.300 0.000 1.940 273 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 273 A C 2.156 179.469 177.584 -0.452 0.000 1.176 273 A CA 1.869 53.628 52.037 -0.463 0.000 0.631 273 A CB -0.490 18.285 19.000 -0.375 0.000 0.814 273 A HN 0.053 nan 8.150 nan 0.000 0.446 274 R N 0.620 120.990 120.500 -0.217 0.000 2.080 274 R HA -0.146 4.192 4.340 -0.003 0.000 0.236 274 R C 2.167 178.295 176.300 -0.286 0.000 1.137 274 R CA 2.086 58.085 56.100 -0.167 0.000 0.943 274 R CB -0.732 29.496 30.300 -0.121 0.000 0.846 274 R HN 0.677 nan 8.270 nan 0.000 0.431 275 N N -0.187 118.318 118.700 -0.325 0.000 2.069 275 N HA -0.201 4.537 4.740 -0.003 0.000 0.191 275 N C 1.570 176.810 175.510 -0.450 0.000 1.031 275 N CA 1.747 54.585 53.050 -0.353 0.000 0.852 275 N CB -0.182 38.118 38.487 -0.312 0.000 1.018 275 N HN 0.366 nan 8.380 nan 0.000 0.423 276 A N 0.912 123.344 122.820 -0.648 0.000 1.958 276 A HA -0.144 4.174 4.320 -0.003 0.000 0.221 276 A C 2.378 179.659 177.584 -0.504 0.000 1.178 276 A CA 2.209 53.789 52.037 -0.763 0.000 0.642 276 A CB -0.910 17.033 19.000 -1.761 0.000 0.816 276 A HN 0.522 nan 8.150 nan 0.000 0.453 277 A N -0.441 122.136 122.820 -0.406 0.000 1.897 277 A HA 0.010 4.328 4.320 -0.003 0.000 0.215 277 A C 2.111 179.524 177.584 -0.285 0.000 1.181 277 A CA 1.423 53.316 52.037 -0.241 0.000 0.620 277 A CB -0.538 18.345 19.000 -0.196 0.000 0.821 277 A HN 0.482 nan 8.150 nan 0.000 0.443 278 I N -0.102 120.293 120.570 -0.291 0.000 2.142 278 I HA -0.253 3.915 4.170 -0.003 0.000 0.240 278 I C 2.964 178.895 176.117 -0.310 0.000 1.078 278 I CA 1.224 62.365 61.300 -0.265 0.000 1.343 278 I CB -0.314 37.491 38.000 -0.325 0.000 1.046 278 I HN 0.322 nan 8.210 nan 0.000 0.405 279 A N 0.512 123.068 122.820 -0.440 0.000 1.898 279 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 279 A C 1.994 179.349 177.584 -0.382 0.000 1.181 279 A CA 1.759 53.483 52.037 -0.521 0.000 0.620 279 A CB -0.521 18.206 19.000 -0.456 0.000 0.819 279 A HN 0.446 nan 8.150 nan 0.000 0.442 280 N N -0.289 118.138 118.700 -0.455 0.000 2.280 280 N HA 0.044 4.782 4.740 -0.003 0.000 0.192 280 N C -0.363 174.858 175.510 -0.482 0.000 1.109 280 N CA 0.767 53.498 53.050 -0.533 0.000 0.855 280 N CB 0.280 38.276 38.487 -0.818 0.000 0.974 280 N HN 0.253 nan 8.380 nan 0.000 0.482 281 S N 0.600 116.111 115.700 -0.315 0.000 3.697 281 S HA -0.184 4.284 4.470 -0.003 0.000 0.388 281 S C -0.487 174.065 174.600 -0.079 0.000 0.941 281 S CA 0.672 58.809 58.200 -0.106 0.000 1.247 281 S CB -2.002 61.242 63.200 0.074 0.000 0.904 281 S HN 0.661 nan 8.310 nan 0.000 0.518 282 Y N -3.373 116.883 120.300 -0.073 0.000 2.896 282 Y HA 0.828 5.376 4.550 -0.003 0.000 0.317 282 Y C -0.432 175.338 175.900 -0.217 0.000 1.444 282 Y CA -2.095 55.967 58.100 -0.062 0.000 1.084 282 Y CB 0.652 39.153 38.460 0.068 0.000 1.382 282 Y HN -0.037 nan 8.280 nan 0.000 0.471 283 F N 0.860 120.932 119.950 0.204 0.000 2.379 283 F HA 0.588 5.112 4.527 -0.004 0.000 0.332 283 F C 0.127 175.874 175.800 -0.089 0.000 1.096 283 F CA -0.152 57.849 58.000 0.001 0.000 1.105 283 F CB 2.023 40.977 39.000 -0.075 0.000 1.189 283 F HN 0.368 nan 8.300 nan 0.000 0.515 284 T N 2.429 117.030 114.554 0.078 0.000 2.881 284 T HA 0.504 4.852 4.350 -0.003 0.000 0.290 284 T C -1.026 173.623 174.700 -0.085 0.000 1.000 284 T CA -0.580 61.505 62.100 -0.026 0.000 0.978 284 T CB 1.463 70.289 68.868 -0.071 0.000 0.997 284 T HN 0.259 nan 8.240 nan 0.000 0.443 285 V N 5.825 125.631 119.914 -0.179 0.000 2.266 285 V HA 0.334 4.453 4.120 -0.003 0.000 0.266 285 V C -2.373 173.688 176.094 -0.054 0.000 1.036 285 V CA -1.935 60.267 62.300 -0.162 0.000 0.828 285 V CB 0.637 32.253 31.823 -0.346 0.000 1.081 285 V HN 0.634 nan 8.190 nan 0.000 0.449 286 P HA 0.401 nan 4.420 nan 0.000 0.281 286 P C -0.538 176.818 177.300 0.093 0.000 1.286 286 P CA 0.145 63.142 63.100 -0.172 0.000 0.772 286 P CB 1.139 32.426 31.700 -0.689 0.000 0.862 287 I N 3.323 124.043 120.570 0.250 0.000 2.404 287 I HA 0.428 4.596 4.170 -0.003 0.000 0.293 287 I C 0.260 176.579 176.117 0.335 0.000 0.992 287 I CA -0.655 60.815 61.300 0.284 0.000 1.149 287 I CB 1.830 39.942 38.000 0.188 0.000 1.315 287 I HN 0.248 nan 8.210 nan 0.000 0.446 288 N N 4.753 123.593 118.700 0.233 0.000 2.249 288 N HA 0.328 5.066 4.740 -0.003 0.000 0.296 288 N C -0.656 174.821 175.510 -0.055 0.000 1.051 288 N CA -0.744 52.320 53.050 0.023 0.000 0.815 288 N CB 2.214 40.495 38.487 -0.342 0.000 1.487 288 N HN 0.518 nan 8.380 nan 0.000 0.475 289 R N 1.500 121.924 120.500 -0.127 0.000 2.817 289 R HA 0.237 4.575 4.340 -0.003 0.000 0.264 289 R C -0.752 175.466 176.300 -0.137 0.000 1.009 289 R CA 0.155 56.127 56.100 -0.214 0.000 1.133 289 R CB 0.308 30.266 30.300 -0.569 0.000 1.013 289 R HN 0.383 nan 8.270 nan 0.000 0.453 290 V N 1.492 121.344 119.914 -0.104 0.000 3.102 290 V HA 0.684 4.802 4.120 -0.003 0.000 0.312 290 V C -0.183 175.925 176.094 0.025 0.000 1.135 290 V CA 0.559 62.859 62.300 0.001 0.000 1.022 290 V CB 1.763 33.601 31.823 0.025 0.000 1.056 290 V HN 1.167 nan 8.190 nan 0.000 0.436 291 G N 1.988 110.834 108.800 0.077 0.000 2.828 291 G HA2 0.014 3.972 3.960 -0.003 0.000 0.463 291 G HA3 0.014 3.972 3.960 -0.003 0.000 0.463 291 G C -0.194 174.797 174.900 0.151 0.000 1.394 291 G CA 0.069 45.218 45.100 0.082 0.000 0.862 291 G HN 1.659 nan 8.290 nan 0.000 0.540 292 T N -0.853 113.768 114.554 0.112 0.000 2.856 292 T HA 0.718 5.066 4.350 -0.003 0.000 0.283 292 T C -0.331 174.434 174.700 0.109 0.000 1.008 292 T CA -0.058 62.121 62.100 0.131 0.000 0.997 292 T CB 1.831 70.751 68.868 0.086 0.000 0.992 292 T HN 0.714 nan 8.240 nan 0.000 0.454 293 E N 2.048 122.342 120.200 0.157 0.000 2.238 293 E HA 0.457 4.806 4.350 -0.003 0.000 0.267 293 E C -0.893 175.718 176.600 0.018 0.000 0.887 293 E CA -0.891 55.519 56.400 0.017 0.000 0.769 293 E CB 2.166 31.841 29.700 -0.040 0.000 1.187 293 E HN 0.767 nan 8.360 nan 0.000 0.416 294 Q N 1.801 121.487 119.800 -0.190 0.000 2.353 294 Q HA 0.585 4.923 4.340 -0.003 0.000 0.268 294 Q C -1.477 174.389 176.000 -0.223 0.000 1.045 294 Q CA -0.667 55.113 55.803 -0.038 0.000 0.811 294 Q CB 1.260 30.038 28.738 0.066 0.000 1.305 294 Q HN 0.318 nan 8.270 nan 0.000 0.447 295 F N 1.819 121.856 119.950 0.144 0.000 2.541 295 F HA 0.495 5.020 4.527 -0.003 0.000 0.331 295 F C -1.618 174.289 175.800 0.177 0.000 1.057 295 F CA -2.405 55.694 58.000 0.165 0.000 0.975 295 F CB 1.273 40.339 39.000 0.111 0.000 1.246 295 F HN 0.511 nan 8.300 nan 0.000 0.484 296 P HA -0.096 nan 4.420 nan 0.000 0.213 296 P C -0.636 176.787 177.300 0.206 0.000 1.170 296 P CA 1.528 64.775 63.100 0.245 0.000 0.898 296 P CB 0.136 31.979 31.700 0.239 0.000 0.787 297 N N -0.092 118.750 118.700 0.236 0.000 2.430 297 N HA 0.160 4.898 4.740 -0.003 0.000 0.298 297 N C -0.185 175.432 175.510 0.178 0.000 1.130 297 N CA -0.679 52.475 53.050 0.172 0.000 0.894 297 N CB 0.675 39.252 38.487 0.150 0.000 1.209 297 N HN 0.250 nan 8.380 nan 0.000 0.503 298 E N -0.076 120.187 120.200 0.105 0.000 2.415 298 E HA 0.174 4.522 4.350 -0.003 0.000 0.262 298 E C -0.936 175.711 176.600 0.078 0.000 1.038 298 E CA -0.177 56.243 56.400 0.033 0.000 0.921 298 E CB 0.133 29.838 29.700 0.008 0.000 0.950 298 E HN 0.629 nan 8.360 nan 0.000 0.438 299 Y N -1.499 118.761 120.300 -0.067 0.000 2.597 299 Y HA 0.565 5.113 4.550 -0.003 0.000 0.340 299 Y C -1.002 174.872 175.900 -0.044 0.000 1.097 299 Y CA -1.166 56.876 58.100 -0.095 0.000 1.037 299 Y CB 1.215 39.553 38.460 -0.203 0.000 1.305 299 Y HN 0.596 nan 8.280 nan 0.000 0.463 300 T N -1.160 113.488 114.554 0.156 0.000 2.888 300 T HA 0.485 4.833 4.350 -0.003 0.000 0.284 300 T C 0.101 174.935 174.700 0.224 0.000 1.017 300 T CA -0.421 61.765 62.100 0.142 0.000 1.022 300 T CB 1.442 70.360 68.868 0.084 0.000 1.013 300 T HN 0.835 nan 8.240 nan 0.000 0.465 301 S N -0.239 115.590 115.700 0.215 0.000 2.575 301 S HA 0.489 4.957 4.470 -0.003 0.000 0.237 301 S C 1.746 176.419 174.600 0.120 0.000 0.975 301 S CA -0.246 58.073 58.200 0.199 0.000 0.960 301 S CB -0.217 63.149 63.200 0.276 0.000 0.822 301 S HN 1.749 nan 8.310 nan 0.000 0.472 302 G N 2.486 111.339 108.800 0.088 0.000 2.184 302 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.264 302 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.264 302 G C -0.141 174.793 174.900 0.056 0.000 0.975 302 G CA 0.358 45.495 45.100 0.062 0.000 0.642 302 G HN 0.717 nan 8.290 nan 0.000 0.536 303 D N -0.209 120.228 120.400 0.061 0.000 2.478 303 D HA 0.515 5.153 4.640 -0.003 0.000 0.269 303 D C 1.685 178.001 176.300 0.028 0.000 1.232 303 D CA 0.144 54.170 54.000 0.043 0.000 1.059 303 D CB -0.194 40.630 40.800 0.041 0.000 1.104 303 D HN 0.394 nan 8.370 nan 0.000 0.566 304 G N -1.112 107.698 108.800 0.016 0.000 2.534 304 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.217 304 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.217 304 G C 0.630 175.529 174.900 -0.001 0.000 1.128 304 G CA 0.063 45.168 45.100 0.008 0.000 0.784 304 G HN 0.377 nan 8.290 nan 0.000 0.542 305 N N 0.483 119.175 118.700 -0.013 0.000 2.305 305 N HA 0.157 4.895 4.740 -0.003 0.000 0.232 305 N C 0.430 175.919 175.510 -0.035 0.000 1.274 305 N CA 0.307 53.331 53.050 -0.043 0.000 0.870 305 N CB 0.475 38.906 38.487 -0.093 0.000 1.105 305 N HN 0.146 nan 8.380 nan 0.000 0.436 306 K N 0.290 120.658 120.400 -0.053 0.000 2.168 306 K HA 0.437 4.755 4.320 -0.003 0.000 0.258 306 K C -0.200 176.390 176.600 -0.017 0.000 1.010 306 K CA -0.571 55.698 56.287 -0.030 0.000 0.929 306 K CB 0.511 32.993 32.500 -0.031 0.000 0.998 306 K HN 0.636 nan 8.250 nan 0.000 0.479 307 A N 2.656 125.487 122.820 0.018 0.000 2.445 307 A HA 0.193 4.512 4.320 -0.003 0.000 0.242 307 A C -0.460 177.167 177.584 0.071 0.000 1.075 307 A CA 0.056 52.118 52.037 0.043 0.000 0.777 307 A CB -0.049 18.954 19.000 0.005 0.000 1.013 307 A HN 0.885 nan 8.150 nan 0.000 0.493 308 H N -0.606 118.268 119.070 -0.327 0.000 2.960 308 H HA 0.554 5.108 4.556 -0.003 0.000 0.338 308 H C -0.585 174.515 175.328 -0.379 0.000 1.261 308 H CA -1.106 54.771 56.048 -0.286 0.000 1.136 308 H CB 1.045 30.675 29.762 -0.220 0.000 1.875 308 H HN 0.528 nan 8.280 nan 0.000 0.550 309 K N -0.467 119.843 120.400 -0.150 0.000 2.365 309 K HA 0.151 4.470 4.320 -0.003 0.000 0.195 309 K C 0.016 176.725 176.600 0.181 0.000 1.079 309 K CA 0.052 56.343 56.287 0.006 0.000 0.979 309 K CB 0.767 33.334 32.500 0.112 0.000 0.929 309 K HN 0.490 nan 8.250 nan 0.000 0.523 310 E N 0.612 120.899 120.200 0.146 0.000 2.331 310 E HA 0.117 4.465 4.350 -0.003 0.000 0.272 310 E C -1.267 175.589 176.600 0.427 0.000 1.036 310 E CA -0.205 56.368 56.400 0.288 0.000 0.864 310 E CB 0.762 30.600 29.700 0.231 0.000 1.035 310 E HN -0.130 nan 8.360 nan 0.000 0.408 311 F N 1.600 121.742 119.950 0.319 0.000 2.536 311 F HA 0.599 5.124 4.527 -0.003 0.000 0.322 311 F C 0.085 175.972 175.800 0.145 0.000 1.144 311 F CA -0.248 57.916 58.000 0.273 0.000 0.924 311 F CB 1.164 40.379 39.000 0.359 0.000 1.181 311 F HN 0.559 nan 8.300 nan 0.000 0.438 312 G N 5.761 114.530 108.800 -0.051 0.000 2.350 312 G HA2 0.264 4.223 3.960 -0.003 0.000 0.282 312 G HA3 0.264 4.223 3.960 -0.003 0.000 0.282 312 G C -3.389 171.436 174.900 -0.124 0.000 1.314 312 G CA -0.803 44.089 45.100 -0.346 0.000 0.915 312 G HN 0.475 nan 8.290 nan 0.000 0.499 313 P HA 0.635 nan 4.420 nan 0.000 0.292 313 P C -0.917 176.253 177.300 -0.217 0.000 1.283 313 P CA -0.479 62.560 63.100 -0.102 0.000 0.835 313 P CB 0.822 32.531 31.700 0.015 0.000 1.017 314 F N 2.150 121.987 119.950 -0.188 0.000 2.495 314 F HA 0.059 4.585 4.527 -0.003 0.000 0.365 314 F C 1.470 177.143 175.800 -0.211 0.000 1.090 314 F CA 0.053 57.870 58.000 -0.307 0.000 1.235 314 F CB 0.247 39.050 39.000 -0.329 0.000 1.119 314 F HN 0.357 nan 8.300 nan 0.000 0.562 315 Y N 1.112 121.383 120.300 -0.049 0.000 2.571 315 Y HA 0.517 5.065 4.550 -0.003 0.000 0.275 315 Y C 1.186 177.005 175.900 -0.136 0.000 1.179 315 Y CA -1.058 56.979 58.100 -0.104 0.000 1.242 315 Y CB -0.901 37.469 38.460 -0.150 0.000 1.126 315 Y HN 0.752 nan 8.280 nan 0.000 0.524 316 G N 1.365 110.133 108.800 -0.053 0.000 2.698 316 G HA2 -0.410 3.548 3.960 -0.003 0.000 0.337 316 G HA3 -0.410 3.548 3.960 -0.003 0.000 0.337 316 G C 0.743 175.660 174.900 0.028 0.000 1.286 316 G CA 1.582 46.676 45.100 -0.009 0.000 1.000 316 G HN 1.015 nan 8.290 nan 0.000 0.547 317 S N -1.236 114.565 115.700 0.169 0.000 3.749 317 S HA -0.163 4.305 4.470 -0.003 0.000 0.348 317 S C 0.474 175.433 174.600 0.598 0.000 1.045 317 S CA 1.051 59.440 58.200 0.316 0.000 1.051 317 S CB -1.645 61.709 63.200 0.257 0.000 0.898 317 S HN 1.613 nan 8.310 nan 0.000 0.472 318 S N 1.102 117.074 115.700 0.453 0.000 2.572 318 S HA 0.591 5.060 4.470 -0.003 0.000 0.279 318 S C -0.033 174.839 174.600 0.453 0.000 1.341 318 S CA -0.034 58.435 58.200 0.449 0.000 1.043 318 S CB 0.354 63.727 63.200 0.287 0.000 0.887 318 S HN 0.702 nan 8.310 nan 0.000 0.516 319 Y N -1.310 119.171 120.300 0.301 0.000 2.744 319 Y HA 0.787 5.335 4.550 -0.003 0.000 0.330 319 Y C -1.521 174.487 175.900 0.180 0.000 1.263 319 Y CA -1.389 56.842 58.100 0.218 0.000 1.065 319 Y CB 0.703 39.284 38.460 0.202 0.000 1.306 319 Y HN 0.281 nan 8.280 nan 0.000 0.459 320 V N 1.573 121.733 119.914 0.409 0.000 2.588 320 V HA 0.855 4.973 4.120 -0.003 0.000 0.304 320 V C -0.487 175.895 176.094 0.481 0.000 1.042 320 V CA -0.492 62.015 62.300 0.345 0.000 0.877 320 V CB 1.357 33.409 31.823 0.382 0.000 0.996 320 V HN 1.098 nan 8.190 nan 0.000 0.425 321 A N 3.607 126.590 122.820 0.271 0.000 2.304 321 A HA 0.935 5.254 4.320 -0.003 0.000 0.323 321 A C 0.056 177.554 177.584 -0.143 0.000 1.195 321 A CA -0.204 51.907 52.037 0.122 0.000 0.826 321 A CB 1.240 20.278 19.000 0.063 0.000 1.184 321 A HN 1.289 nan 8.150 nan 0.000 0.496 322 A N 3.470 126.028 122.820 -0.437 0.000 2.306 322 A HA 0.800 5.118 4.320 -0.003 0.000 0.330 322 A C -1.595 175.612 177.584 -0.628 0.000 1.146 322 A CA -1.792 49.679 52.037 -0.944 0.000 0.827 322 A CB 0.563 18.822 19.000 -1.235 0.000 1.178 322 A HN 0.568 nan 8.150 nan 0.000 0.490 323 P HA -0.133 nan 4.420 nan 0.000 0.225 323 P C 0.294 177.579 177.300 -0.025 0.000 1.148 323 P CA 1.399 64.309 63.100 -0.316 0.000 0.779 323 P CB 0.066 31.586 31.700 -0.299 0.000 0.780 324 D N -1.216 119.167 120.400 -0.029 0.000 2.340 324 D HA 0.061 4.699 4.640 -0.003 0.000 0.220 324 D C 1.458 177.945 176.300 0.311 0.000 1.039 324 D CA 0.679 54.844 54.000 0.275 0.000 0.866 324 D CB -0.548 40.286 40.800 0.057 0.000 0.913 324 D HN 0.257 nan 8.370 nan 0.000 0.523 325 G N 0.257 109.093 108.800 0.060 0.000 2.213 325 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.226 325 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.226 325 G C 0.382 175.283 174.900 0.001 0.000 0.992 325 G CA 0.318 45.428 45.100 0.016 0.000 0.632 325 G HN 0.800 nan 8.290 nan 0.000 0.511 326 S N -0.013 115.681 115.700 -0.009 0.000 2.632 326 S HA 0.828 5.296 4.470 -0.003 0.000 0.267 326 S C 0.118 174.760 174.600 0.070 0.000 1.276 326 S CA 0.551 58.787 58.200 0.061 0.000 0.998 326 S CB 1.497 64.780 63.200 0.138 0.000 0.953 326 S HN 1.491 nan 8.310 nan 0.000 0.547 327 R N -0.362 120.283 120.500 0.243 0.000 2.663 327 R HA 0.532 4.870 4.340 -0.003 0.000 0.267 327 R C -1.060 175.413 176.300 0.288 0.000 1.038 327 R CA -0.745 55.554 56.100 0.332 0.000 0.886 327 R CB 0.704 31.108 30.300 0.173 0.000 1.249 327 R HN 0.500 nan 8.270 nan 0.000 0.463 328 T N 3.131 117.856 114.554 0.286 0.000 2.919 328 T HA 0.276 4.624 4.350 -0.003 0.000 0.302 328 T C -2.138 172.457 174.700 -0.175 0.000 1.031 328 T CA -1.061 60.956 62.100 -0.137 0.000 1.127 328 T CB 0.717 69.583 68.868 -0.002 0.000 0.952 328 T HN 0.406 nan 8.240 nan 0.000 0.540 329 P HA 0.094 nan 4.420 nan 0.000 0.270 329 P C -0.481 176.854 177.300 0.058 0.000 1.221 329 P CA -0.120 62.804 63.100 -0.294 0.000 0.788 329 P CB 0.404 31.868 31.700 -0.393 0.000 0.904 330 S N 0.231 116.045 115.700 0.191 0.000 2.617 330 S HA 0.303 4.771 4.470 -0.003 0.000 0.269 330 S C 0.563 175.320 174.600 0.262 0.000 1.292 330 S CA -0.540 57.848 58.200 0.314 0.000 1.010 330 S CB -0.055 63.361 63.200 0.360 0.000 0.944 330 S HN 0.210 nan 8.310 nan 0.000 0.536 331 L N 1.041 122.433 121.223 0.281 0.000 2.505 331 L HA 0.292 4.630 4.340 -0.003 0.000 0.226 331 L C 1.176 178.159 176.870 0.187 0.000 1.211 331 L CA -0.367 54.606 54.840 0.221 0.000 0.828 331 L CB 0.118 42.304 42.059 0.212 0.000 1.331 331 L HN 0.537 nan 8.230 nan 0.000 0.513 332 S N -0.818 114.973 115.700 0.152 0.000 2.573 332 S HA 0.043 4.511 4.470 -0.003 0.000 0.277 332 S C 1.107 175.782 174.600 0.126 0.000 1.346 332 S CA -0.169 58.106 58.200 0.125 0.000 1.034 332 S CB 0.498 63.762 63.200 0.107 0.000 0.879 332 S HN 0.482 nan 8.310 nan 0.000 0.528 333 R N 0.927 121.493 120.500 0.110 0.000 2.240 333 R HA 0.038 4.377 4.340 -0.003 0.000 0.203 333 R C 0.399 176.758 176.300 0.099 0.000 1.011 333 R CA 1.211 57.377 56.100 0.110 0.000 1.007 333 R CB -0.024 30.332 30.300 0.094 0.000 0.911 333 R HN 0.795 nan 8.270 nan 0.000 0.468 334 D N -0.511 119.941 120.400 0.087 0.000 2.516 334 D HA 0.001 4.639 4.640 -0.003 0.000 0.241 334 D C -0.030 176.314 176.300 0.072 0.000 1.246 334 D CA -0.168 53.877 54.000 0.076 0.000 0.808 334 D CB 0.142 40.983 40.800 0.068 0.000 1.147 334 D HN -0.074 nan 8.370 nan 0.000 0.527 335 K N 0.921 121.370 120.400 0.082 0.000 2.378 335 K HA 0.384 4.703 4.320 -0.003 0.000 0.252 335 K C -1.008 175.655 176.600 0.105 0.000 0.931 335 K CA -0.496 55.844 56.287 0.089 0.000 0.794 335 K CB 1.809 34.361 32.500 0.088 0.000 1.181 335 K HN -0.382 nan 8.250 nan 0.000 0.425 336 D N 1.481 121.948 120.400 0.112 0.000 2.478 336 D HA 0.314 4.953 4.640 -0.003 0.000 0.234 336 D C -0.037 176.384 176.300 0.201 0.000 1.154 336 D CA 1.139 55.211 54.000 0.118 0.000 0.874 336 D CB 1.050 41.910 40.800 0.100 0.000 1.198 336 D HN 0.726 nan 8.370 nan 0.000 0.455 337 G N 0.178 109.082 108.800 0.173 0.000 2.742 337 G HA2 0.478 4.437 3.960 -0.003 0.000 0.296 337 G HA3 0.478 4.437 3.960 -0.003 0.000 0.296 337 G C -1.946 173.080 174.900 0.209 0.000 1.436 337 G CA -0.706 44.548 45.100 0.257 0.000 0.928 337 G HN 0.367 nan 8.290 nan 0.000 0.520 338 L N 1.547 122.955 121.223 0.308 0.000 2.343 338 L HA 0.794 5.132 4.340 -0.003 0.000 0.278 338 L C -1.167 175.793 176.870 0.150 0.000 0.996 338 L CA -1.022 53.939 54.840 0.202 0.000 0.831 338 L CB 1.617 43.851 42.059 0.291 0.000 1.232 338 L HN 0.476 nan 8.230 nan 0.000 0.413 339 L N 6.527 127.825 121.223 0.125 0.000 2.262 339 L HA 0.601 4.939 4.340 -0.003 0.000 0.288 339 L C -1.047 175.877 176.870 0.089 0.000 1.035 339 L CA -0.108 54.809 54.840 0.129 0.000 0.820 339 L CB 1.371 43.538 42.059 0.180 0.000 1.204 339 L HN 0.448 nan 8.230 nan 0.000 0.424 340 V N 6.083 126.022 119.914 0.041 0.000 2.347 340 V HA 0.524 4.642 4.120 -0.003 0.000 0.280 340 V C -0.370 175.724 176.094 0.000 0.000 1.021 340 V CA -0.587 61.716 62.300 0.004 0.000 0.847 340 V CB 1.552 33.351 31.823 -0.040 0.000 0.990 340 V HN 0.522 nan 8.190 nan 0.000 0.444 341 V N 5.040 124.965 119.914 0.018 0.000 2.638 341 V HA 0.525 4.644 4.120 -0.003 0.000 0.306 341 V C -0.390 175.688 176.094 -0.026 0.000 1.052 341 V CA -0.371 61.931 62.300 0.004 0.000 0.885 341 V CB 1.978 33.837 31.823 0.060 0.000 0.999 341 V HN 1.005 nan 8.190 nan 0.000 0.424 342 E N 6.176 126.346 120.200 -0.051 0.000 2.175 342 E HA 0.677 5.025 4.350 -0.003 0.000 0.278 342 E C -1.720 174.872 176.600 -0.015 0.000 0.969 342 E CA -0.610 55.763 56.400 -0.044 0.000 0.796 342 E CB 1.692 31.367 29.700 -0.042 0.000 1.104 342 E HN 0.627 nan 8.360 nan 0.000 0.395 343 L N 1.317 122.517 121.223 -0.039 0.000 2.415 343 L HA 0.576 4.914 4.340 -0.003 0.000 0.256 343 L C -0.760 176.088 176.870 -0.037 0.000 1.010 343 L CA -1.130 53.695 54.840 -0.025 0.000 0.826 343 L CB 1.557 43.399 42.059 -0.361 0.000 1.405 343 L HN 0.274 nan 8.230 nan 0.000 0.410 344 D N 1.002 121.436 120.400 0.057 0.000 2.373 344 D HA 0.330 4.968 4.640 -0.003 0.000 0.227 344 D C 0.761 177.122 176.300 0.101 0.000 1.091 344 D CA -0.139 53.903 54.000 0.069 0.000 0.840 344 D CB 1.480 42.339 40.800 0.098 0.000 1.060 344 D HN 0.738 nan 8.370 nan 0.000 0.502 345 L N 3.446 124.706 121.223 0.061 0.000 2.349 345 L HA -0.190 4.148 4.340 -0.003 0.000 0.220 345 L C 1.330 178.303 176.870 0.171 0.000 1.130 345 L CA 0.560 55.474 54.840 0.122 0.000 0.791 345 L CB -0.170 41.941 42.059 0.086 0.000 0.918 345 L HN 0.371 nan 8.230 nan 0.000 0.444 346 N N -0.162 118.616 118.700 0.130 0.000 2.381 346 N HA -0.162 4.576 4.740 -0.003 0.000 0.182 346 N C 1.643 177.219 175.510 0.110 0.000 1.025 346 N CA 0.643 53.754 53.050 0.103 0.000 0.888 346 N CB -0.245 38.283 38.487 0.069 0.000 0.965 346 N HN 0.173 nan 8.380 nan 0.000 0.438 347 L N 0.589 121.907 121.223 0.157 0.000 2.187 347 L HA -0.146 4.192 4.340 -0.003 0.000 0.213 347 L C 1.797 178.718 176.870 0.085 0.000 1.100 347 L CA 1.169 56.080 54.840 0.118 0.000 0.765 347 L CB -0.567 41.588 42.059 0.161 0.000 0.904 347 L HN 0.159 nan 8.230 nan 0.000 0.437 348 C N -0.644 118.744 119.300 0.147 0.000 2.504 348 C HA -0.225 4.233 4.460 -0.003 0.000 0.285 348 C C 2.888 177.927 174.990 0.082 0.000 1.225 348 C CA 1.307 60.397 59.018 0.118 0.000 1.755 348 C CB -1.066 26.788 27.740 0.190 0.000 2.065 348 C HN 0.646 nan 8.230 nan 0.000 0.452 349 R N 0.761 121.310 120.500 0.082 0.000 2.103 349 R HA -0.241 4.098 4.340 -0.003 0.000 0.242 349 R C 2.166 178.485 176.300 0.032 0.000 1.142 349 R CA 2.124 58.258 56.100 0.055 0.000 0.960 349 R CB -0.526 29.805 30.300 0.051 0.000 0.858 349 R HN 0.653 nan 8.270 nan 0.000 0.439 350 Q N -0.214 119.599 119.800 0.022 0.000 2.077 350 Q HA -0.162 4.176 4.340 -0.003 0.000 0.206 350 Q C 2.226 178.213 176.000 -0.022 0.000 0.989 350 Q CA 2.064 57.859 55.803 -0.013 0.000 0.853 350 Q CB -0.043 28.675 28.738 -0.035 0.000 0.907 350 Q HN 0.243 nan 8.270 nan 0.000 0.418 351 V N 0.981 120.891 119.914 -0.008 0.000 2.358 351 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 351 V C 2.023 178.138 176.094 0.036 0.000 1.047 351 V CA 1.664 63.973 62.300 0.015 0.000 1.035 351 V CB -0.349 31.533 31.823 0.099 0.000 0.658 351 V HN 0.310 nan 8.190 nan 0.000 0.452 352 K N -0.291 120.129 120.400 0.033 0.000 2.103 352 K HA -0.225 4.093 4.320 -0.003 0.000 0.207 352 K C 1.771 178.359 176.600 -0.021 0.000 1.048 352 K CA 1.810 58.102 56.287 0.009 0.000 0.930 352 K CB -0.259 32.261 32.500 0.033 0.000 0.716 352 K HN 0.456 nan 8.250 nan 0.000 0.444 353 D N -0.326 120.074 120.400 -0.001 0.000 2.194 353 D HA -0.088 4.551 4.640 -0.003 0.000 0.204 353 D C 1.469 177.773 176.300 0.008 0.000 0.964 353 D CA 0.637 54.637 54.000 0.000 0.000 0.846 353 D CB -0.025 40.781 40.800 0.010 0.000 0.962 353 D HN 0.075 nan 8.370 nan 0.000 0.490 354 F N -0.471 119.361 119.950 -0.196 0.000 2.179 354 F HA -0.001 4.525 4.527 -0.002 0.000 0.292 354 F C 1.716 177.339 175.800 -0.296 0.000 1.089 354 F CA 0.884 58.713 58.000 -0.284 0.000 1.295 354 F CB -0.157 38.582 39.000 -0.435 0.000 1.041 354 F HN -0.071 nan 8.300 nan 0.000 0.487 355 W N 0.931 121.920 121.300 -0.520 0.000 2.576 355 W HA 0.269 4.929 4.660 -0.001 0.000 0.270 355 W C 1.709 177.788 176.519 -0.733 0.000 1.255 355 W CA 1.459 58.279 57.345 -0.875 0.000 1.314 355 W CB -1.229 27.409 29.460 -1.370 0.000 1.101 355 W HN 0.286 nan 8.180 nan 0.000 0.595 356 G N 0.843 109.475 108.800 -0.281 0.000 2.305 356 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.287 356 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.287 356 G C 0.601 175.470 174.900 -0.051 0.000 1.036 356 G CA 0.301 45.318 45.100 -0.139 0.000 0.887 356 G HN 0.325 nan 8.290 nan 0.000 0.505 357 F N -0.414 119.543 119.950 0.012 0.000 2.171 357 F HA -0.097 4.428 4.527 -0.002 0.000 0.300 357 F C 2.808 178.574 175.800 -0.056 0.000 1.090 357 F CA 1.149 59.117 58.000 -0.054 0.000 1.293 357 F CB -0.097 38.840 39.000 -0.105 0.000 1.013 357 F HN 0.186 nan 8.300 nan 0.000 0.486 358 R N 0.070 120.648 120.500 0.130 0.000 2.161 358 R HA -0.033 4.305 4.340 -0.003 0.000 0.213 358 R C 2.056 178.380 176.300 0.041 0.000 1.055 358 R CA 0.662 56.800 56.100 0.063 0.000 0.996 358 R CB -0.951 29.377 30.300 0.047 0.000 0.901 358 R HN 0.387 nan 8.270 nan 0.000 0.456 359 M N 1.684 121.305 119.600 0.036 0.000 2.279 359 M HA -0.103 4.376 4.480 -0.003 0.000 0.264 359 M C 0.853 177.170 176.300 0.028 0.000 1.062 359 M CA 1.931 57.244 55.300 0.023 0.000 1.099 359 M CB -0.001 32.604 32.600 0.008 0.000 1.394 359 M HN 0.110 nan 8.290 nan 0.000 0.426 360 T N -3.359 111.223 114.554 0.046 0.000 3.129 360 T HA 0.186 4.534 4.350 -0.003 0.000 0.267 360 T C 1.198 175.926 174.700 0.047 0.000 1.018 360 T CA -0.381 61.747 62.100 0.047 0.000 0.903 360 T CB 0.152 69.056 68.868 0.060 0.000 1.067 360 T HN 0.458 nan 8.240 nan 0.000 0.549 361 Q N 1.331 121.150 119.800 0.032 0.000 2.170 361 Q HA 0.068 4.406 4.340 -0.003 0.000 0.203 361 Q C 0.565 176.608 176.000 0.071 0.000 0.976 361 Q CA 0.455 56.257 55.803 -0.001 0.000 0.858 361 Q CB -0.172 28.548 28.738 -0.030 0.000 0.907 361 Q HN 0.461 nan 8.270 nan 0.000 0.433 362 R N 0.246 120.796 120.500 0.084 0.000 3.251 362 R HA -0.194 4.145 4.340 -0.003 0.000 0.249 362 R C 1.012 177.412 176.300 0.166 0.000 0.949 362 R CA 0.218 56.381 56.100 0.106 0.000 0.645 362 R CB -1.727 28.628 30.300 0.091 0.000 1.065 362 R HN 0.294 nan 8.270 nan 0.000 0.452 363 V N -3.094 116.868 119.914 0.081 0.000 2.392 363 V HA -0.160 3.958 4.120 -0.003 0.000 0.249 363 V C -0.712 175.387 176.094 0.008 0.000 1.059 363 V CA 1.465 63.790 62.300 0.042 0.000 1.051 363 V CB -1.038 30.773 31.823 -0.019 0.000 0.658 363 V HN 0.281 nan 8.190 nan 0.000 0.455 364 P HA -0.126 nan 4.420 nan 0.000 0.216 364 P C 2.033 179.288 177.300 -0.074 0.000 1.150 364 P CA 1.331 64.409 63.100 -0.036 0.000 0.837 364 P CB -0.121 31.562 31.700 -0.028 0.000 0.786 365 L N -1.830 119.330 121.223 -0.105 0.000 2.046 365 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 365 L C 2.169 178.830 176.870 -0.349 0.000 1.077 365 L CA 1.886 56.585 54.840 -0.234 0.000 0.747 365 L CB -1.183 40.677 42.059 -0.332 0.000 0.896 365 L HN -0.092 nan 8.230 nan 0.000 0.432 366 Y N -0.523 119.622 120.300 -0.259 0.000 2.395 366 Y HA 0.049 4.598 4.550 -0.003 0.000 0.293 366 Y C 2.519 178.050 175.900 -0.615 0.000 1.123 366 Y CA 0.887 58.678 58.100 -0.515 0.000 1.227 366 Y CB -0.618 37.453 38.460 -0.650 0.000 1.012 366 Y HN 0.305 nan 8.280 nan 0.000 0.552 367 A N -0.073 122.618 122.820 -0.215 0.000 1.969 367 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 367 A C 2.013 179.564 177.584 -0.055 0.000 1.169 367 A CA 1.882 53.843 52.037 -0.126 0.000 0.635 367 A CB -0.424 18.537 19.000 -0.065 0.000 0.810 367 A HN 0.384 nan 8.150 nan 0.000 0.445 368 E N 0.179 120.334 120.200 -0.074 0.000 2.072 368 E HA -0.060 4.288 4.350 -0.003 0.000 0.190 368 E C 2.148 178.736 176.600 -0.019 0.000 0.982 368 E CA 1.538 57.913 56.400 -0.041 0.000 0.803 368 E CB -0.263 29.405 29.700 -0.054 0.000 0.755 368 E HN 0.448 nan 8.360 nan 0.000 0.453 369 S N -0.350 115.322 115.700 -0.048 0.000 2.402 369 S HA -0.045 4.423 4.470 -0.003 0.000 0.229 369 S C 1.715 176.416 174.600 0.168 0.000 1.021 369 S CA 0.863 59.076 58.200 0.023 0.000 0.974 369 S CB -0.390 62.792 63.200 -0.030 0.000 0.800 369 S HN 0.329 nan 8.310 nan 0.000 0.484 370 F N 1.708 121.623 119.950 -0.059 0.000 2.206 370 F HA -0.044 4.481 4.527 -0.003 0.000 0.298 370 F C 2.544 178.272 175.800 -0.120 0.000 1.090 370 F CA 0.682 58.634 58.000 -0.080 0.000 1.323 370 F CB -0.078 38.911 39.000 -0.019 0.000 1.028 370 F HN 0.162 nan 8.300 nan 0.000 0.492 371 K N 1.024 121.493 120.400 0.115 0.000 2.057 371 K HA -0.221 4.098 4.320 -0.003 0.000 0.207 371 K C 1.970 178.546 176.600 -0.041 0.000 1.049 371 K CA 1.364 57.666 56.287 0.025 0.000 0.931 371 K CB -0.026 32.491 32.500 0.028 0.000 0.714 371 K HN -0.033 nan 8.250 nan 0.000 0.440 372 K N 0.735 121.105 120.400 -0.050 0.000 2.032 372 K HA -0.053 4.266 4.320 -0.003 0.000 0.209 372 K C 1.908 178.321 176.600 -0.311 0.000 1.048 372 K CA 1.636 57.877 56.287 -0.076 0.000 0.927 372 K CB -0.571 31.927 32.500 -0.004 0.000 0.712 372 K HN 0.327 nan 8.250 nan 0.000 0.441 373 A N 0.134 122.601 122.820 -0.588 0.000 2.015 373 A HA -0.128 4.191 4.320 -0.003 0.000 0.219 373 A C 2.058 179.233 177.584 -0.681 0.000 1.163 373 A CA 1.995 53.254 52.037 -1.297 0.000 0.646 373 A CB -0.671 17.760 19.000 -0.948 0.000 0.806 373 A HN 0.411 nan 8.150 nan 0.000 0.448 374 S N -0.473 115.023 115.700 -0.339 0.000 2.496 374 S HA 0.056 4.524 4.470 -0.003 0.000 0.224 374 S C 0.530 175.018 174.600 -0.187 0.000 0.996 374 S CA 0.096 58.170 58.200 -0.211 0.000 0.927 374 S CB -0.181 62.938 63.200 -0.136 0.000 0.774 374 S HN 0.603 nan 8.310 nan 0.000 0.524 375 E N 0.600 120.717 120.200 -0.138 0.000 2.392 375 E HA 0.204 4.552 4.350 -0.003 0.000 0.256 375 E C 0.891 177.464 176.600 -0.045 0.000 1.145 375 E CA -0.332 56.022 56.400 -0.077 0.000 0.929 375 E CB 0.363 30.078 29.700 0.024 0.000 0.998 375 E HN 0.325 nan 8.360 nan 0.000 0.442 376 H N 1.440 120.554 119.070 0.073 0.000 2.326 376 H HA -0.067 4.488 4.556 -0.003 0.000 0.301 376 H C 1.714 177.104 175.328 0.103 0.000 1.081 376 H CA 1.416 57.511 56.048 0.079 0.000 1.334 376 H CB -0.155 29.638 29.762 0.052 0.000 1.385 376 H HN 0.676 nan 8.280 nan 0.000 0.504 377 G N 0.677 109.609 108.800 0.219 0.000 3.155 377 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.213 377 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.213 377 G C 0.090 175.093 174.900 0.171 0.000 1.196 377 G CA -0.457 44.737 45.100 0.157 0.000 0.846 377 G HN 0.104 nan 8.290 nan 0.000 0.516 378 F N 1.841 121.811 119.950 0.034 0.000 2.590 378 F HA 0.293 4.819 4.527 -0.003 0.000 0.389 378 F C 0.442 176.253 175.800 0.018 0.000 1.049 378 F CA -0.732 57.279 58.000 0.019 0.000 1.199 378 F CB 0.418 39.421 39.000 0.005 0.000 1.058 378 F HN -0.107 nan 8.300 nan 0.000 0.556 379 K N 8.238 128.405 120.400 -0.388 0.000 2.389 379 K HA 0.350 4.669 4.320 -0.003 0.000 0.261 379 K C -2.342 173.804 176.600 -0.757 0.000 1.014 379 K CA -1.749 54.238 56.287 -0.500 0.000 0.920 379 K CB 1.025 33.414 32.500 -0.184 0.000 1.149 379 K HN 0.393 nan 8.250 nan 0.000 0.444 380 P HA -0.123 nan 4.420 nan 0.000 0.266 380 P C -0.630 176.552 177.300 -0.197 0.000 1.193 380 P CA -0.155 62.585 63.100 -0.600 0.000 0.770 380 P CB 0.497 31.977 31.700 -0.366 0.000 0.836 381 Q N 2.323 122.107 119.800 -0.027 0.000 3.026 381 Q HA 0.199 4.538 4.340 -0.003 0.000 0.258 381 Q C -0.784 175.211 176.000 -0.008 0.000 1.388 381 Q CA -0.061 55.744 55.803 0.003 0.000 1.000 381 Q CB -0.820 27.949 28.738 0.051 0.000 1.634 381 Q HN 0.412 nan 8.270 nan 0.000 0.571 382 I N 3.672 124.221 120.570 -0.035 0.000 2.377 382 I HA 0.331 4.500 4.170 -0.003 0.000 0.293 382 I C -0.234 175.870 176.117 -0.022 0.000 0.987 382 I CA -0.797 60.487 61.300 -0.027 0.000 1.185 382 I CB 1.553 39.529 38.000 -0.039 0.000 1.341 382 I HN 0.365 nan 8.210 nan 0.000 0.455 383 I N 6.111 126.673 120.570 -0.013 0.000 2.321 383 I HA 0.393 4.562 4.170 -0.003 0.000 0.291 383 I C -0.142 175.968 176.117 -0.012 0.000 0.998 383 I CA -0.721 60.572 61.300 -0.012 0.000 1.227 383 I CB 0.906 38.902 38.000 -0.008 0.000 1.368 383 I HN 0.494 nan 8.210 nan 0.000 0.466 384 K N 3.866 124.258 120.400 -0.013 0.000 2.168 384 K HA 0.375 4.693 4.320 -0.003 0.000 0.239 384 K C -0.381 176.213 176.600 -0.010 0.000 0.999 384 K CA -0.767 55.513 56.287 -0.012 0.000 0.900 384 K CB 1.273 33.764 32.500 -0.015 0.000 1.111 384 K HN 0.507 nan 8.250 nan 0.000 0.452 385 E N 0.590 120.785 120.200 -0.009 0.000 2.289 385 E HA 0.055 4.403 4.350 -0.003 0.000 0.278 385 E C -0.596 175.999 176.600 -0.007 0.000 1.032 385 E CA -0.133 56.262 56.400 -0.007 0.000 0.854 385 E CB 0.909 30.605 29.700 -0.006 0.000 1.046 385 E HN 0.368 nan 8.360 nan 0.000 0.409 386 T N 0.000 114.550 114.554 -0.007 0.000 3.816 386 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 386 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 386 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 386 T HN 0.000 nan 8.240 nan 0.000 0.658