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 3o4r_1_A DATA FIRST_RESID 25 DATA SEQUENCE TRRDPLANKV ALVTASTDGI GFAIARRLAQ DGAHVVVSSR KQQNVDQAVA DATA SEQUENCE TLQGEGLSVT GTVCHVGKAE DRERLVATAV KLHGGIDILV SNAAVNPFFG DATA SEQUENCE SIMDVTEEVW DKTLDINVKA PALMTKAVVP EMEKRGGGSV VIVSSIAAFS DATA SEQUENCE PSPGFSPYNV SKTALLGLTK TLAIELAPRN IRVNCLAPGL IKTSFSRMLW DATA SEQUENCE MDKEKEESMK ETLRIRRLGE PEDCAGIVSF LCSEDASYIT GETVVVGGGT DATA SEQUENCE PSRL 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.698 174.700 -0.003 0.000 1.109 25 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 25 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 26 R N 1.176 121.674 120.500 -0.004 0.000 2.458 26 R HA 0.723 5.066 4.340 0.005 0.000 0.303 26 R C 0.618 176.915 176.300 -0.005 0.000 1.013 26 R CA 0.748 56.846 56.100 -0.003 0.000 1.026 26 R CB -0.986 29.311 30.300 -0.003 0.000 0.948 26 R HN 1.832 nan 8.270 nan 0.000 0.417 27 R N 2.376 122.873 120.500 -0.005 0.000 2.539 27 R HA 0.313 4.656 4.340 0.005 0.000 0.275 27 R C -0.397 175.896 176.300 -0.011 0.000 1.077 27 R CA -0.244 55.851 56.100 -0.008 0.000 1.097 27 R CB 0.116 30.412 30.300 -0.007 0.000 1.018 27 R HN 0.905 nan 8.270 nan 0.000 0.483 28 D N 3.376 123.765 120.400 -0.019 0.000 2.425 28 D HA 0.102 4.745 4.640 0.005 0.000 0.247 28 D C -1.143 175.142 176.300 -0.025 0.000 1.147 28 D CA -1.414 52.570 54.000 -0.027 0.000 0.879 28 D CB 1.713 42.487 40.800 -0.043 0.000 1.179 28 D HN 0.411 nan 8.370 nan 0.000 0.456 29 P HA -0.024 nan 4.420 nan 0.000 0.225 29 P C 0.741 178.022 177.300 -0.031 0.000 1.156 29 P CA 0.648 63.739 63.100 -0.014 0.000 0.787 29 P CB 0.486 32.189 31.700 0.006 0.000 0.802 30 L N -0.887 120.308 121.223 -0.046 0.000 3.062 30 L HA 0.402 4.745 4.340 0.005 0.000 0.255 30 L C 0.609 177.432 176.870 -0.078 0.000 1.274 30 L CA -0.894 53.909 54.840 -0.062 0.000 1.047 30 L CB -0.236 41.779 42.059 -0.073 0.000 1.402 30 L HN -0.191 nan 8.230 nan 0.000 0.550 31 A N 0.948 123.730 122.820 -0.063 0.000 2.573 31 A HA 0.016 4.339 4.320 0.005 0.000 0.250 31 A C 0.969 178.521 177.584 -0.053 0.000 1.049 31 A CA 0.326 52.324 52.037 -0.064 0.000 0.767 31 A CB -0.224 18.755 19.000 -0.037 0.000 0.965 31 A HN 0.729 nan 8.150 nan 0.000 0.514 32 N N -0.243 118.416 118.700 -0.067 0.000 2.782 32 N HA -0.122 4.621 4.740 0.005 0.000 0.251 32 N C -0.481 175.044 175.510 0.025 0.000 1.101 32 N CA 1.558 54.615 53.050 0.013 0.000 0.764 32 N CB -0.996 37.512 38.487 0.035 0.000 1.122 32 N HN 0.756 nan 8.380 nan 0.000 0.561 33 K N 0.506 120.886 120.400 -0.032 0.000 2.123 33 K HA 0.672 4.995 4.320 0.005 0.000 0.248 33 K C 0.265 176.851 176.600 -0.023 0.000 0.969 33 K CA -0.668 55.607 56.287 -0.021 0.000 0.882 33 K CB 2.114 34.586 32.500 -0.046 0.000 1.080 33 K HN -0.108 nan 8.250 nan 0.000 0.441 34 V N 0.877 120.780 119.914 -0.018 0.000 2.487 34 V HA 0.603 4.726 4.120 0.005 0.000 0.298 34 V C -0.588 175.482 176.094 -0.041 0.000 1.028 34 V CA -0.977 61.295 62.300 -0.047 0.000 0.860 34 V CB 1.527 33.338 31.823 -0.021 0.000 0.991 34 V HN 0.869 nan 8.190 nan 0.000 0.427 35 A N 5.534 128.322 122.820 -0.053 0.000 2.371 35 A HA 0.905 5.228 4.320 0.005 0.000 0.311 35 A C -1.082 176.492 177.584 -0.016 0.000 1.068 35 A CA -0.577 51.440 52.037 -0.034 0.000 0.744 35 A CB 1.252 20.224 19.000 -0.047 0.000 1.239 35 A HN 0.780 nan 8.150 nan 0.000 0.435 36 L N 2.148 123.370 121.223 -0.003 0.000 2.309 36 L HA 0.639 4.982 4.340 0.005 0.000 0.282 36 L C -0.898 175.973 176.870 0.001 0.000 1.036 36 L CA -0.907 53.939 54.840 0.010 0.000 0.806 36 L CB 1.789 43.858 42.059 0.018 0.000 1.220 36 L HN 0.434 nan 8.230 nan 0.000 0.429 37 V N 0.974 120.892 119.914 0.006 0.000 2.443 37 V HA 0.299 4.422 4.120 0.005 0.000 0.293 37 V C 0.305 176.407 176.094 0.014 0.000 1.021 37 V CA -0.731 61.570 62.300 0.003 0.000 0.848 37 V CB 1.750 33.570 31.823 -0.005 0.000 0.998 37 V HN 0.882 nan 8.190 nan 0.000 0.424 38 T N 1.550 116.110 114.554 0.010 0.000 2.882 38 T HA 0.572 4.925 4.350 0.005 0.000 0.287 38 T C 0.824 175.529 174.700 0.009 0.000 1.014 38 T CA 0.249 62.356 62.100 0.012 0.000 1.049 38 T CB 1.384 70.257 68.868 0.008 0.000 1.001 38 T HN 2.270 nan 8.240 nan 0.000 0.525 39 A N 1.342 124.168 122.820 0.009 0.000 2.560 39 A HA -0.087 4.236 4.320 0.005 0.000 0.299 39 A C 1.004 178.608 177.584 0.032 0.000 1.484 39 A CA 0.706 52.747 52.037 0.007 0.000 0.749 39 A CB -2.404 16.584 19.000 -0.020 0.000 1.072 39 A HN 1.954 nan 8.150 nan 0.000 0.426 40 S N -1.505 114.233 115.700 0.062 0.000 2.624 40 S HA 0.371 4.844 4.470 0.005 0.000 0.246 40 S C 0.852 175.579 174.600 0.210 0.000 1.072 40 S CA 0.612 58.880 58.200 0.114 0.000 1.045 40 S CB -0.144 63.104 63.200 0.079 0.000 0.851 40 S HN 1.545 nan 8.310 nan 0.000 0.480 41 T N -2.856 111.785 114.554 0.144 0.000 3.069 41 T HA 0.301 4.654 4.350 0.005 0.000 0.252 41 T C -0.110 174.566 174.700 -0.041 0.000 1.053 41 T CA -0.024 62.140 62.100 0.106 0.000 0.964 41 T CB 0.102 68.997 68.868 0.044 0.000 1.005 41 T HN 0.307 nan 8.240 nan 0.000 0.532 42 D N -1.055 119.359 120.400 0.023 0.000 2.596 42 D HA 0.554 5.197 4.640 0.005 0.000 0.262 42 D C 0.864 177.221 176.300 0.095 0.000 1.210 42 D CA 0.774 54.750 54.000 -0.041 0.000 0.873 42 D CB 1.561 42.344 40.800 -0.028 0.000 1.408 42 D HN 0.280 nan 8.370 nan 0.000 0.441 43 G N 0.903 109.754 108.800 0.086 0.000 2.614 43 G HA2 -0.350 3.613 3.960 0.005 0.000 0.303 43 G HA3 -0.350 3.613 3.960 0.005 0.000 0.303 43 G C 1.505 176.479 174.900 0.124 0.000 1.270 43 G CA 0.630 45.792 45.100 0.103 0.000 0.988 43 G HN 0.590 nan 8.290 nan 0.000 0.551 44 I N 1.589 122.195 120.570 0.059 0.000 2.163 44 I HA -0.100 4.073 4.170 0.005 0.000 0.243 44 I C 3.133 179.276 176.117 0.043 0.000 1.085 44 I CA 2.030 63.350 61.300 0.033 0.000 1.347 44 I CB -0.800 37.192 38.000 -0.013 0.000 1.044 44 I HN 0.635 nan 8.210 nan 0.000 0.408 45 G N 0.437 109.266 108.800 0.049 0.000 2.418 45 G HA2 -0.311 3.652 3.960 0.005 0.000 0.217 45 G HA3 -0.311 3.652 3.960 0.005 0.000 0.217 45 G C 1.617 176.567 174.900 0.084 0.000 1.158 45 G CA 0.569 45.698 45.100 0.048 0.000 0.771 45 G HN 0.322 nan 8.290 nan 0.000 0.545 46 F N 2.432 122.377 119.950 -0.008 0.000 2.102 46 F HA 0.036 4.565 4.527 0.004 0.000 0.298 46 F C 2.821 178.619 175.800 -0.003 0.000 1.105 46 F CA 1.415 59.415 58.000 -0.001 0.000 1.239 46 F CB -0.365 38.639 39.000 0.005 0.000 0.991 46 F HN 0.227 nan 8.300 nan 0.000 0.474 47 A N 0.601 123.455 122.820 0.057 0.000 1.908 47 A HA -0.175 4.148 4.320 0.005 0.000 0.218 47 A C 2.311 179.831 177.584 -0.107 0.000 1.181 47 A CA 2.038 54.045 52.037 -0.049 0.000 0.627 47 A CB -1.242 17.779 19.000 0.035 0.000 0.818 47 A HN 0.519 nan 8.150 nan 0.000 0.445 48 I N -0.393 120.137 120.570 -0.065 0.000 2.179 48 I HA -0.274 3.899 4.170 0.005 0.000 0.242 48 I C 3.008 179.063 176.117 -0.104 0.000 1.088 48 I CA 1.005 62.266 61.300 -0.065 0.000 1.357 48 I CB -0.396 37.583 38.000 -0.035 0.000 1.051 48 I HN 0.362 nan 8.210 nan 0.000 0.409 49 A N 0.892 123.632 122.820 -0.133 0.000 1.892 49 A HA -0.288 4.035 4.320 0.005 0.000 0.218 49 A C 2.456 179.912 177.584 -0.213 0.000 1.188 49 A CA 2.115 54.059 52.037 -0.156 0.000 0.631 49 A CB -0.763 18.145 19.000 -0.153 0.000 0.822 49 A HN 0.386 nan 8.150 nan 0.000 0.447 50 R N -0.861 119.434 120.500 -0.342 0.000 2.083 50 R HA -0.208 4.135 4.340 0.005 0.000 0.237 50 R C 2.382 178.577 176.300 -0.175 0.000 1.137 50 R CA 1.961 57.875 56.100 -0.310 0.000 0.951 50 R CB -0.255 29.797 30.300 -0.413 0.000 0.851 50 R HN 0.395 nan 8.270 nan 0.000 0.434 51 R N 0.831 121.247 120.500 -0.141 0.000 2.081 51 R HA -0.037 4.306 4.340 0.005 0.000 0.235 51 R C 2.270 178.522 176.300 -0.079 0.000 1.131 51 R CA 1.523 57.570 56.100 -0.088 0.000 0.960 51 R CB -0.667 29.596 30.300 -0.061 0.000 0.856 51 R HN 0.325 nan 8.270 nan 0.000 0.436 52 L N -0.266 120.906 121.223 -0.084 0.000 2.042 52 L HA -0.144 4.199 4.340 0.005 0.000 0.210 52 L C 2.506 179.318 176.870 -0.097 0.000 1.076 52 L CA 1.524 56.316 54.840 -0.080 0.000 0.749 52 L CB -0.744 41.269 42.059 -0.077 0.000 0.893 52 L HN 0.329 nan 8.230 nan 0.000 0.432 53 A N -0.479 122.277 122.820 -0.107 0.000 1.873 53 A HA -0.231 4.092 4.320 0.005 0.000 0.215 53 A C 2.220 179.744 177.584 -0.101 0.000 1.186 53 A CA 1.397 53.367 52.037 -0.112 0.000 0.616 53 A CB -0.498 18.441 19.000 -0.102 0.000 0.823 53 A HN 0.449 nan 8.150 nan 0.000 0.442 54 Q N -0.469 119.278 119.800 -0.088 0.000 2.181 54 Q HA -0.184 4.159 4.340 0.005 0.000 0.205 54 Q C 0.548 176.510 176.000 -0.064 0.000 0.980 54 Q CA 1.419 57.181 55.803 -0.069 0.000 0.862 54 Q CB -0.153 28.548 28.738 -0.061 0.000 0.905 54 Q HN 0.538 nan 8.270 nan 0.000 0.429 55 D N -1.580 118.780 120.400 -0.067 0.000 2.319 55 D HA 0.102 4.745 4.640 0.005 0.000 0.230 55 D C 0.742 176.995 176.300 -0.079 0.000 1.094 55 D CA 0.756 54.721 54.000 -0.058 0.000 0.856 55 D CB 0.660 41.434 40.800 -0.042 0.000 0.915 55 D HN 0.416 nan 8.370 nan 0.000 0.517 56 G N -0.051 108.684 108.800 -0.109 0.000 2.179 56 G HA2 -0.142 3.821 3.960 0.005 0.000 0.220 56 G HA3 -0.142 3.821 3.960 0.005 0.000 0.220 56 G C 0.480 175.234 174.900 -0.243 0.000 0.990 56 G CA -0.030 44.980 45.100 -0.151 0.000 0.646 56 G HN 0.553 nan 8.290 nan 0.000 0.517 57 A N 0.929 123.619 122.820 -0.217 0.000 2.316 57 A HA 0.672 4.995 4.320 0.005 0.000 0.284 57 A C 0.268 177.651 177.584 -0.335 0.000 1.115 57 A CA -0.454 51.435 52.037 -0.247 0.000 0.812 57 A CB 0.259 19.174 19.000 -0.142 0.000 1.064 57 A HN 0.415 nan 8.150 nan 0.000 0.489 58 H N 1.013 119.970 119.070 -0.189 0.000 2.690 58 H HA 0.390 4.949 4.556 0.004 0.000 0.314 58 H C -0.566 174.593 175.328 -0.282 0.000 1.069 58 H CA 0.101 55.964 56.048 -0.309 0.000 1.436 58 H CB 0.832 30.183 29.762 -0.685 0.000 1.462 58 H HN 0.311 nan 8.280 nan 0.000 0.511 59 V N 4.141 124.016 119.914 -0.066 0.000 2.656 59 V HA 0.205 4.328 4.120 0.005 0.000 0.307 59 V C 0.000 176.112 176.094 0.030 0.000 1.051 59 V CA -0.891 61.387 62.300 -0.037 0.000 0.893 59 V CB 2.411 34.206 31.823 -0.046 0.000 0.999 59 V HN 0.447 nan 8.190 nan 0.000 0.426 60 V N 4.990 124.929 119.914 0.042 0.000 2.334 60 V HA 0.443 4.566 4.120 0.005 0.000 0.281 60 V C 0.100 176.225 176.094 0.052 0.000 1.016 60 V CA -0.564 61.780 62.300 0.074 0.000 0.832 60 V CB 1.605 33.485 31.823 0.095 0.000 0.999 60 V HN 0.764 nan 8.190 nan 0.000 0.439 61 V N 3.085 123.034 119.914 0.059 0.000 2.997 61 V HA 1.014 5.137 4.120 0.005 0.000 0.311 61 V C 0.105 176.238 176.094 0.064 0.000 1.066 61 V CA -0.129 62.209 62.300 0.063 0.000 1.039 61 V CB 1.670 33.548 31.823 0.092 0.000 1.081 61 V HN 1.059 nan 8.190 nan 0.000 0.467 62 S N 1.190 116.927 115.700 0.061 0.000 2.567 62 S HA 0.868 5.341 4.470 0.005 0.000 0.270 62 S C -0.583 174.044 174.600 0.045 0.000 1.152 62 S CA -0.034 58.198 58.200 0.052 0.000 0.835 62 S CB 1.310 64.538 63.200 0.046 0.000 1.115 62 S HN 2.486 nan 8.310 nan 0.000 0.459 63 S N 0.807 116.529 115.700 0.037 0.000 2.755 63 S HA 0.542 5.015 4.470 0.005 0.000 0.286 63 S C 0.248 174.861 174.600 0.020 0.000 1.207 63 S CA -1.017 57.194 58.200 0.018 0.000 0.892 63 S CB 0.705 63.915 63.200 0.017 0.000 1.240 63 S HN 0.772 nan 8.310 nan 0.000 0.525 64 R N 0.254 120.754 120.500 -0.001 0.000 2.093 64 R HA 0.233 4.576 4.340 0.005 0.000 0.224 64 R C -0.156 176.173 176.300 0.049 0.000 1.101 64 R CA 0.834 56.952 56.100 0.030 0.000 0.979 64 R CB -0.286 30.011 30.300 -0.004 0.000 0.877 64 R HN 0.373 nan 8.270 nan 0.000 0.441 65 K N 0.728 121.147 120.400 0.032 0.000 2.234 65 K HA 0.038 4.361 4.320 0.005 0.000 0.277 65 K C 0.412 177.028 176.600 0.027 0.000 1.038 65 K CA -0.177 56.128 56.287 0.030 0.000 0.888 65 K CB 1.739 34.251 32.500 0.020 0.000 1.091 65 K HN -0.179 nan 8.250 nan 0.000 0.467 66 Q N 1.470 121.287 119.800 0.029 0.000 2.170 66 Q HA -0.226 4.117 4.340 0.005 0.000 0.203 66 Q C 1.725 177.737 176.000 0.021 0.000 0.976 66 Q CA 2.028 57.847 55.803 0.027 0.000 0.858 66 Q CB 0.131 28.884 28.738 0.025 0.000 0.907 66 Q HN 0.596 nan 8.270 nan 0.000 0.433 67 Q N -0.937 118.873 119.800 0.016 0.000 2.291 67 Q HA -0.027 4.316 4.340 0.005 0.000 0.205 67 Q C 1.365 177.367 176.000 0.005 0.000 0.970 67 Q CA 1.389 57.198 55.803 0.010 0.000 0.876 67 Q CB -0.790 27.952 28.738 0.006 0.000 0.935 67 Q HN 0.589 nan 8.270 nan 0.000 0.455 68 N N 0.394 119.097 118.700 0.006 0.000 2.250 68 N HA 0.036 4.779 4.740 0.005 0.000 0.181 68 N C 1.840 177.356 175.510 0.011 0.000 1.017 68 N CA 1.349 54.397 53.050 -0.004 0.000 0.866 68 N CB -0.354 38.131 38.487 -0.003 0.000 0.985 68 N HN 0.336 nan 8.380 nan 0.000 0.429 69 V N 2.194 122.124 119.914 0.028 0.000 2.343 69 V HA -0.200 3.923 4.120 0.005 0.000 0.247 69 V C 1.656 177.779 176.094 0.049 0.000 1.051 69 V CA 1.660 63.988 62.300 0.046 0.000 1.036 69 V CB -0.436 31.414 31.823 0.045 0.000 0.654 69 V HN 0.222 nan 8.190 nan 0.000 0.451 70 D N 0.150 120.571 120.400 0.035 0.000 2.117 70 D HA -0.203 4.440 4.640 0.005 0.000 0.197 70 D C 2.336 178.659 176.300 0.038 0.000 0.987 70 D CA 1.700 55.721 54.000 0.036 0.000 0.829 70 D CB -0.328 40.487 40.800 0.025 0.000 0.961 70 D HN 0.739 nan 8.370 nan 0.000 0.460 71 Q N 0.882 120.695 119.800 0.022 0.000 2.079 71 Q HA -0.012 4.331 4.340 0.005 0.000 0.200 71 Q C 2.189 178.207 176.000 0.030 0.000 0.974 71 Q CA 1.478 57.287 55.803 0.010 0.000 0.840 71 Q CB -0.296 28.427 28.738 -0.025 0.000 0.898 71 Q HN 0.131 nan 8.270 nan 0.000 0.430 72 A N 1.347 124.194 122.820 0.044 0.000 1.902 72 A HA -0.105 4.218 4.320 0.005 0.000 0.217 72 A C 2.377 180.113 177.584 0.253 0.000 1.181 72 A CA 1.628 53.779 52.037 0.189 0.000 0.623 72 A CB -0.803 18.334 19.000 0.228 0.000 0.818 72 A HN 0.249 nan 8.150 nan 0.000 0.443 73 V N -0.253 119.749 119.914 0.147 0.000 2.358 73 V HA -0.194 3.929 4.120 0.005 0.000 0.246 73 V C 3.029 179.181 176.094 0.097 0.000 1.047 73 V CA 1.798 64.166 62.300 0.114 0.000 1.035 73 V CB -1.233 30.639 31.823 0.082 0.000 0.658 73 V HN 0.619 nan 8.190 nan 0.000 0.452 74 A N 0.027 122.897 122.820 0.082 0.000 1.858 74 A HA -0.228 4.094 4.320 0.005 0.000 0.216 74 A C 2.419 180.051 177.584 0.080 0.000 1.190 74 A CA 2.577 54.653 52.037 0.065 0.000 0.617 74 A CB -1.154 17.875 19.000 0.047 0.000 0.827 74 A HN 0.480 nan 8.150 nan 0.000 0.443 75 T N 0.660 115.278 114.554 0.106 0.000 2.635 75 T HA -0.164 4.189 4.350 0.005 0.000 0.267 75 T C 1.807 176.591 174.700 0.141 0.000 1.040 75 T CA 1.736 63.918 62.100 0.137 0.000 1.156 75 T CB -0.445 68.544 68.868 0.202 0.000 0.863 75 T HN 0.355 nan 8.240 nan 0.000 0.430 76 L N 0.407 121.723 121.223 0.155 0.000 2.156 76 L HA -0.048 4.295 4.340 0.005 0.000 0.208 76 L C 2.879 179.778 176.870 0.048 0.000 1.095 76 L CA 1.125 56.008 54.840 0.073 0.000 0.770 76 L CB -0.509 41.564 42.059 0.023 0.000 0.914 76 L HN 0.312 nan 8.230 nan 0.000 0.439 77 Q N -0.170 119.666 119.800 0.060 0.000 2.119 77 Q HA -0.113 4.229 4.340 0.005 0.000 0.201 77 Q C 2.319 178.344 176.000 0.042 0.000 0.972 77 Q CA 1.198 57.030 55.803 0.048 0.000 0.847 77 Q CB -0.326 28.442 28.738 0.051 0.000 0.903 77 Q HN 0.589 nan 8.270 nan 0.000 0.433 78 G N 1.410 110.238 108.800 0.047 0.000 2.507 78 G HA2 -0.288 3.675 3.960 0.005 0.000 0.221 78 G HA3 -0.288 3.675 3.960 0.005 0.000 0.221 78 G C 0.900 175.820 174.900 0.034 0.000 1.119 78 G CA 0.899 46.023 45.100 0.041 0.000 0.751 78 G HN 0.390 nan 8.290 nan 0.000 0.574 79 E N -0.232 119.987 120.200 0.032 0.000 2.489 79 E HA 0.315 4.668 4.350 0.005 0.000 0.193 79 E C 1.625 178.232 176.600 0.012 0.000 1.057 79 E CA 0.140 56.551 56.400 0.020 0.000 0.866 79 E CB 0.093 29.801 29.700 0.014 0.000 0.916 79 E HN 0.398 nan 8.360 nan 0.000 0.500 80 G N 1.502 110.313 108.800 0.017 0.000 2.143 80 G HA2 -0.289 3.674 3.960 0.005 0.000 0.248 80 G HA3 -0.289 3.674 3.960 0.005 0.000 0.248 80 G C 0.086 174.993 174.900 0.012 0.000 0.991 80 G CA -0.066 45.044 45.100 0.016 0.000 0.689 80 G HN 0.171 nan 8.290 nan 0.000 0.522 81 L N 0.592 121.820 121.223 0.008 0.000 2.357 81 L HA 0.565 4.908 4.340 0.005 0.000 0.273 81 L C 1.244 178.127 176.870 0.023 0.000 1.080 81 L CA -0.432 54.405 54.840 -0.005 0.000 0.803 81 L CB 1.778 43.819 42.059 -0.030 0.000 1.174 81 L HN 0.138 nan 8.230 nan 0.000 0.443 82 S N 2.325 118.041 115.700 0.026 0.000 3.900 82 S HA 0.308 4.781 4.470 0.005 0.000 0.248 82 S C -0.433 174.227 174.600 0.100 0.000 1.310 82 S CA -0.454 57.813 58.200 0.111 0.000 0.915 82 S CB -0.697 62.622 63.200 0.199 0.000 1.588 82 S HN 0.332 nan 8.310 nan 0.000 0.472 83 V N 4.258 124.225 119.914 0.089 0.000 2.638 83 V HA 0.653 4.776 4.120 0.005 0.000 0.306 83 V C 0.217 176.370 176.094 0.098 0.000 1.052 83 V CA -0.702 61.643 62.300 0.076 0.000 0.885 83 V CB 2.233 34.077 31.823 0.035 0.000 0.999 83 V HN 0.794 nan 8.190 nan 0.000 0.424 84 T N 0.987 115.609 114.554 0.113 0.000 2.864 84 T HA 0.951 5.304 4.350 0.005 0.000 0.289 84 T C -0.183 174.568 174.700 0.086 0.000 1.082 84 T CA -0.408 61.750 62.100 0.097 0.000 1.009 84 T CB 2.266 71.195 68.868 0.101 0.000 1.234 84 T HN 1.115 nan 8.240 nan 0.000 0.526 85 G N -1.037 107.806 108.800 0.070 0.000 2.695 85 G HA2 0.687 4.650 3.960 0.005 0.000 0.290 85 G HA3 0.687 4.650 3.960 0.005 0.000 0.290 85 G C -1.287 173.645 174.900 0.053 0.000 1.410 85 G CA -0.595 44.544 45.100 0.066 0.000 0.844 85 G HN 0.953 nan 8.290 nan 0.000 0.478 86 T N -1.313 113.271 114.554 0.051 0.000 2.830 86 T HA 0.450 4.803 4.350 0.005 0.000 0.322 86 T C -0.931 173.796 174.700 0.045 0.000 1.501 86 T CA -0.320 61.806 62.100 0.043 0.000 1.036 86 T CB 1.593 70.485 68.868 0.039 0.000 1.379 86 T HN 0.651 nan 8.240 nan 0.000 0.493 87 V N 2.233 122.174 119.914 0.043 0.000 2.572 87 V HA 0.438 4.561 4.120 0.005 0.000 0.291 87 V C 0.501 176.629 176.094 0.057 0.000 1.039 87 V CA -0.132 62.198 62.300 0.050 0.000 1.055 87 V CB 0.687 32.540 31.823 0.050 0.000 0.969 87 V HN 0.959 nan 8.190 nan 0.000 0.482 88 C N 6.365 125.704 119.300 0.065 0.000 2.982 88 C HA 0.296 4.759 4.460 0.005 0.000 0.372 88 C C -0.534 174.517 174.990 0.102 0.000 1.061 88 C CA -0.859 58.206 59.018 0.079 0.000 1.309 88 C CB 0.088 27.863 27.740 0.060 0.000 1.766 88 C HN 0.989 nan 8.230 nan 0.000 0.504 89 H N 4.537 123.624 119.070 0.028 0.000 2.864 89 H HA 0.231 4.789 4.556 0.004 0.000 0.281 89 H C 1.294 176.639 175.328 0.028 0.000 1.093 89 H CA 1.385 57.451 56.048 0.030 0.000 1.453 89 H CB 1.710 31.489 29.762 0.029 0.000 1.462 89 H HN 0.815 nan 8.280 nan 0.000 0.480 90 V N 3.098 123.118 119.914 0.177 0.000 2.720 90 V HA -0.058 4.064 4.120 0.005 0.000 0.256 90 V C 2.002 178.217 176.094 0.201 0.000 1.082 90 V CA 1.773 64.159 62.300 0.144 0.000 1.101 90 V CB -0.843 31.018 31.823 0.064 0.000 0.693 90 V HN 0.706 nan 8.190 nan 0.000 0.479 91 G N -0.034 109.008 108.800 0.403 0.000 2.679 91 G HA2 -0.005 3.958 3.960 0.005 0.000 0.212 91 G HA3 -0.005 3.958 3.960 0.005 0.000 0.212 91 G C 0.733 175.665 174.900 0.052 0.000 1.137 91 G CA -0.027 45.209 45.100 0.227 0.000 0.787 91 G HN 0.594 nan 8.290 nan 0.000 0.534 92 K N 0.473 120.902 120.400 0.047 0.000 2.339 92 K HA 0.522 4.845 4.320 0.005 0.000 0.264 92 K C 0.992 177.603 176.600 0.019 0.000 0.986 92 K CA -0.291 55.985 56.287 -0.018 0.000 0.866 92 K CB 1.907 34.375 32.500 -0.055 0.000 1.103 92 K HN -0.016 nan 8.250 nan 0.000 0.441 93 A N 3.745 126.571 122.820 0.010 0.000 1.940 93 A HA -0.243 4.080 4.320 0.005 0.000 0.219 93 A C 1.981 179.575 177.584 0.016 0.000 1.176 93 A CA 1.784 53.831 52.037 0.016 0.000 0.631 93 A CB -0.395 18.611 19.000 0.010 0.000 0.814 93 A HN 0.931 nan 8.150 nan 0.000 0.446 94 E N -0.050 120.155 120.200 0.010 0.000 2.058 94 E HA -0.278 4.075 4.350 0.005 0.000 0.194 94 E C 1.165 177.777 176.600 0.020 0.000 0.997 94 E CA 1.539 57.946 56.400 0.011 0.000 0.801 94 E CB -0.641 29.062 29.700 0.005 0.000 0.746 94 E HN 0.482 nan 8.360 nan 0.000 0.450 95 D N 1.054 121.471 120.400 0.028 0.000 2.117 95 D HA -0.113 4.529 4.640 0.005 0.000 0.197 95 D C 2.181 178.507 176.300 0.043 0.000 0.987 95 D CA 1.256 55.282 54.000 0.044 0.000 0.829 95 D CB -0.211 40.631 40.800 0.070 0.000 0.961 95 D HN 0.223 nan 8.370 nan 0.000 0.460 96 R N 0.455 120.981 120.500 0.043 0.000 2.073 96 R HA -0.091 4.252 4.340 0.005 0.000 0.234 96 R C 2.237 178.555 176.300 0.029 0.000 1.134 96 R CA 1.117 57.240 56.100 0.038 0.000 0.952 96 R CB -0.233 30.089 30.300 0.036 0.000 0.850 96 R HN 0.288 nan 8.270 nan 0.000 0.433 97 E N 0.150 120.365 120.200 0.024 0.000 2.106 97 E HA -0.137 4.216 4.350 0.005 0.000 0.192 97 E C 2.078 178.690 176.600 0.020 0.000 0.984 97 E CA 0.660 57.072 56.400 0.019 0.000 0.806 97 E CB 0.004 29.713 29.700 0.015 0.000 0.750 97 E HN 0.181 nan 8.360 nan 0.000 0.458 98 R N 0.552 121.065 120.500 0.021 0.000 2.096 98 R HA -0.145 4.197 4.340 0.005 0.000 0.235 98 R C 2.283 178.599 176.300 0.025 0.000 1.127 98 R CA 0.765 56.878 56.100 0.021 0.000 0.968 98 R CB -0.150 30.164 30.300 0.022 0.000 0.861 98 R HN 0.147 nan 8.270 nan 0.000 0.440 99 L N 0.528 121.769 121.223 0.031 0.000 2.046 99 L HA -0.140 4.203 4.340 0.005 0.000 0.208 99 L C 2.026 178.916 176.870 0.034 0.000 1.077 99 L CA 1.579 56.440 54.840 0.035 0.000 0.747 99 L CB -0.398 41.684 42.059 0.038 0.000 0.896 99 L HN -0.028 nan 8.230 nan 0.000 0.432 100 V N -0.064 119.868 119.914 0.029 0.000 2.358 100 V HA -0.246 3.876 4.120 0.005 0.000 0.246 100 V C 2.781 178.891 176.094 0.026 0.000 1.047 100 V CA 1.502 63.819 62.300 0.028 0.000 1.035 100 V CB -1.348 30.488 31.823 0.022 0.000 0.658 100 V HN 0.599 nan 8.190 nan 0.000 0.452 101 A N -0.160 122.672 122.820 0.020 0.000 1.877 101 A HA -0.238 4.085 4.320 0.005 0.000 0.216 101 A C 2.412 180.002 177.584 0.011 0.000 1.186 101 A CA 2.566 54.611 52.037 0.013 0.000 0.620 101 A CB -1.097 17.909 19.000 0.010 0.000 0.822 101 A HN 0.483 nan 8.150 nan 0.000 0.443 102 T N 0.392 114.955 114.554 0.015 0.000 2.665 102 T HA -0.132 4.221 4.350 0.005 0.000 0.268 102 T C 2.204 176.912 174.700 0.014 0.000 1.035 102 T CA 1.993 64.099 62.100 0.010 0.000 1.151 102 T CB -0.523 68.358 68.868 0.021 0.000 0.862 102 T HN 0.626 nan 8.240 nan 0.000 0.438 103 A N 0.742 123.591 122.820 0.049 0.000 1.898 103 A HA -0.031 4.291 4.320 0.005 0.000 0.216 103 A C 2.594 180.227 177.584 0.083 0.000 1.181 103 A CA 1.395 53.495 52.037 0.105 0.000 0.620 103 A CB -0.902 18.164 19.000 0.111 0.000 0.819 103 A HN 0.373 nan 8.150 nan 0.000 0.442 104 V N 0.133 120.073 119.914 0.044 0.000 2.358 104 V HA -0.217 3.906 4.120 0.005 0.000 0.246 104 V C 2.656 178.749 176.094 -0.001 0.000 1.047 104 V CA 2.213 64.530 62.300 0.030 0.000 1.035 104 V CB -0.892 30.943 31.823 0.019 0.000 0.658 104 V HN 0.649 nan 8.190 nan 0.000 0.452 105 K N 0.145 120.533 120.400 -0.021 0.000 2.002 105 K HA -0.176 4.147 4.320 0.005 0.000 0.209 105 K C 2.179 178.720 176.600 -0.099 0.000 1.048 105 K CA 1.906 58.165 56.287 -0.047 0.000 0.930 105 K CB -0.822 31.653 32.500 -0.042 0.000 0.714 105 K HN 0.415 nan 8.250 nan 0.000 0.438 106 L N 0.421 121.546 121.223 -0.163 0.000 2.056 106 L HA 0.027 4.370 4.340 0.005 0.000 0.207 106 L C 2.192 178.769 176.870 -0.489 0.000 1.078 106 L CA 2.097 56.715 54.840 -0.369 0.000 0.749 106 L CB -0.516 41.235 42.059 -0.513 0.000 0.901 106 L HN 0.535 nan 8.230 nan 0.000 0.433 107 H N -1.777 117.254 119.070 -0.065 0.000 2.874 107 H HA 0.385 4.943 4.556 0.003 0.000 0.264 107 H C 1.484 176.778 175.328 -0.057 0.000 1.007 107 H CA 0.627 56.617 56.048 -0.095 0.000 1.207 107 H CB 0.558 30.267 29.762 -0.088 0.000 1.487 107 H HN 0.374 nan 8.280 nan 0.000 0.505 108 G N 0.567 109.394 108.800 0.046 0.000 2.157 108 G HA2 -0.145 3.818 3.960 0.005 0.000 0.248 108 G HA3 -0.145 3.818 3.960 0.005 0.000 0.248 108 G C 0.597 175.519 174.900 0.037 0.000 0.979 108 G CA 0.388 45.504 45.100 0.028 0.000 0.650 108 G HN 0.881 nan 8.290 nan 0.000 0.529 109 G N -1.321 107.513 108.800 0.056 0.000 2.322 109 G HA2 0.575 4.537 3.960 0.005 0.000 0.295 109 G HA3 0.575 4.537 3.960 0.005 0.000 0.295 109 G C -1.582 173.347 174.900 0.049 0.000 1.369 109 G CA -0.326 44.800 45.100 0.043 0.000 0.821 109 G HN 0.891 nan 8.290 nan 0.000 0.536 110 I N 0.572 121.161 120.570 0.031 0.000 2.534 110 I HA 0.360 4.533 4.170 0.005 0.000 0.288 110 I C -0.500 175.623 176.117 0.009 0.000 1.077 110 I CA -0.774 60.539 61.300 0.022 0.000 1.051 110 I CB 2.475 40.488 38.000 0.022 0.000 1.234 110 I HN 0.555 nan 8.210 nan 0.000 0.425 111 D N 5.430 125.830 120.400 0.000 0.000 2.455 111 D HA 0.348 4.991 4.640 0.005 0.000 0.228 111 D C 0.220 176.509 176.300 -0.018 0.000 1.070 111 D CA 0.867 54.861 54.000 -0.009 0.000 0.881 111 D CB 1.759 42.551 40.800 -0.013 0.000 1.087 111 D HN 0.275 nan 8.370 nan 0.000 0.498 112 I N 1.334 121.893 120.570 -0.018 0.000 2.619 112 I HA 0.255 4.428 4.170 0.005 0.000 0.292 112 I C -1.496 174.611 176.117 -0.017 0.000 1.100 112 I CA -0.953 60.332 61.300 -0.024 0.000 1.043 112 I CB 3.135 41.114 38.000 -0.034 0.000 1.239 112 I HN -0.223 nan 8.210 nan 0.000 0.420 113 L N 7.657 128.870 121.223 -0.016 0.000 2.381 113 L HA 0.693 5.036 4.340 0.005 0.000 0.274 113 L C -1.371 175.490 176.870 -0.015 0.000 0.988 113 L CA -0.450 54.384 54.840 -0.011 0.000 0.824 113 L CB 1.891 43.947 42.059 -0.006 0.000 1.263 113 L HN 0.318 nan 8.230 nan 0.000 0.410 114 V N 3.882 123.789 119.914 -0.013 0.000 2.378 114 V HA 0.526 4.649 4.120 0.005 0.000 0.288 114 V C -0.044 176.043 176.094 -0.012 0.000 1.016 114 V CA -0.434 61.857 62.300 -0.015 0.000 0.840 114 V CB 1.475 33.288 31.823 -0.018 0.000 0.994 114 V HN 0.839 nan 8.190 nan 0.000 0.431 115 S N 3.901 119.592 115.700 -0.014 0.000 2.429 115 S HA 0.412 4.885 4.470 0.005 0.000 0.302 115 S C 0.434 175.019 174.600 -0.024 0.000 1.115 115 S CA -0.375 57.817 58.200 -0.014 0.000 1.095 115 S CB 0.500 63.693 63.200 -0.012 0.000 0.987 115 S HN 0.843 nan 8.310 nan 0.000 0.474 116 N N 3.501 122.184 118.700 -0.027 0.000 2.118 116 N HA 0.317 5.060 4.740 0.005 0.000 0.226 116 N C 0.026 175.498 175.510 -0.064 0.000 1.305 116 N CA 0.086 53.108 53.050 -0.046 0.000 0.890 116 N CB 0.659 39.123 38.487 -0.038 0.000 1.118 116 N HN 0.646 nan 8.380 nan 0.000 0.511 117 A N 0.499 123.294 122.820 -0.041 0.000 2.407 117 A HA 0.733 5.056 4.320 0.005 0.000 0.248 117 A C -0.019 177.550 177.584 -0.025 0.000 1.082 117 A CA 0.194 52.208 52.037 -0.039 0.000 0.785 117 A CB 0.336 19.320 19.000 -0.026 0.000 1.020 117 A HN 0.372 nan 8.150 nan 0.000 0.489 118 A N 0.910 123.732 122.820 0.004 0.000 2.594 118 A HA 0.622 4.945 4.320 0.005 0.000 0.295 118 A C -0.321 177.402 177.584 0.231 0.000 1.071 118 A CA 0.010 52.114 52.037 0.111 0.000 0.685 118 A CB 0.807 19.882 19.000 0.126 0.000 1.285 118 A HN 2.191 nan 8.150 nan 0.000 0.405 119 V N 0.209 120.276 119.914 0.254 0.000 2.530 119 V HA 0.382 4.505 4.120 0.005 0.000 0.282 119 V C -0.050 176.200 176.094 0.261 0.000 1.048 119 V CA -0.728 61.705 62.300 0.222 0.000 0.997 119 V CB 0.224 32.136 31.823 0.149 0.000 0.987 119 V HN 0.697 nan 8.190 nan 0.000 0.477 120 N N 6.628 125.415 118.700 0.145 0.000 2.417 120 N HA 0.241 4.984 4.740 0.005 0.000 0.272 120 N C -2.273 173.154 175.510 -0.138 0.000 1.304 120 N CA -0.416 52.559 53.050 -0.125 0.000 0.906 120 N CB 0.087 38.489 38.487 -0.141 0.000 1.135 120 N HN 0.728 nan 8.380 nan 0.000 0.483 121 P HA 0.151 nan 4.420 nan 0.000 0.286 121 P C -0.682 176.623 177.300 0.009 0.000 1.269 121 P CA -0.255 62.811 63.100 -0.058 0.000 0.787 121 P CB 0.251 31.919 31.700 -0.053 0.000 0.920 122 F N 2.851 122.790 119.950 -0.018 0.000 2.412 122 F HA 0.356 4.885 4.527 0.005 0.000 0.348 122 F C -0.045 175.689 175.800 -0.110 0.000 1.102 122 F CA -1.335 56.648 58.000 -0.028 0.000 1.196 122 F CB -0.153 38.817 39.000 -0.049 0.000 1.144 122 F HN 0.417 nan 8.300 nan 0.000 0.541 123 F N 3.994 123.775 119.950 -0.282 0.000 2.506 123 F HA 0.556 5.086 4.527 0.005 0.000 0.371 123 F C 0.387 175.975 175.800 -0.354 0.000 1.078 123 F CA 0.074 57.743 58.000 -0.552 0.000 1.195 123 F CB 0.554 39.278 39.000 -0.459 0.000 1.099 123 F HN 0.903 nan 8.300 nan 0.000 0.548 124 G N 3.315 111.690 108.800 -0.709 0.000 2.579 124 G HA2 0.349 4.312 3.960 0.005 0.000 0.292 124 G HA3 0.349 4.312 3.960 0.005 0.000 0.292 124 G C -1.549 173.101 174.900 -0.417 0.000 1.484 124 G CA -0.727 44.147 45.100 -0.376 0.000 0.813 124 G HN 0.727 nan 8.290 nan 0.000 0.515 125 S N -0.412 115.151 115.700 -0.228 0.000 2.568 125 S HA 0.101 4.573 4.470 0.005 0.000 0.282 125 S C 1.656 176.186 174.600 -0.117 0.000 1.338 125 S CA -0.218 57.886 58.200 -0.160 0.000 1.045 125 S CB 0.564 63.722 63.200 -0.071 0.000 0.873 125 S HN 0.936 nan 8.310 nan 0.000 0.516 126 I N 4.532 125.060 120.570 -0.071 0.000 2.567 126 I HA -0.101 4.072 4.170 0.005 0.000 0.257 126 I C 1.826 177.975 176.117 0.052 0.000 1.184 126 I CA 1.505 62.814 61.300 0.014 0.000 1.451 126 I CB -0.248 37.799 38.000 0.078 0.000 1.089 126 I HN 0.680 nan 8.210 nan 0.000 0.441 127 M N -0.786 118.825 119.600 0.019 0.000 2.476 127 M HA -0.073 4.410 4.480 0.005 0.000 0.262 127 M C 1.072 177.384 176.300 0.019 0.000 1.079 127 M CA 1.130 56.446 55.300 0.026 0.000 1.104 127 M CB -0.981 31.626 32.600 0.013 0.000 1.409 127 M HN 0.210 nan 8.290 nan 0.000 0.467 128 D N -0.311 120.087 120.400 -0.004 0.000 2.407 128 D HA 0.118 4.761 4.640 0.005 0.000 0.208 128 D C 0.175 176.463 176.300 -0.020 0.000 1.083 128 D CA 0.155 54.147 54.000 -0.012 0.000 0.844 128 D CB 1.179 41.962 40.800 -0.029 0.000 0.967 128 D HN 0.066 nan 8.370 nan 0.000 0.506 129 V N 2.880 122.779 119.914 -0.025 0.000 2.479 129 V HA 0.061 4.184 4.120 0.005 0.000 0.281 129 V C 1.126 177.254 176.094 0.056 0.000 1.031 129 V CA 0.028 62.295 62.300 -0.054 0.000 1.038 129 V CB 0.724 32.441 31.823 -0.177 0.000 0.981 129 V HN 0.193 nan 8.190 nan 0.000 0.478 130 T N 1.060 115.637 114.554 0.038 0.000 2.849 130 T HA 0.221 4.574 4.350 0.005 0.000 0.284 130 T C 1.070 175.885 174.700 0.191 0.000 1.004 130 T CA -0.169 61.988 62.100 0.095 0.000 1.021 130 T CB 1.164 70.064 68.868 0.052 0.000 1.013 130 T HN 0.737 nan 8.240 nan 0.000 0.527 131 E N 0.240 120.553 120.200 0.188 0.000 2.153 131 E HA -0.195 4.158 4.350 0.005 0.000 0.194 131 E C 1.647 178.360 176.600 0.188 0.000 0.988 131 E CA 1.366 57.896 56.400 0.217 0.000 0.811 131 E CB -0.093 29.677 29.700 0.117 0.000 0.746 131 E HN 0.797 nan 8.360 nan 0.000 0.466 132 E N -0.289 119.983 120.200 0.119 0.000 2.150 132 E HA -0.127 4.226 4.350 0.005 0.000 0.193 132 E C 2.035 178.685 176.600 0.084 0.000 0.985 132 E CA 1.084 57.537 56.400 0.089 0.000 0.814 132 E CB -0.015 29.718 29.700 0.056 0.000 0.752 132 E HN 0.126 nan 8.360 nan 0.000 0.466 133 V N -0.277 119.671 119.914 0.056 0.000 2.307 133 V HA -0.224 3.898 4.120 0.005 0.000 0.245 133 V C 1.768 177.861 176.094 -0.003 0.000 1.045 133 V CA 1.671 63.960 62.300 -0.018 0.000 1.024 133 V CB -0.646 31.103 31.823 -0.124 0.000 0.651 133 V HN 0.378 nan 8.190 nan 0.000 0.449 134 W N 0.523 121.841 121.300 0.029 0.000 2.335 134 W HA -0.179 4.482 4.660 0.002 0.000 0.311 134 W C 2.442 178.979 176.519 0.030 0.000 1.213 134 W CA 1.537 58.899 57.345 0.029 0.000 1.274 134 W CB -0.369 29.102 29.460 0.017 0.000 1.148 134 W HN 0.250 nan 8.180 nan 0.000 0.498 135 D N -0.120 120.439 120.400 0.266 0.000 2.097 135 D HA -0.187 4.456 4.640 0.005 0.000 0.195 135 D C 1.841 178.218 176.300 0.129 0.000 0.989 135 D CA 1.495 55.594 54.000 0.164 0.000 0.827 135 D CB -0.515 40.354 40.800 0.115 0.000 0.966 135 D HN 0.013 nan 8.370 nan 0.000 0.456 136 K N 0.214 120.680 120.400 0.110 0.000 2.097 136 K HA -0.033 4.290 4.320 0.005 0.000 0.205 136 K C 1.940 178.600 176.600 0.099 0.000 1.050 136 K CA 1.193 57.537 56.287 0.094 0.000 0.938 136 K CB -0.372 32.175 32.500 0.078 0.000 0.718 136 K HN -0.008 nan 8.250 nan 0.000 0.442 137 T N 1.089 115.700 114.554 0.095 0.000 2.737 137 T HA -0.055 4.298 4.350 0.005 0.000 0.265 137 T C 1.688 176.453 174.700 0.108 0.000 1.038 137 T CA 1.386 63.541 62.100 0.092 0.000 1.144 137 T CB -0.200 68.691 68.868 0.038 0.000 0.866 137 T HN 0.101 nan 8.240 nan 0.000 0.434 138 L N 1.038 122.347 121.223 0.143 0.000 2.083 138 L HA -0.116 4.227 4.340 0.005 0.000 0.209 138 L C 2.639 179.562 176.870 0.088 0.000 1.083 138 L CA 1.240 56.156 54.840 0.126 0.000 0.752 138 L CB -0.574 41.579 42.059 0.157 0.000 0.899 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 D N 0.746 121.201 120.400 0.090 0.000 2.077 139 D HA -0.197 4.446 4.640 0.005 0.000 0.193 139 D C 2.114 178.459 176.300 0.075 0.000 0.989 139 D CA 1.549 55.594 54.000 0.076 0.000 0.831 139 D CB 0.087 40.934 40.800 0.078 0.000 0.979 139 D HN 0.054 nan 8.370 nan 0.000 0.449 140 I N 0.784 121.408 120.570 0.090 0.000 2.286 140 I HA -0.150 4.022 4.170 0.005 0.000 0.245 140 I C 1.807 177.963 176.117 0.065 0.000 1.104 140 I CA 0.933 62.289 61.300 0.092 0.000 1.397 140 I CB -1.331 36.736 38.000 0.111 0.000 1.072 140 I HN 0.065 nan 8.210 nan 0.000 0.417 141 N N 0.082 118.819 118.700 0.061 0.000 2.376 141 N HA -0.031 4.711 4.740 0.005 0.000 0.177 141 N C 1.745 177.259 175.510 0.007 0.000 1.024 141 N CA 0.798 53.866 53.050 0.030 0.000 0.893 141 N CB 0.272 38.772 38.487 0.023 0.000 0.980 141 N HN 0.196 nan 8.380 nan 0.000 0.439 142 V N -0.225 119.702 119.914 0.021 0.000 2.948 142 V HA 0.111 4.234 4.120 0.005 0.000 0.234 142 V C 2.041 178.145 176.094 0.016 0.000 1.205 142 V CA 0.257 62.564 62.300 0.011 0.000 1.234 142 V CB -0.117 31.716 31.823 0.016 0.000 1.020 142 V HN 0.038 nan 8.190 nan 0.000 0.491 143 K N 1.126 121.543 120.400 0.029 0.000 2.025 143 K HA -0.115 4.208 4.320 0.005 0.000 0.207 143 K C 2.177 178.793 176.600 0.027 0.000 1.049 143 K CA 1.651 57.955 56.287 0.027 0.000 0.933 143 K CB -0.365 32.155 32.500 0.033 0.000 0.714 143 K HN 0.369 nan 8.250 nan 0.000 0.438 144 A N 1.819 124.661 122.820 0.037 0.000 1.892 144 A HA -0.119 4.204 4.320 0.005 0.000 0.218 144 A C -0.562 177.037 177.584 0.026 0.000 1.188 144 A CA 1.623 53.684 52.037 0.040 0.000 0.631 144 A CB -1.599 17.436 19.000 0.058 0.000 0.822 144 A HN 0.402 nan 8.150 nan 0.000 0.447 145 P HA -0.080 nan 4.420 nan 0.000 0.219 145 P C 1.605 178.908 177.300 0.005 0.000 1.150 145 P CA 1.786 64.889 63.100 0.006 0.000 0.814 145 P CB -0.186 31.511 31.700 -0.004 0.000 0.787 146 A N 0.465 123.288 122.820 0.005 0.000 1.877 146 A HA -0.139 4.184 4.320 0.005 0.000 0.216 146 A C 2.369 179.957 177.584 0.007 0.000 1.186 146 A CA 1.466 53.505 52.037 0.004 0.000 0.620 146 A CB -1.603 17.400 19.000 0.004 0.000 0.822 146 A HN 0.118 nan 8.150 nan 0.000 0.443 147 L N -1.776 119.454 121.223 0.012 0.000 2.156 147 L HA -0.123 4.220 4.340 0.005 0.000 0.208 147 L C 2.699 179.578 176.870 0.015 0.000 1.095 147 L CA 1.433 56.281 54.840 0.014 0.000 0.770 147 L CB -0.412 41.658 42.059 0.018 0.000 0.914 147 L HN 0.482 nan 8.230 nan 0.000 0.439 148 M N -0.267 119.343 119.600 0.016 0.000 2.200 148 M HA -0.121 4.362 4.480 0.005 0.000 0.265 148 M C 2.156 178.462 176.300 0.010 0.000 1.066 148 M CA 1.881 57.191 55.300 0.016 0.000 1.127 148 M CB -0.377 32.233 32.600 0.018 0.000 1.379 148 M HN 0.013 nan 8.290 nan 0.000 0.420 149 T N 0.333 114.890 114.554 0.006 0.000 2.708 149 T HA -0.190 4.163 4.350 0.005 0.000 0.266 149 T C 1.757 176.459 174.700 0.003 0.000 1.037 149 T CA 1.773 63.874 62.100 0.002 0.000 1.146 149 T CB -0.344 68.523 68.868 -0.002 0.000 0.865 149 T HN 0.463 nan 8.240 nan 0.000 0.435 150 K N 1.229 121.632 120.400 0.004 0.000 2.089 150 K HA -0.157 4.166 4.320 0.005 0.000 0.210 150 K C 2.407 179.011 176.600 0.006 0.000 1.048 150 K CA 1.524 57.814 56.287 0.004 0.000 0.926 150 K CB -0.361 32.142 32.500 0.005 0.000 0.714 150 K HN 0.304 nan 8.250 nan 0.000 0.448 151 A N 0.575 123.400 122.820 0.009 0.000 1.969 151 A HA -0.086 4.237 4.320 0.005 0.000 0.218 151 A C 2.112 179.702 177.584 0.010 0.000 1.169 151 A CA 1.632 53.676 52.037 0.010 0.000 0.635 151 A CB -0.455 18.554 19.000 0.014 0.000 0.810 151 A HN 0.334 nan 8.150 nan 0.000 0.445 152 V N -3.670 116.249 119.914 0.008 0.000 3.354 152 V HA 0.017 4.140 4.120 0.005 0.000 0.258 152 V C 2.000 178.097 176.094 0.005 0.000 1.159 152 V CA 1.107 63.412 62.300 0.008 0.000 1.125 152 V CB -0.637 31.190 31.823 0.007 0.000 0.774 152 V HN 0.122 nan 8.190 nan 0.000 0.464 153 V N 1.319 121.235 119.914 0.003 0.000 2.282 153 V HA -0.140 3.983 4.120 0.005 0.000 0.249 153 V C 0.504 176.599 176.094 0.002 0.000 1.057 153 V CA 3.126 65.427 62.300 0.001 0.000 1.032 153 V CB -1.694 30.129 31.823 -0.000 0.000 0.645 153 V HN 0.516 nan 8.190 nan 0.000 0.447 154 P HA -0.112 nan 4.420 nan 0.000 0.217 154 P C 1.608 178.911 177.300 0.005 0.000 1.150 154 P CA 1.152 64.254 63.100 0.004 0.000 0.832 154 P CB -0.012 31.690 31.700 0.004 0.000 0.787 155 E N -0.808 119.396 120.200 0.007 0.000 2.072 155 E HA -0.091 4.262 4.350 0.005 0.000 0.191 155 E C 2.049 178.653 176.600 0.007 0.000 0.985 155 E CA 1.164 57.569 56.400 0.009 0.000 0.801 155 E CB -0.752 28.955 29.700 0.013 0.000 0.750 155 E HN 0.332 nan 8.360 nan 0.000 0.452 156 M N 0.522 120.125 119.600 0.004 0.000 2.149 156 M HA -0.170 4.313 4.480 0.005 0.000 0.261 156 M C 2.123 178.423 176.300 0.000 0.000 1.064 156 M CA 1.344 56.645 55.300 0.001 0.000 1.102 156 M CB -0.329 32.270 32.600 -0.003 0.000 1.369 156 M HN 0.072 nan 8.290 nan 0.000 0.408 157 E N 0.576 120.776 120.200 0.001 0.000 2.070 157 E HA -0.224 4.129 4.350 0.005 0.000 0.197 157 E C 1.952 178.553 176.600 0.002 0.000 1.004 157 E CA 1.355 57.755 56.400 0.000 0.000 0.805 157 E CB -0.135 29.566 29.700 0.001 0.000 0.744 157 E HN 0.506 nan 8.360 nan 0.000 0.451 158 K N 0.258 120.660 120.400 0.003 0.000 2.113 158 K HA -0.138 4.185 4.320 0.005 0.000 0.208 158 K C 1.945 178.548 176.600 0.005 0.000 1.047 158 K CA 0.963 57.252 56.287 0.005 0.000 0.928 158 K CB -0.049 32.455 32.500 0.006 0.000 0.716 158 K HN 0.006 nan 8.250 nan 0.000 0.446 159 R N -0.539 119.964 120.500 0.005 0.000 2.299 159 R HA 0.026 4.369 4.340 0.005 0.000 0.197 159 R C 1.295 177.596 176.300 0.002 0.000 0.971 159 R CA 0.910 57.013 56.100 0.004 0.000 1.030 159 R CB 0.201 30.504 30.300 0.005 0.000 0.932 159 R HN 0.499 nan 8.270 nan 0.000 0.477 160 G N -0.053 108.747 108.800 0.001 0.000 2.157 160 G HA2 -0.190 3.773 3.960 0.005 0.000 0.239 160 G HA3 -0.190 3.773 3.960 0.005 0.000 0.239 160 G C 0.379 175.278 174.900 -0.003 0.000 0.982 160 G CA 0.206 45.305 45.100 -0.001 0.000 0.650 160 G HN 0.808 nan 8.290 nan 0.000 0.527 161 G N -2.226 106.571 108.800 -0.005 0.000 2.362 161 G HA2 0.695 4.658 3.960 0.005 0.000 0.288 161 G HA3 0.695 4.658 3.960 0.005 0.000 0.288 161 G C 0.104 174.997 174.900 -0.012 0.000 1.305 161 G CA 1.057 46.151 45.100 -0.009 0.000 0.910 161 G HN 2.325 nan 8.290 nan 0.000 0.518 162 G N -1.766 107.023 108.800 -0.018 0.000 2.428 162 G HA2 0.745 4.708 3.960 0.005 0.000 0.304 162 G HA3 0.745 4.708 3.960 0.005 0.000 0.304 162 G C -1.294 173.588 174.900 -0.031 0.000 1.303 162 G CA 0.906 45.992 45.100 -0.022 0.000 0.825 162 G HN 1.855 nan 8.290 nan 0.000 0.484 163 S N -1.303 114.377 115.700 -0.034 0.000 2.575 163 S HA 0.671 5.144 4.470 0.005 0.000 0.278 163 S C -1.085 173.495 174.600 -0.034 0.000 1.139 163 S CA -0.465 57.710 58.200 -0.042 0.000 0.954 163 S CB 1.580 64.745 63.200 -0.059 0.000 1.054 163 S HN 1.019 nan 8.310 nan 0.000 0.483 164 V N 4.766 124.661 119.914 -0.031 0.000 2.495 164 V HA 0.662 4.785 4.120 0.005 0.000 0.298 164 V C -0.653 175.426 176.094 -0.024 0.000 1.031 164 V CA -0.613 61.672 62.300 -0.024 0.000 0.871 164 V CB 1.833 33.645 31.823 -0.019 0.000 0.988 164 V HN 0.702 nan 8.190 nan 0.000 0.432 165 V N 6.131 126.032 119.914 -0.021 0.000 2.483 165 V HA 0.519 4.641 4.120 0.005 0.000 0.297 165 V C -0.329 175.755 176.094 -0.017 0.000 1.027 165 V CA -0.397 61.893 62.300 -0.017 0.000 0.855 165 V CB 1.826 33.640 31.823 -0.015 0.000 0.995 165 V HN 0.695 nan 8.190 nan 0.000 0.424 166 I N 4.588 125.147 120.570 -0.018 0.000 2.392 166 I HA 0.410 4.582 4.170 0.005 0.000 0.295 166 I C -0.294 175.806 176.117 -0.027 0.000 0.985 166 I CA -0.699 60.587 61.300 -0.024 0.000 1.221 166 I CB 1.984 39.968 38.000 -0.027 0.000 1.366 166 I HN 0.281 nan 8.210 nan 0.000 0.467 167 V N 6.038 125.929 119.914 -0.037 0.000 2.333 167 V HA 0.225 4.348 4.120 0.005 0.000 0.274 167 V C 0.350 176.405 176.094 -0.065 0.000 1.028 167 V CA 0.076 62.349 62.300 -0.044 0.000 0.851 167 V CB 0.885 32.676 31.823 -0.052 0.000 1.000 167 V HN 0.917 nan 8.190 nan 0.000 0.456 168 S N 3.845 119.506 115.700 -0.064 0.000 4.041 168 S HA 0.700 5.173 4.470 0.005 0.000 0.194 168 S C 0.296 174.846 174.600 -0.084 0.000 0.942 168 S CA 0.413 58.550 58.200 -0.105 0.000 1.642 168 S CB 1.304 64.429 63.200 -0.125 0.000 0.665 168 S HN 0.895 nan 8.310 nan 0.000 0.698 169 S N -1.302 114.354 115.700 -0.073 0.000 2.622 169 S HA 0.292 4.765 4.470 0.005 0.000 0.275 169 S C 0.073 174.696 174.600 0.037 0.000 1.112 169 S CA -0.189 58.010 58.200 -0.001 0.000 0.837 169 S CB 0.446 63.660 63.200 0.023 0.000 1.082 169 S HN 0.638 nan 8.310 nan 0.000 0.456 170 I N 3.812 124.451 120.570 0.116 0.000 2.399 170 I HA 0.017 4.190 4.170 0.005 0.000 0.254 170 I C 2.327 178.539 176.117 0.159 0.000 1.146 170 I CA 2.541 63.960 61.300 0.198 0.000 1.412 170 I CB -0.663 37.428 38.000 0.151 0.000 1.076 170 I HN 0.815 nan 8.210 nan 0.000 0.432 171 A N 0.484 123.362 122.820 0.096 0.000 2.024 171 A HA -0.156 4.167 4.320 0.005 0.000 0.220 171 A C 2.511 180.082 177.584 -0.022 0.000 1.164 171 A CA 1.705 53.788 52.037 0.076 0.000 0.643 171 A CB -1.223 17.861 19.000 0.140 0.000 0.806 171 A HN 0.570 nan 8.150 nan 0.000 0.451 172 A N -1.290 121.435 122.820 -0.158 0.000 1.978 172 A HA -0.011 4.312 4.320 0.005 0.000 0.220 172 A C 1.820 179.179 177.584 -0.375 0.000 1.170 172 A CA 1.745 53.571 52.037 -0.351 0.000 0.636 172 A CB -0.573 18.068 19.000 -0.597 0.000 0.810 172 A HN 0.523 nan 8.150 nan 0.000 0.448 173 F N -0.729 119.229 119.950 0.013 0.000 2.500 173 F HA 0.190 4.720 4.527 0.006 0.000 0.285 173 F C 0.844 176.661 175.800 0.029 0.000 1.088 173 F CA 0.638 58.649 58.000 0.018 0.000 1.432 173 F CB 0.149 39.158 39.000 0.015 0.000 1.131 173 F HN -0.067 nan 8.300 nan 0.000 0.582 174 S N 2.400 118.232 115.700 0.221 0.000 2.252 174 S HA 0.316 4.789 4.470 0.005 0.000 0.187 174 S C -2.648 172.028 174.600 0.126 0.000 1.587 174 S CA -1.069 57.224 58.200 0.155 0.000 1.215 174 S CB 0.501 63.788 63.200 0.145 0.000 1.085 174 S HN -0.116 nan 8.310 nan 0.000 0.466 175 P HA 0.316 nan 4.420 nan 0.000 0.279 175 P C -0.585 176.799 177.300 0.139 0.000 1.239 175 P CA -0.280 62.895 63.100 0.124 0.000 0.789 175 P CB 0.920 32.683 31.700 0.106 0.000 0.933 176 S N 3.898 119.709 115.700 0.185 0.000 2.578 176 S HA 0.477 4.950 4.470 0.005 0.000 0.283 176 S C -2.060 172.663 174.600 0.205 0.000 1.195 176 S CA -1.144 57.183 58.200 0.212 0.000 1.050 176 S CB 0.382 63.756 63.200 0.290 0.000 1.012 176 S HN 0.464 nan 8.310 nan 0.000 0.511 177 P HA 0.271 nan 4.420 nan 0.000 0.270 177 P C 0.875 178.042 177.300 -0.222 0.000 1.223 177 P CA 0.334 63.431 63.100 -0.004 0.000 0.785 177 P CB 0.296 31.999 31.700 0.005 0.000 0.923 178 G N 0.496 108.981 108.800 -0.525 0.000 2.234 178 G HA2 -0.252 3.711 3.960 0.005 0.000 0.235 178 G HA3 -0.252 3.711 3.960 0.005 0.000 0.235 178 G C 0.139 174.323 174.900 -1.193 0.000 0.997 178 G CA -0.197 44.114 45.100 -1.315 0.000 0.623 178 G HN 0.433 nan 8.290 nan 0.000 0.514 179 F N 1.875 121.651 119.950 -0.291 0.000 2.881 179 F HA 0.493 5.022 4.527 0.004 0.000 0.343 179 F C 1.741 177.495 175.800 -0.078 0.000 1.233 179 F CA 0.344 58.254 58.000 -0.150 0.000 1.262 179 F CB 0.811 39.793 39.000 -0.030 0.000 0.980 179 F HN 0.068 nan 8.300 nan 0.000 0.506 180 S N 1.492 117.163 115.700 -0.049 0.000 2.353 180 S HA -0.142 4.331 4.470 0.005 0.000 0.222 180 S C -0.417 174.124 174.600 -0.098 0.000 1.035 180 S CA 1.725 59.916 58.200 -0.015 0.000 1.025 180 S CB -0.770 62.436 63.200 0.011 0.000 0.902 180 S HN 0.260 nan 8.310 nan 0.000 0.440 181 P HA -0.146 nan 4.420 nan 0.000 0.215 181 P C 1.253 178.489 177.300 -0.107 0.000 1.157 181 P CA 1.102 63.804 63.100 -0.664 0.000 0.874 181 P CB -0.107 31.061 31.700 -0.886 0.000 0.790 182 Y N 0.715 120.955 120.300 -0.100 0.000 2.128 182 Y HA -0.246 4.307 4.550 0.005 0.000 0.284 182 Y C 1.995 177.911 175.900 0.028 0.000 1.154 182 Y CA 1.698 59.804 58.100 0.011 0.000 1.149 182 Y CB -0.952 37.552 38.460 0.072 0.000 0.976 182 Y HN -0.129 nan 8.280 nan 0.000 0.505 183 N N 0.092 118.859 118.700 0.111 0.000 2.043 183 N HA -0.203 4.540 4.740 0.005 0.000 0.193 183 N C 2.028 177.513 175.510 -0.042 0.000 1.037 183 N CA 1.937 55.002 53.050 0.026 0.000 0.851 183 N CB -0.929 37.630 38.487 0.119 0.000 1.027 183 N HN 0.318 nan 8.380 nan 0.000 0.422 184 V N 1.598 121.537 119.914 0.041 0.000 2.324 184 V HA -0.254 3.869 4.120 0.005 0.000 0.250 184 V C 2.567 178.665 176.094 0.006 0.000 1.060 184 V CA 2.159 64.505 62.300 0.076 0.000 1.042 184 V CB -0.902 31.072 31.823 0.252 0.000 0.650 184 V HN 0.497 nan 8.190 nan 0.000 0.450 185 S N -0.474 115.208 115.700 -0.030 0.000 2.383 185 S HA -0.177 4.296 4.470 0.005 0.000 0.227 185 S C 1.973 176.479 174.600 -0.156 0.000 1.026 185 S CA 0.872 59.032 58.200 -0.066 0.000 0.981 185 S CB -0.305 62.861 63.200 -0.057 0.000 0.818 185 S HN 0.456 nan 8.310 nan 0.000 0.472 186 K N 1.364 121.598 120.400 -0.276 0.000 2.097 186 K HA 0.058 4.381 4.320 0.005 0.000 0.205 186 K C 2.341 178.798 176.600 -0.238 0.000 1.050 186 K CA 1.559 57.668 56.287 -0.296 0.000 0.938 186 K CB -1.441 30.808 32.500 -0.418 0.000 0.718 186 K HN 0.524 nan 8.250 nan 0.000 0.442 187 T N 1.625 116.056 114.554 -0.204 0.000 2.746 187 T HA -0.118 4.235 4.350 0.005 0.000 0.267 187 T C 1.999 176.612 174.700 -0.144 0.000 1.039 187 T CA 1.465 63.444 62.100 -0.202 0.000 1.142 187 T CB -0.276 68.510 68.868 -0.137 0.000 0.866 187 T HN 0.304 nan 8.240 nan 0.000 0.444 188 A N 1.502 124.266 122.820 -0.095 0.000 1.948 188 A HA -0.062 4.261 4.320 0.005 0.000 0.220 188 A C 2.275 179.817 177.584 -0.071 0.000 1.177 188 A CA 1.330 53.330 52.037 -0.061 0.000 0.636 188 A CB -0.963 18.019 19.000 -0.031 0.000 0.815 188 A HN 0.510 nan 8.150 nan 0.000 0.449 189 L N -0.574 120.593 121.223 -0.094 0.000 2.265 189 L HA -0.156 4.187 4.340 0.005 0.000 0.215 189 L C 2.378 179.197 176.870 -0.084 0.000 1.117 189 L CA 0.602 55.391 54.840 -0.085 0.000 0.782 189 L CB -0.505 41.494 42.059 -0.099 0.000 0.914 189 L HN 0.414 nan 8.230 nan 0.000 0.441 190 L N -0.587 120.565 121.223 -0.118 0.000 2.046 190 L HA -0.126 4.217 4.340 0.005 0.000 0.208 190 L C 2.674 179.514 176.870 -0.050 0.000 1.077 190 L CA 1.453 56.235 54.840 -0.096 0.000 0.747 190 L CB -1.210 40.752 42.059 -0.162 0.000 0.896 190 L HN 0.305 nan 8.230 nan 0.000 0.432 191 G N 0.160 108.930 108.800 -0.051 0.000 2.408 191 G HA2 -0.241 3.721 3.960 0.005 0.000 0.217 191 G HA3 -0.241 3.721 3.960 0.005 0.000 0.217 191 G C 1.593 176.478 174.900 -0.025 0.000 1.150 191 G CA 0.505 45.587 45.100 -0.030 0.000 0.776 191 G HN 0.195 nan 8.290 nan 0.000 0.542 192 L N 1.117 122.322 121.223 -0.030 0.000 2.046 192 L HA -0.015 4.328 4.340 0.005 0.000 0.208 192 L C 2.897 179.755 176.870 -0.021 0.000 1.077 192 L CA 2.516 57.342 54.840 -0.023 0.000 0.747 192 L CB -0.940 41.103 42.059 -0.025 0.000 0.896 192 L HN 0.181 nan 8.230 nan 0.000 0.432 193 T N -0.374 114.166 114.554 -0.024 0.000 2.708 193 T HA -0.159 4.194 4.350 0.005 0.000 0.266 193 T C 1.926 176.617 174.700 -0.015 0.000 1.037 193 T CA 1.418 63.507 62.100 -0.019 0.000 1.146 193 T CB -0.158 68.700 68.868 -0.016 0.000 0.865 193 T HN 0.205 nan 8.240 nan 0.000 0.435 194 K N 0.708 121.100 120.400 -0.013 0.000 2.026 194 K HA -0.044 4.279 4.320 0.005 0.000 0.208 194 K C 2.651 179.243 176.600 -0.013 0.000 1.048 194 K CA 1.328 57.609 56.287 -0.010 0.000 0.929 194 K CB -1.074 31.424 32.500 -0.005 0.000 0.713 194 K HN 0.292 nan 8.250 nan 0.000 0.439 195 T N 1.429 115.975 114.554 -0.013 0.000 2.821 195 T HA 0.000 4.353 4.350 0.005 0.000 0.267 195 T C 1.982 176.674 174.700 -0.013 0.000 1.046 195 T CA 0.679 62.772 62.100 -0.012 0.000 1.139 195 T CB -0.028 68.834 68.868 -0.011 0.000 0.871 195 T HN 0.067 nan 8.240 nan 0.000 0.454 196 L N 0.563 121.778 121.223 -0.014 0.000 2.093 196 L HA 0.050 4.393 4.340 0.005 0.000 0.208 196 L C 3.048 179.908 176.870 -0.017 0.000 1.085 196 L CA 1.093 55.924 54.840 -0.014 0.000 0.755 196 L CB -0.605 41.446 42.059 -0.014 0.000 0.904 196 L HN 0.259 nan 8.230 nan 0.000 0.435 197 A N 0.499 123.307 122.820 -0.020 0.000 1.902 197 A HA -0.189 4.134 4.320 0.005 0.000 0.217 197 A C 2.193 179.762 177.584 -0.027 0.000 1.181 197 A CA 1.602 53.623 52.037 -0.026 0.000 0.623 197 A CB -0.599 18.383 19.000 -0.030 0.000 0.818 197 A HN 0.349 nan 8.150 nan 0.000 0.443 198 I N -0.570 119.987 120.570 -0.022 0.000 2.202 198 I HA -0.211 3.962 4.170 0.005 0.000 0.242 198 I C 2.516 178.623 176.117 -0.016 0.000 1.091 198 I CA 1.369 62.657 61.300 -0.020 0.000 1.368 198 I CB -0.424 37.566 38.000 -0.016 0.000 1.058 198 I HN 0.370 nan 8.210 nan 0.000 0.410 199 E N 0.719 120.911 120.200 -0.014 0.000 2.110 199 E HA -0.175 4.178 4.350 0.005 0.000 0.193 199 E C 2.125 178.719 176.600 -0.011 0.000 0.988 199 E CA 1.224 57.618 56.400 -0.011 0.000 0.804 199 E CB -0.071 29.624 29.700 -0.009 0.000 0.745 199 E HN 0.518 nan 8.360 nan 0.000 0.458 200 L N 0.001 121.216 121.223 -0.013 0.000 2.567 200 L HA 0.158 4.501 4.340 0.005 0.000 0.225 200 L C 2.328 179.189 176.870 -0.014 0.000 1.119 200 L CA -0.041 54.792 54.840 -0.012 0.000 0.871 200 L CB -0.128 41.924 42.059 -0.013 0.000 1.036 200 L HN 0.036 nan 8.230 nan 0.000 0.459 201 A N 1.506 124.316 122.820 -0.017 0.000 1.917 201 A HA -0.130 4.193 4.320 0.005 0.000 0.219 201 A C -0.084 177.494 177.584 -0.010 0.000 1.182 201 A CA 1.632 53.658 52.037 -0.018 0.000 0.633 201 A CB -1.642 17.344 19.000 -0.023 0.000 0.819 201 A HN 0.278 nan 8.150 nan 0.000 0.448 202 P HA -0.090 nan 4.420 nan 0.000 0.225 202 P C 0.990 178.289 177.300 -0.003 0.000 1.148 202 P CA 0.908 64.005 63.100 -0.003 0.000 0.779 202 P CB -0.061 31.637 31.700 -0.003 0.000 0.780 203 R N -1.341 119.156 120.500 -0.005 0.000 2.320 203 R HA 0.113 4.456 4.340 0.005 0.000 0.211 203 R C 0.291 176.588 176.300 -0.005 0.000 0.931 203 R CA -0.014 56.083 56.100 -0.004 0.000 1.071 203 R CB -0.745 29.552 30.300 -0.005 0.000 1.025 203 R HN 0.028 nan 8.270 nan 0.000 0.495 204 N N 0.813 119.509 118.700 -0.006 0.000 2.735 204 N HA -0.186 4.557 4.740 0.005 0.000 0.248 204 N C -1.196 174.307 175.510 -0.013 0.000 1.083 204 N CA 0.566 53.612 53.050 -0.007 0.000 0.703 204 N CB -0.960 37.526 38.487 -0.003 0.000 1.005 204 N HN 0.256 nan 8.380 nan 0.000 0.550 205 I N 1.004 121.565 120.570 -0.015 0.000 2.339 205 I HA 0.275 4.448 4.170 0.005 0.000 0.290 205 I C 0.716 176.817 176.117 -0.026 0.000 0.994 205 I CA -0.666 60.623 61.300 -0.020 0.000 1.191 205 I CB 1.236 39.227 38.000 -0.016 0.000 1.343 205 I HN 0.003 nan 8.210 nan 0.000 0.458 206 R N 4.920 125.400 120.500 -0.034 0.000 2.410 206 R HA 0.674 5.017 4.340 0.005 0.000 0.288 206 R C -1.086 175.191 176.300 -0.038 0.000 1.051 206 R CA -0.659 55.416 56.100 -0.042 0.000 1.021 206 R CB 1.783 32.051 30.300 -0.055 0.000 1.032 206 R HN 0.337 nan 8.270 nan 0.000 0.481 207 V N 3.460 123.353 119.914 -0.036 0.000 2.524 207 V HA 0.332 4.455 4.120 0.005 0.000 0.297 207 V C -0.605 175.474 176.094 -0.025 0.000 1.035 207 V CA -0.942 61.341 62.300 -0.028 0.000 0.867 207 V CB 1.500 33.309 31.823 -0.023 0.000 1.004 207 V HN 0.785 nan 8.190 nan 0.000 0.426 208 N N 1.712 120.400 118.700 -0.020 0.000 2.577 208 N HA 0.684 5.427 4.740 0.005 0.000 0.285 208 N C -1.393 174.116 175.510 -0.002 0.000 1.309 208 N CA -0.358 52.688 53.050 -0.008 0.000 0.798 208 N CB 2.397 40.881 38.487 -0.006 0.000 1.463 208 N HN 0.689 nan 8.380 nan 0.000 0.518 209 C N 1.088 120.396 119.300 0.012 0.000 2.609 209 C HA 0.614 5.077 4.460 0.005 0.000 0.313 209 C C -1.127 173.881 174.990 0.029 0.000 1.175 209 C CA -0.721 58.304 59.018 0.013 0.000 1.434 209 C CB 0.233 27.979 27.740 0.011 0.000 2.005 209 C HN 0.643 nan 8.230 nan 0.000 0.471 210 L N 5.830 127.064 121.223 0.018 0.000 2.282 210 L HA 0.771 5.114 4.340 0.005 0.000 0.288 210 L C 0.113 177.000 176.870 0.028 0.000 1.033 210 L CA 0.100 54.956 54.840 0.026 0.000 0.807 210 L CB 1.294 43.360 42.059 0.012 0.000 1.209 210 L HN 0.873 nan 8.230 nan 0.000 0.423 211 A N 7.009 129.865 122.820 0.059 0.000 2.664 211 A HA 0.724 5.047 4.320 0.005 0.000 0.338 211 A C -2.635 174.992 177.584 0.072 0.000 1.280 211 A CA -1.381 50.702 52.037 0.078 0.000 0.809 211 A CB -0.276 18.831 19.000 0.178 0.000 1.114 211 A HN 0.588 nan 8.150 nan 0.000 0.479 212 P HA 0.302 nan 4.420 nan 0.000 0.275 212 P C 0.928 178.258 177.300 0.051 0.000 1.228 212 P CA 0.248 63.368 63.100 0.033 0.000 0.786 212 P CB 1.193 32.900 31.700 0.011 0.000 0.927 213 G N 1.800 110.625 108.800 0.041 0.000 2.580 213 G HA2 0.241 4.204 3.960 0.005 0.000 0.225 213 G HA3 0.241 4.204 3.960 0.005 0.000 0.225 213 G C -0.690 174.232 174.900 0.037 0.000 1.521 213 G CA -0.349 44.778 45.100 0.045 0.000 1.068 213 G HN 0.498 nan 8.290 nan 0.000 0.564 214 L N 1.040 122.279 121.223 0.026 0.000 2.407 214 L HA 0.335 4.677 4.340 0.005 0.000 0.282 214 L C -0.431 176.414 176.870 -0.041 0.000 1.110 214 L CA -0.416 54.434 54.840 0.016 0.000 0.863 214 L CB -0.203 41.869 42.059 0.022 0.000 1.207 214 L HN 0.097 nan 8.230 nan 0.000 0.454 215 I N 4.802 125.349 120.570 -0.039 0.000 2.460 215 I HA 0.289 4.462 4.170 0.005 0.000 0.298 215 I C 0.410 176.414 176.117 -0.189 0.000 0.989 215 I CA -0.718 60.523 61.300 -0.098 0.000 1.173 215 I CB 1.389 39.364 38.000 -0.042 0.000 1.338 215 I HN 0.489 nan 8.210 nan 0.000 0.456 216 K N 4.796 124.960 120.400 -0.394 0.000 2.228 216 K HA 0.290 4.613 4.320 0.005 0.000 0.284 216 K C 0.070 176.539 176.600 -0.218 0.000 1.088 216 K CA 0.002 55.799 56.287 -0.817 0.000 0.941 216 K CB 0.319 32.100 32.500 -1.199 0.000 1.158 216 K HN 0.856 nan 8.250 nan 0.000 0.438 217 T N -2.343 112.358 114.554 0.245 0.000 2.812 217 T HA 0.190 4.543 4.350 0.005 0.000 0.294 217 T C 1.093 176.104 174.700 0.519 0.000 1.159 217 T CA -0.809 61.507 62.100 0.360 0.000 1.008 217 T CB 1.437 70.441 68.868 0.226 0.000 1.289 217 T HN 0.152 nan 8.240 nan 0.000 0.514 218 S N -0.238 115.651 115.700 0.315 0.000 2.382 218 S HA -0.015 4.458 4.470 0.005 0.000 0.228 218 S C 1.417 176.121 174.600 0.174 0.000 1.027 218 S CA 1.172 59.483 58.200 0.185 0.000 0.991 218 S CB -0.828 62.439 63.200 0.112 0.000 0.823 218 S HN 0.591 nan 8.310 nan 0.000 0.469 219 F N 2.941 122.939 119.950 0.080 0.000 2.120 219 F HA -0.218 4.311 4.527 0.005 0.000 0.300 219 F C 2.297 178.117 175.800 0.034 0.000 1.095 219 F CA 1.615 59.637 58.000 0.036 0.000 1.249 219 F CB -0.186 38.834 39.000 0.032 0.000 0.995 219 F HN 0.275 nan 8.300 nan 0.000 0.480 220 S N -0.741 115.148 115.700 0.314 0.000 2.557 220 S HA 0.106 4.579 4.470 0.005 0.000 0.223 220 S C 1.738 176.460 174.600 0.204 0.000 0.969 220 S CA -0.239 58.117 58.200 0.260 0.000 0.927 220 S CB -0.347 63.080 63.200 0.379 0.000 0.806 220 S HN 0.447 nan 8.310 nan 0.000 0.489 221 R N 2.159 122.638 120.500 -0.035 0.000 2.133 221 R HA -0.164 4.179 4.340 0.005 0.000 0.247 221 R C 2.537 178.539 176.300 -0.497 0.000 1.151 221 R CA 2.144 57.869 56.100 -0.625 0.000 0.971 221 R CB -0.586 29.420 30.300 -0.491 0.000 0.866 221 R HN 0.704 nan 8.270 nan 0.000 0.447 222 M N -0.498 118.965 119.600 -0.228 0.000 2.195 222 M HA -0.177 4.306 4.480 0.005 0.000 0.260 222 M C 1.366 177.616 176.300 -0.084 0.000 1.066 222 M CA 1.802 57.015 55.300 -0.145 0.000 1.089 222 M CB -0.516 32.045 32.600 -0.065 0.000 1.377 222 M HN 0.175 nan 8.290 nan 0.000 0.411 223 L N -0.425 120.799 121.223 0.002 0.000 2.567 223 L HA 0.115 4.458 4.340 0.005 0.000 0.225 223 L C 1.320 178.322 176.870 0.221 0.000 1.119 223 L CA -0.112 54.797 54.840 0.115 0.000 0.871 223 L CB -0.297 41.861 42.059 0.165 0.000 1.036 223 L HN 0.650 nan 8.230 nan 0.000 0.459 224 W N -2.190 119.107 121.300 -0.005 0.000 1.832 224 W HA 0.302 4.964 4.660 0.004 0.000 0.297 224 W C 0.974 177.489 176.519 -0.007 0.000 0.891 224 W CA -0.534 56.809 57.345 -0.003 0.000 2.000 224 W CB -0.742 28.720 29.460 0.004 0.000 1.081 224 W HN 0.041 nan 8.180 nan 0.000 0.499 225 M N 1.279 120.717 119.600 -0.269 0.000 2.117 225 M HA -0.083 4.400 4.480 0.005 0.000 0.262 225 M C 0.273 176.487 176.300 -0.144 0.000 1.065 225 M CA 1.930 57.033 55.300 -0.329 0.000 1.114 225 M CB 0.023 32.472 32.600 -0.253 0.000 1.361 225 M HN -0.172 nan 8.290 nan 0.000 0.408 226 D N -0.944 119.423 120.400 -0.055 0.000 2.228 226 D HA 0.085 4.728 4.640 0.005 0.000 0.247 226 D C 0.222 176.546 176.300 0.041 0.000 0.995 226 D CA -0.022 53.970 54.000 -0.013 0.000 0.903 226 D CB 2.090 42.876 40.800 -0.023 0.000 1.205 226 D HN -0.162 nan 8.370 nan 0.000 0.459 227 K N 2.002 122.428 120.400 0.043 0.000 2.148 227 K HA -0.074 4.249 4.320 0.005 0.000 0.204 227 K C 1.665 178.293 176.600 0.047 0.000 1.050 227 K CA 1.618 57.941 56.287 0.058 0.000 0.942 227 K CB -0.196 32.331 32.500 0.045 0.000 0.724 227 K HN 0.534 nan 8.250 nan 0.000 0.446 228 E N -0.324 119.893 120.200 0.029 0.000 2.051 228 E HA -0.182 4.171 4.350 0.005 0.000 0.192 228 E C 2.140 178.758 176.600 0.030 0.000 0.991 228 E CA 1.543 57.957 56.400 0.023 0.000 0.799 228 E CB -0.125 29.580 29.700 0.009 0.000 0.748 228 E HN 0.171 nan 8.360 nan 0.000 0.449 229 K N 1.411 121.830 120.400 0.032 0.000 2.148 229 K HA -0.162 4.161 4.320 0.005 0.000 0.204 229 K C 1.776 178.424 176.600 0.080 0.000 1.050 229 K CA 1.405 57.716 56.287 0.041 0.000 0.942 229 K CB -0.082 32.431 32.500 0.022 0.000 0.724 229 K HN 0.064 nan 8.250 nan 0.000 0.446 230 E N 0.106 120.370 120.200 0.108 0.000 2.077 230 E HA -0.190 4.163 4.350 0.005 0.000 0.193 230 E C 1.413 178.060 176.600 0.078 0.000 0.989 230 E CA 1.124 57.603 56.400 0.131 0.000 0.800 230 E CB 0.064 29.859 29.700 0.158 0.000 0.746 230 E HN 0.267 nan 8.360 nan 0.000 0.452 231 E N 0.209 120.445 120.200 0.059 0.000 2.106 231 E HA -0.128 4.225 4.350 0.005 0.000 0.192 231 E C 2.080 178.703 176.600 0.038 0.000 0.984 231 E CA 0.799 57.223 56.400 0.041 0.000 0.806 231 E CB -0.308 29.411 29.700 0.032 0.000 0.750 231 E HN 0.135 nan 8.360 nan 0.000 0.458 232 S N 0.049 115.773 115.700 0.041 0.000 2.368 232 S HA -0.108 4.365 4.470 0.005 0.000 0.224 232 S C 1.875 176.503 174.600 0.047 0.000 1.029 232 S CA 0.836 59.059 58.200 0.038 0.000 0.988 232 S CB 0.041 63.262 63.200 0.034 0.000 0.838 232 S HN 0.064 nan 8.310 nan 0.000 0.462 233 M N 1.195 120.830 119.600 0.059 0.000 2.132 233 M HA 0.024 4.507 4.480 0.005 0.000 0.263 233 M C 1.981 178.312 176.300 0.051 0.000 1.065 233 M CA 1.447 56.787 55.300 0.066 0.000 1.122 233 M CB -1.251 31.401 32.600 0.087 0.000 1.365 233 M HN 0.288 nan 8.290 nan 0.000 0.411 234 K N -0.146 120.279 120.400 0.043 0.000 2.074 234 K HA -0.194 4.129 4.320 0.005 0.000 0.209 234 K C 2.085 178.701 176.600 0.027 0.000 1.048 234 K CA 1.266 57.570 56.287 0.028 0.000 0.926 234 K CB -0.184 32.329 32.500 0.021 0.000 0.713 234 K HN 0.260 nan 8.250 nan 0.000 0.444 235 E N 0.467 120.684 120.200 0.029 0.000 2.072 235 E HA -0.139 4.214 4.350 0.005 0.000 0.191 235 E C 1.892 178.510 176.600 0.030 0.000 0.985 235 E CA 1.338 57.753 56.400 0.026 0.000 0.801 235 E CB 0.020 29.735 29.700 0.025 0.000 0.750 235 E HN 0.191 nan 8.360 nan 0.000 0.452 236 T N 1.201 115.778 114.554 0.038 0.000 2.788 236 T HA -0.062 4.291 4.350 0.005 0.000 0.268 236 T C 1.804 176.531 174.700 0.045 0.000 1.044 236 T CA 0.904 63.031 62.100 0.045 0.000 1.139 236 T CB -0.027 68.876 68.868 0.058 0.000 0.867 236 T HN 0.144 nan 8.240 nan 0.000 0.454 237 L N -0.174 121.075 121.223 0.042 0.000 2.592 237 L HA 0.298 4.641 4.340 0.005 0.000 0.227 237 L C 0.477 177.363 176.870 0.027 0.000 1.127 237 L CA -0.111 54.753 54.840 0.040 0.000 0.884 237 L CB 0.029 42.112 42.059 0.041 0.000 1.065 237 L HN 0.083 nan 8.230 nan 0.000 0.457 238 R N 0.818 121.332 120.500 0.023 0.000 3.332 238 R HA -0.149 4.194 4.340 0.005 0.000 0.263 238 R C -0.638 175.667 176.300 0.009 0.000 1.053 238 R CA 0.757 56.866 56.100 0.015 0.000 0.705 238 R CB -2.216 28.093 30.300 0.014 0.000 1.166 238 R HN 0.553 nan 8.270 nan 0.000 0.427 239 I N -4.437 116.138 120.570 0.009 0.000 2.785 239 I HA 0.483 4.656 4.170 0.005 0.000 0.302 239 I C 0.950 177.067 176.117 -0.000 0.000 1.069 239 I CA -1.232 60.069 61.300 0.002 0.000 1.045 239 I CB 2.397 40.397 38.000 0.001 0.000 1.236 239 I HN -0.052 nan 8.210 nan 0.000 0.429 240 R N 1.761 122.258 120.500 -0.006 0.000 2.223 240 R HA 0.207 4.550 4.340 0.005 0.000 0.198 240 R C 0.077 176.369 176.300 -0.013 0.000 0.984 240 R CA 0.419 56.514 56.100 -0.008 0.000 1.018 240 R CB 0.217 30.512 30.300 -0.010 0.000 0.945 240 R HN 0.708 nan 8.270 nan 0.000 0.479 241 R N -0.715 119.772 120.500 -0.021 0.000 2.692 241 R HA 0.284 4.627 4.340 0.005 0.000 0.269 241 R C -1.500 174.771 176.300 -0.048 0.000 1.030 241 R CA -0.948 55.132 56.100 -0.034 0.000 0.882 241 R CB 0.689 30.965 30.300 -0.039 0.000 1.250 241 R HN -0.228 nan 8.270 nan 0.000 0.465 242 L N 1.280 122.456 121.223 -0.078 0.000 2.436 242 L HA 0.417 4.760 4.340 0.005 0.000 0.265 242 L C 1.113 177.909 176.870 -0.123 0.000 1.168 242 L CA 0.825 55.595 54.840 -0.117 0.000 0.815 242 L CB 1.015 42.949 42.059 -0.209 0.000 1.109 242 L HN 0.891 nan 8.230 nan 0.000 0.462 243 G N 0.908 109.639 108.800 -0.114 0.000 2.539 243 G HA2 0.392 4.354 3.960 0.005 0.000 0.258 243 G HA3 0.392 4.354 3.960 0.005 0.000 0.258 243 G C -0.428 174.392 174.900 -0.133 0.000 1.202 243 G CA -0.436 44.605 45.100 -0.098 0.000 0.851 243 G HN 0.497 nan 8.290 nan 0.000 0.556 244 E N 0.992 121.135 120.200 -0.096 0.000 2.221 244 E HA 0.239 4.592 4.350 0.005 0.000 0.268 244 E C -1.620 174.950 176.600 -0.049 0.000 0.933 244 E CA -1.939 54.407 56.400 -0.089 0.000 0.809 244 E CB 1.977 31.637 29.700 -0.067 0.000 1.190 244 E HN 0.061 nan 8.360 nan 0.000 0.406 245 P HA -0.217 nan 4.420 nan 0.000 0.216 245 P C 1.091 178.392 177.300 0.002 0.000 1.157 245 P CA 1.510 64.612 63.100 0.004 0.000 0.880 245 P CB 0.358 32.085 31.700 0.046 0.000 0.791 246 E N -0.830 119.371 120.200 0.002 0.000 2.333 246 E HA -0.185 4.168 4.350 0.005 0.000 0.198 246 E C 1.141 177.733 176.600 -0.014 0.000 1.007 246 E CA 0.603 57.000 56.400 -0.006 0.000 0.845 246 E CB -0.353 29.345 29.700 -0.004 0.000 0.766 246 E HN 0.193 nan 8.360 nan 0.000 0.507 247 D N -0.434 119.954 120.400 -0.020 0.000 2.264 247 D HA -0.109 4.534 4.640 0.005 0.000 0.208 247 D C 1.299 177.590 176.300 -0.015 0.000 0.966 247 D CA 0.646 54.633 54.000 -0.022 0.000 0.864 247 D CB 0.002 40.785 40.800 -0.029 0.000 0.933 247 D HN 0.315 nan 8.370 nan 0.000 0.499 248 C N 0.249 119.543 119.300 -0.011 0.000 2.673 248 C HA 0.329 4.792 4.460 0.005 0.000 0.264 248 C C 2.585 177.574 174.990 -0.001 0.000 1.304 248 C CA -0.059 58.956 59.018 -0.005 0.000 1.727 248 C CB -0.506 27.231 27.740 -0.005 0.000 1.932 248 C HN 0.303 nan 8.230 nan 0.000 0.563 249 A N 1.303 124.119 122.820 -0.007 0.000 1.898 249 A HA 0.186 4.509 4.320 0.005 0.000 0.214 249 A C 2.358 179.944 177.584 0.003 0.000 1.183 249 A CA 1.795 53.826 52.037 -0.010 0.000 0.622 249 A CB -1.098 17.887 19.000 -0.024 0.000 0.824 249 A HN 0.482 nan 8.150 nan 0.000 0.444 250 G N 0.055 108.858 108.800 0.005 0.000 2.418 250 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 250 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 250 G C 1.468 176.405 174.900 0.063 0.000 1.158 250 G CA 1.254 46.366 45.100 0.020 0.000 0.771 250 G HN 0.437 nan 8.290 nan 0.000 0.545 251 I N 0.719 121.321 120.570 0.054 0.000 2.315 251 I HA -0.073 4.100 4.170 0.005 0.000 0.248 251 I C 2.706 178.907 176.117 0.140 0.000 1.117 251 I CA 0.786 62.150 61.300 0.106 0.000 1.404 251 I CB -0.146 37.893 38.000 0.066 0.000 1.071 251 I HN 0.044 nan 8.210 nan 0.000 0.419 252 V N -0.417 119.539 119.914 0.071 0.000 2.358 252 V HA -0.243 3.880 4.120 0.005 0.000 0.246 252 V C 2.652 178.767 176.094 0.034 0.000 1.047 252 V CA 1.958 64.283 62.300 0.042 0.000 1.035 252 V CB -0.956 30.874 31.823 0.012 0.000 0.658 252 V HN 0.563 nan 8.190 nan 0.000 0.452 253 S N -0.433 115.293 115.700 0.043 0.000 2.368 253 S HA -0.216 4.257 4.470 0.005 0.000 0.225 253 S C 1.939 176.574 174.600 0.057 0.000 1.030 253 S CA 1.840 60.057 58.200 0.030 0.000 0.999 253 S CB -0.454 62.760 63.200 0.024 0.000 0.844 253 S HN 0.575 nan 8.310 nan 0.000 0.459 254 F N 2.166 122.103 119.950 -0.022 0.000 2.102 254 F HA -0.001 4.530 4.527 0.006 0.000 0.298 254 F C 1.812 177.606 175.800 -0.011 0.000 1.105 254 F CA 1.555 59.546 58.000 -0.015 0.000 1.239 254 F CB -0.561 38.432 39.000 -0.012 0.000 0.991 254 F HN 0.193 nan 8.300 nan 0.000 0.474 255 L N -0.608 120.531 121.223 -0.140 0.000 2.131 255 L HA -0.277 4.066 4.340 0.005 0.000 0.210 255 L C 2.333 179.076 176.870 -0.211 0.000 1.092 255 L CA 1.105 55.808 54.840 -0.229 0.000 0.759 255 L CB -0.874 41.166 42.059 -0.031 0.000 0.903 255 L HN 0.283 nan 8.230 nan 0.000 0.435 256 C N -0.613 118.604 119.300 -0.137 0.000 2.562 256 C HA 0.038 4.501 4.460 0.005 0.000 0.266 256 C C 1.718 176.634 174.990 -0.124 0.000 1.382 256 C CA -0.100 58.855 59.018 -0.106 0.000 1.742 256 C CB -1.303 26.398 27.740 -0.066 0.000 1.812 256 C HN 0.539 nan 8.230 nan 0.000 0.559 257 S N 0.171 115.760 115.700 -0.184 0.000 2.651 257 S HA 0.340 4.813 4.470 0.005 0.000 0.291 257 S C 0.623 175.113 174.600 -0.183 0.000 1.141 257 S CA -0.275 57.831 58.200 -0.157 0.000 1.027 257 S CB 0.937 64.060 63.200 -0.129 0.000 1.043 257 S HN 0.245 nan 8.310 nan 0.000 0.530 258 E N 0.660 120.794 120.200 -0.111 0.000 2.409 258 E HA -0.091 4.262 4.350 0.005 0.000 0.198 258 E C 0.852 177.399 176.600 -0.089 0.000 1.024 258 E CA 0.627 56.975 56.400 -0.086 0.000 0.861 258 E CB -0.348 29.325 29.700 -0.046 0.000 0.788 258 E HN 0.792 nan 8.360 nan 0.000 0.521 259 D N 0.383 120.720 120.400 -0.106 0.000 2.263 259 D HA -0.077 4.566 4.640 0.005 0.000 0.208 259 D C 0.990 177.204 176.300 -0.143 0.000 0.971 259 D CA 0.874 54.844 54.000 -0.050 0.000 0.867 259 D CB 0.105 40.953 40.800 0.080 0.000 0.929 259 D HN 0.104 nan 8.370 nan 0.000 0.492 260 A N -0.385 122.178 122.820 -0.429 0.000 2.532 260 A HA 0.187 4.510 4.320 0.005 0.000 0.273 260 A C 1.790 179.280 177.584 -0.158 0.000 1.342 260 A CA 0.461 52.221 52.037 -0.461 0.000 0.929 260 A CB -0.483 17.965 19.000 -0.920 0.000 1.051 260 A HN 0.168 nan 8.150 nan 0.000 0.521 261 S N -1.510 114.155 115.700 -0.060 0.000 2.500 261 S HA -0.132 4.341 4.470 0.005 0.000 0.239 261 S C 1.073 175.741 174.600 0.114 0.000 0.989 261 S CA 1.004 59.209 58.200 0.008 0.000 0.951 261 S CB -0.504 62.709 63.200 0.022 0.000 0.759 261 S HN 0.556 nan 8.310 nan 0.000 0.523 262 Y N 1.495 121.775 120.300 -0.033 0.000 2.607 262 Y HA 0.547 5.100 4.550 0.006 0.000 0.266 262 Y C -0.191 175.708 175.900 -0.002 0.000 1.178 262 Y CA -1.700 56.395 58.100 -0.010 0.000 1.226 262 Y CB 0.114 38.578 38.460 0.007 0.000 1.144 262 Y HN 0.228 nan 8.280 nan 0.000 0.528 263 I N 0.506 121.064 120.570 -0.020 0.000 2.411 263 I HA 0.347 4.520 4.170 0.005 0.000 0.284 263 I C -0.127 175.944 176.117 -0.077 0.000 1.012 263 I CA -0.391 60.880 61.300 -0.048 0.000 1.119 263 I CB 1.729 39.740 38.000 0.018 0.000 1.261 263 I HN -0.123 nan 8.210 nan 0.000 0.448 264 T N 3.210 117.705 114.554 -0.098 0.000 2.894 264 T HA 0.566 4.919 4.350 0.005 0.000 0.309 264 T C 0.474 175.135 174.700 -0.065 0.000 1.208 264 T CA 0.351 62.405 62.100 -0.077 0.000 1.016 264 T CB 1.635 70.452 68.868 -0.085 0.000 1.192 264 T HN 0.958 nan 8.240 nan 0.000 0.491 265 G N 2.145 110.920 108.800 -0.042 0.000 2.153 265 G HA2 -0.181 3.782 3.960 0.005 0.000 0.252 265 G HA3 -0.181 3.782 3.960 0.005 0.000 0.252 265 G C -0.173 174.721 174.900 -0.009 0.000 0.994 265 G CA 0.784 45.868 45.100 -0.027 0.000 0.698 265 G HN 0.814 nan 8.290 nan 0.000 0.521 266 E N 0.580 120.779 120.200 -0.002 0.000 2.158 266 E HA 0.646 4.998 4.350 0.005 0.000 0.271 266 E C 0.056 176.680 176.600 0.040 0.000 0.911 266 E CA -0.333 56.079 56.400 0.020 0.000 0.767 266 E CB 0.908 30.620 29.700 0.021 0.000 1.120 266 E HN 0.066 nan 8.360 nan 0.000 0.405 267 T N 3.573 118.167 114.554 0.067 0.000 2.767 267 T HA 0.399 4.752 4.350 0.005 0.000 0.288 267 T C -0.676 174.077 174.700 0.088 0.000 0.963 267 T CA -0.564 61.593 62.100 0.096 0.000 1.019 267 T CB 0.757 69.731 68.868 0.176 0.000 0.923 267 T HN 0.238 nan 8.240 nan 0.000 0.468 268 V N 4.687 124.646 119.914 0.076 0.000 2.357 268 V HA 0.292 4.415 4.120 0.005 0.000 0.284 268 V C 0.245 176.376 176.094 0.062 0.000 1.018 268 V CA -0.873 61.461 62.300 0.057 0.000 0.841 268 V CB 1.408 33.265 31.823 0.056 0.000 0.991 268 V HN 0.683 nan 8.190 nan 0.000 0.437 269 V N 5.871 125.813 119.914 0.047 0.000 2.488 269 V HA 0.225 4.348 4.120 0.005 0.000 0.277 269 V C 0.230 176.337 176.094 0.021 0.000 1.046 269 V CA -0.161 62.168 62.300 0.049 0.000 0.986 269 V CB 1.604 33.436 31.823 0.014 0.000 0.989 269 V HN 0.639 nan 8.190 nan 0.000 0.475 270 V N 4.732 124.661 119.914 0.027 0.000 2.266 270 V HA 0.517 4.639 4.120 0.005 0.000 0.266 270 V C 0.928 177.028 176.094 0.009 0.000 1.036 270 V CA 0.238 62.544 62.300 0.010 0.000 0.828 270 V CB 0.834 32.662 31.823 0.007 0.000 1.081 270 V HN 0.998 nan 8.190 nan 0.000 0.449 271 G N 1.037 109.840 108.800 0.005 0.000 3.829 271 G HA2 0.448 4.411 3.960 0.005 0.000 0.279 271 G HA3 0.448 4.411 3.960 0.005 0.000 0.279 271 G C 1.085 175.984 174.900 -0.002 0.000 1.008 271 G CA 0.334 45.439 45.100 0.009 0.000 0.840 271 G HN 1.134 nan 8.290 nan 0.000 0.474 272 G N -0.183 108.610 108.800 -0.011 0.000 2.233 272 G HA2 0.160 4.123 3.960 0.005 0.000 0.270 272 G HA3 0.160 4.123 3.960 0.005 0.000 0.270 272 G C 1.347 176.239 174.900 -0.013 0.000 1.011 272 G CA 1.338 46.429 45.100 -0.015 0.000 0.762 272 G HN 1.933 nan 8.290 nan 0.000 0.511 273 G N -2.470 106.322 108.800 -0.013 0.000 2.195 273 G HA2 -0.010 3.953 3.960 0.005 0.000 0.224 273 G HA3 -0.010 3.953 3.960 0.005 0.000 0.224 273 G C 0.715 175.609 174.900 -0.010 0.000 0.990 273 G CA 1.095 46.186 45.100 -0.015 0.000 0.639 273 G HN 1.887 nan 8.290 nan 0.000 0.514 274 T N 2.791 117.345 114.554 -0.001 0.000 2.946 274 T HA 0.413 4.766 4.350 0.005 0.000 0.312 274 T C -1.676 173.025 174.700 0.003 0.000 1.066 274 T CA 0.079 62.185 62.100 0.010 0.000 1.138 274 T CB 0.386 69.269 68.868 0.025 0.000 1.014 274 T HN 0.147 nan 8.240 nan 0.000 0.544 275 P HA 0.127 nan 4.420 nan 0.000 0.266 275 P C -0.136 177.156 177.300 -0.012 0.000 1.195 275 P CA -0.090 63.006 63.100 -0.006 0.000 0.768 275 P CB 0.738 32.445 31.700 0.011 0.000 0.838 276 S N 2.314 117.965 115.700 -0.081 0.000 4.163 276 S HA 0.452 4.925 4.470 0.005 0.000 0.164 276 S C 0.021 174.437 174.600 -0.307 0.000 0.896 276 S CA -0.378 57.708 58.200 -0.190 0.000 1.125 276 S CB 0.653 63.676 63.200 -0.295 0.000 1.698 276 S HN 0.560 nan 8.310 nan 0.000 0.817 277 R N 0.769 121.029 120.500 -0.401 0.000 2.712 277 R HA 0.518 4.861 4.340 0.005 0.000 0.272 277 R C -1.449 174.717 176.300 -0.224 0.000 1.032 277 R CA -0.722 55.192 56.100 -0.310 0.000 0.874 277 R CB -0.121 29.914 30.300 -0.442 0.000 1.256 277 R HN 0.520 nan 8.270 nan 0.000 0.468 278 L N 0.000 121.144 121.223 -0.132 0.000 2.949 278 L HA 0.000 4.343 4.340 0.005 0.000 0.249 278 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 278 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502