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 3fyu_1_M DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLSLEE LKKYKPKKTA RPDFSDFWKK SLEELRQVEA EPTLESYDYP DATA SEQUENCE VKGVKVYRLT YQSFGHSKIE GFYAVPDQTG PHPALVRFHG YNASYDGGIH DATA SEQUENCE DIVNWALHGY ATFGMLVRGQ GGSEDTSVTP GGHALGWMTK GILSKDTYYY DATA SEQUENCE RGVYLDAVRA LEVIQSFPEV DEHRIGVIGG SQGGALAIAA AALSDIPKVV DATA SEQUENCE VADYPYLSNF ERAVDVALEQ PYLEINSYFR RNSDPKVEEK AFETLSYFDL DATA SEQUENCE INLAGWVKQP TLMAIGLIDK ITPPSTVFAA YNHLETDKDL KVYRYFGHEF DATA SEQUENCE IPAFQTEKLS FLQKHLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 Q N 0.308 120.125 119.800 0.028 0.000 2.590 2 Q HA 0.735 5.075 4.340 -0.000 0.000 0.295 2 Q C -1.886 174.201 176.000 0.145 0.000 0.973 2 Q CA -0.661 55.185 55.803 0.071 0.000 0.768 2 Q CB 1.927 30.699 28.738 0.057 0.000 1.479 2 Q HN 0.697 nan 8.270 nan 0.000 0.419 3 L N 2.737 124.041 121.223 0.135 0.000 2.529 3 L HA 0.088 4.428 4.340 -0.000 0.000 0.287 3 L C 0.557 177.586 176.870 0.265 0.000 1.241 3 L CA 1.510 56.446 54.840 0.160 0.000 0.857 3 L CB -0.258 41.826 42.059 0.042 0.000 1.113 3 L HN 0.855 nan 8.230 nan 0.000 0.504 4 F N -1.741 118.192 119.950 -0.030 0.000 2.656 4 F HA 0.309 4.836 4.527 -0.000 0.000 0.384 4 F C 0.542 176.314 175.800 -0.047 0.000 0.822 4 F CA -0.543 57.439 58.000 -0.030 0.000 0.994 4 F CB -0.386 38.604 39.000 -0.016 0.000 1.019 4 F HN 0.374 nan 8.300 nan 0.000 0.611 5 D N 1.941 121.603 120.400 -1.231 0.000 2.348 5 D HA 0.265 4.905 4.640 -0.000 0.000 0.272 5 D C 0.407 176.418 176.300 -0.480 0.000 1.237 5 D CA -0.041 53.389 54.000 -0.950 0.000 1.042 5 D CB 0.583 40.781 40.800 -1.004 0.000 1.117 5 D HN 0.115 nan 8.370 nan 0.000 0.548 6 L N 0.326 121.292 121.223 -0.428 0.000 2.482 6 L HA 0.030 4.370 4.340 -0.000 0.000 0.273 6 L C 1.081 177.770 176.870 -0.302 0.000 1.228 6 L CA -0.247 54.390 54.840 -0.338 0.000 0.827 6 L CB 0.309 42.141 42.059 -0.379 0.000 1.099 6 L HN 0.373 nan 8.230 nan 0.000 0.494 7 S N 1.005 116.564 115.700 -0.235 0.000 2.584 7 S HA 0.036 4.506 4.470 -0.000 0.000 0.270 7 S C 0.835 175.286 174.600 -0.247 0.000 1.346 7 S CA -0.700 57.381 58.200 -0.198 0.000 1.018 7 S CB 0.948 64.063 63.200 -0.142 0.000 0.899 7 S HN 0.553 nan 8.310 nan 0.000 0.542 8 L N 1.161 122.256 121.223 -0.214 0.000 2.081 8 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 8 L C 2.525 179.257 176.870 -0.231 0.000 1.080 8 L CA 2.306 57.000 54.840 -0.244 0.000 0.754 8 L CB -1.113 40.864 42.059 -0.137 0.000 0.893 8 L HN 1.018 nan 8.230 nan 0.000 0.433 9 E N -0.681 119.426 120.200 -0.154 0.000 2.110 9 E HA -0.254 4.095 4.350 -0.000 0.000 0.193 9 E C 1.920 178.442 176.600 -0.130 0.000 0.988 9 E CA 1.550 57.882 56.400 -0.112 0.000 0.804 9 E CB -0.038 29.614 29.700 -0.079 0.000 0.745 9 E HN 0.691 nan 8.360 nan 0.000 0.458 10 E N 0.045 120.144 120.200 -0.169 0.000 2.170 10 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 10 E C 2.218 178.695 176.600 -0.204 0.000 0.981 10 E CA 0.328 56.634 56.400 -0.156 0.000 0.830 10 E CB 0.109 29.709 29.700 -0.167 0.000 0.775 10 E HN 0.306 nan 8.360 nan 0.000 0.470 11 L N 1.099 122.080 121.223 -0.404 0.000 2.046 11 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 11 L C 2.253 178.824 176.870 -0.499 0.000 1.077 11 L CA 1.313 55.719 54.840 -0.723 0.000 0.747 11 L CB -0.353 40.767 42.059 -1.567 0.000 0.896 11 L HN 0.044 nan 8.230 nan 0.000 0.432 12 K N 0.311 120.535 120.400 -0.293 0.000 2.152 12 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 12 K C 1.757 178.424 176.600 0.112 0.000 1.048 12 K CA 1.228 57.576 56.287 0.101 0.000 0.933 12 K CB -0.033 32.514 32.500 0.078 0.000 0.721 12 K HN 0.361 nan 8.250 nan 0.000 0.447 13 K N -0.359 120.061 120.400 0.034 0.000 2.367 13 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 13 K C -0.077 176.556 176.600 0.055 0.000 1.027 13 K CA -0.225 56.081 56.287 0.032 0.000 1.075 13 K CB 0.227 32.730 32.500 0.005 0.000 0.845 13 K HN 0.018 nan 8.250 nan 0.000 0.529 14 Y N 3.422 123.688 120.300 -0.056 0.000 2.650 14 Y HA -0.003 4.547 4.550 -0.000 0.000 0.342 14 Y C -0.199 175.678 175.900 -0.038 0.000 1.110 14 Y CA -0.132 57.937 58.100 -0.051 0.000 1.438 14 Y CB 0.144 38.565 38.460 -0.065 0.000 1.181 14 Y HN -0.187 nan 8.280 nan 0.000 0.526 15 K N 9.309 129.393 120.400 -0.526 0.000 2.865 15 K HA 0.293 4.613 4.320 -0.000 0.000 0.215 15 K C -2.982 173.324 176.600 -0.491 0.000 1.120 15 K CA -1.717 54.213 56.287 -0.595 0.000 1.037 15 K CB 0.705 32.919 32.500 -0.477 0.000 1.233 15 K HN 0.406 nan 8.250 nan 0.000 0.577 16 P HA -0.062 nan 4.420 nan 0.000 0.266 16 P C -0.728 176.563 177.300 -0.014 0.000 1.195 16 P CA -0.062 62.881 63.100 -0.262 0.000 0.768 16 P CB 0.782 32.324 31.700 -0.263 0.000 0.838 17 K N 3.129 123.501 120.400 -0.046 0.000 2.489 17 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 17 K C 0.245 176.781 176.600 -0.106 0.000 1.000 17 K CA 0.063 56.325 56.287 -0.042 0.000 1.012 17 K CB 0.279 32.744 32.500 -0.058 0.000 0.903 17 K HN 0.327 nan 8.250 nan 0.000 0.485 18 K N 1.591 121.887 120.400 -0.175 0.000 2.469 18 K HA -0.042 4.278 4.320 -0.000 0.000 0.274 18 K C 0.929 177.378 176.600 -0.251 0.000 0.983 18 K CA 0.607 56.700 56.287 -0.324 0.000 0.974 18 K CB 0.447 32.710 32.500 -0.395 0.000 0.913 18 K HN 0.724 nan 8.250 nan 0.000 0.493 19 T N -2.059 112.328 114.554 -0.277 0.000 3.092 19 T HA 0.233 4.583 4.350 -0.000 0.000 0.258 19 T C 0.500 175.026 174.700 -0.291 0.000 1.031 19 T CA -0.591 61.377 62.100 -0.219 0.000 0.925 19 T CB 0.356 69.137 68.868 -0.145 0.000 1.036 19 T HN 0.516 nan 8.240 nan 0.000 0.544 20 A N 2.084 124.656 122.820 -0.414 0.000 2.524 20 A HA 0.543 4.863 4.320 -0.000 0.000 0.250 20 A C 0.521 177.935 177.584 -0.282 0.000 1.078 20 A CA -0.369 51.359 52.037 -0.514 0.000 0.761 20 A CB 0.041 18.530 19.000 -0.852 0.000 1.012 20 A HN 0.402 nan 8.150 nan 0.000 0.500 21 R N 2.681 123.024 120.500 -0.262 0.000 2.707 21 R HA 0.308 4.648 4.340 -0.000 0.000 0.270 21 R C -1.661 174.675 176.300 0.060 0.000 1.083 21 R CA -1.618 54.423 56.100 -0.097 0.000 1.182 21 R CB -0.302 29.949 30.300 -0.081 0.000 1.084 21 R HN 0.452 nan 8.270 nan 0.000 0.528 22 P HA -0.138 nan 4.420 nan 0.000 0.218 22 P C -0.079 177.331 177.300 0.183 0.000 1.148 22 P CA 1.374 64.540 63.100 0.110 0.000 0.822 22 P CB 0.154 31.901 31.700 0.078 0.000 0.784 23 D N -2.005 118.535 120.400 0.232 0.000 2.358 23 D HA -0.035 4.605 4.640 -0.000 0.000 0.224 23 D C 1.432 177.975 176.300 0.404 0.000 1.123 23 D CA -0.517 53.641 54.000 0.263 0.000 0.833 23 D CB -0.960 39.958 40.800 0.197 0.000 0.946 23 D HN 0.100 nan 8.370 nan 0.000 0.505 24 F N 2.168 122.305 119.950 0.311 0.000 2.025 24 F HA -0.284 4.242 4.527 -0.000 0.000 0.297 24 F C 2.485 178.596 175.800 0.518 0.000 1.132 24 F CA 2.183 60.422 58.000 0.398 0.000 1.191 24 F CB -0.620 38.468 39.000 0.146 0.000 0.963 24 F HN 0.062 nan 8.300 nan 0.000 0.481 25 S N -0.521 115.529 115.700 0.582 0.000 2.374 25 S HA -0.290 4.180 4.470 -0.000 0.000 0.227 25 S C 1.887 176.668 174.600 0.302 0.000 1.037 25 S CA 2.020 60.576 58.200 0.594 0.000 1.024 25 S CB -0.829 62.718 63.200 0.578 0.000 0.861 25 S HN 0.629 nan 8.310 nan 0.000 0.456 26 D N -0.360 120.177 120.400 0.227 0.000 2.097 26 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 26 D C 1.639 177.956 176.300 0.030 0.000 0.989 26 D CA 1.311 55.380 54.000 0.116 0.000 0.827 26 D CB -0.367 40.501 40.800 0.114 0.000 0.966 26 D HN 0.501 nan 8.370 nan 0.000 0.456 27 F N -0.660 119.192 119.950 -0.164 0.000 2.161 27 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 27 F C 1.580 177.091 175.800 -0.481 0.000 1.089 27 F CA 1.392 59.139 58.000 -0.422 0.000 1.282 27 F CB -0.550 38.002 39.000 -0.746 0.000 1.010 27 F HN 0.088 nan 8.300 nan 0.000 0.485 28 W N 0.909 122.002 121.300 -0.345 0.000 2.476 28 W HA -0.022 4.638 4.660 -0.000 0.000 0.281 28 W C 2.633 178.972 176.519 -0.300 0.000 1.230 28 W CA 0.944 58.047 57.345 -0.403 0.000 1.287 28 W CB -0.289 29.097 29.460 -0.122 0.000 1.108 28 W HN -0.097 nan 8.180 nan 0.000 0.567 29 K N 1.267 121.662 120.400 -0.008 0.000 2.026 29 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 29 K C 1.752 178.295 176.600 -0.095 0.000 1.048 29 K CA 1.477 57.739 56.287 -0.042 0.000 0.929 29 K CB -0.154 32.330 32.500 -0.027 0.000 0.713 29 K HN 0.071 nan 8.250 nan 0.000 0.439 30 K N 0.101 120.407 120.400 -0.156 0.000 2.097 30 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 30 K C 2.216 178.692 176.600 -0.206 0.000 1.050 30 K CA 1.459 57.651 56.287 -0.158 0.000 0.938 30 K CB -0.029 32.377 32.500 -0.156 0.000 0.718 30 K HN 0.049 nan 8.250 nan 0.000 0.442 31 S N 1.581 117.039 115.700 -0.404 0.000 2.383 31 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 31 S C 1.938 176.448 174.600 -0.149 0.000 1.026 31 S CA 0.950 58.896 58.200 -0.422 0.000 0.981 31 S CB -0.164 62.522 63.200 -0.856 0.000 0.818 31 S HN 0.190 nan 8.310 nan 0.000 0.472 32 L N 1.040 122.220 121.223 -0.072 0.000 2.141 32 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 32 L C 2.678 179.541 176.870 -0.011 0.000 1.094 32 L CA 1.099 55.934 54.840 -0.008 0.000 0.763 32 L CB -0.401 41.656 42.059 -0.004 0.000 0.908 32 L HN 0.244 nan 8.230 nan 0.000 0.437 33 E N 0.871 121.053 120.200 -0.030 0.000 2.072 33 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 33 E C 1.928 178.533 176.600 0.008 0.000 0.985 33 E CA 1.470 57.859 56.400 -0.017 0.000 0.801 33 E CB 0.003 29.686 29.700 -0.028 0.000 0.750 33 E HN 0.414 nan 8.360 nan 0.000 0.452 34 E N -0.329 119.889 120.200 0.031 0.000 2.204 34 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 34 E C 1.975 178.639 176.600 0.107 0.000 0.989 34 E CA 0.765 57.215 56.400 0.084 0.000 0.824 34 E CB -0.143 29.671 29.700 0.190 0.000 0.756 34 E HN 0.222 nan 8.360 nan 0.000 0.477 35 L N 1.370 122.668 121.223 0.126 0.000 2.027 35 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 35 L C 2.322 179.215 176.870 0.039 0.000 1.074 35 L CA 1.733 56.645 54.840 0.120 0.000 0.745 35 L CB -0.353 41.769 42.059 0.104 0.000 0.898 35 L HN -0.110 nan 8.230 nan 0.000 0.433 36 R N -0.601 119.910 120.500 0.018 0.000 2.127 36 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 36 R C 2.051 178.348 176.300 -0.006 0.000 1.134 36 R CA 1.700 57.798 56.100 -0.002 0.000 0.975 36 R CB -0.191 30.103 30.300 -0.010 0.000 0.865 36 R HN 0.587 nan 8.270 nan 0.000 0.447 37 Q N -0.318 119.479 119.800 -0.006 0.000 2.515 37 Q HA 0.027 4.367 4.340 -0.000 0.000 0.212 37 Q C -0.582 175.404 176.000 -0.023 0.000 0.970 37 Q CA 0.184 55.983 55.803 -0.008 0.000 0.941 37 Q CB 0.656 29.392 28.738 -0.004 0.000 0.998 37 Q HN 0.073 nan 8.270 nan 0.000 0.518 38 V N 1.913 121.798 119.914 -0.049 0.000 2.378 38 V HA 0.137 4.257 4.120 -0.000 0.000 0.288 38 V C -0.136 175.956 176.094 -0.003 0.000 1.016 38 V CA -0.825 61.429 62.300 -0.076 0.000 0.840 38 V CB 1.647 33.341 31.823 -0.215 0.000 0.994 38 V HN 0.066 nan 8.190 nan 0.000 0.431 39 E N 2.805 123.026 120.200 0.034 0.000 2.366 39 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 39 E C 1.214 177.842 176.600 0.046 0.000 1.015 39 E CA 0.420 56.840 56.400 0.033 0.000 0.906 39 E CB 1.573 31.296 29.700 0.040 0.000 0.979 39 E HN 0.752 nan 8.360 nan 0.000 0.443 40 A N 4.418 127.255 122.820 0.028 0.000 1.892 40 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 40 A C 0.673 178.307 177.584 0.084 0.000 1.188 40 A CA 1.658 53.725 52.037 0.050 0.000 0.631 40 A CB -0.543 18.434 19.000 -0.039 0.000 0.822 40 A HN 0.865 nan 8.150 nan 0.000 0.447 41 E N -1.025 119.206 120.200 0.051 0.000 2.328 41 E HA -0.158 4.192 4.350 -0.000 0.000 0.233 41 E C -2.120 174.522 176.600 0.069 0.000 1.219 41 E CA 0.290 56.722 56.400 0.052 0.000 0.717 41 E CB -1.803 27.930 29.700 0.056 0.000 1.210 41 E HN 0.671 nan 8.360 nan 0.000 0.381 42 P HA -0.038 nan 4.420 nan 0.000 0.268 42 P C -0.084 177.254 177.300 0.063 0.000 1.208 42 P CA 0.502 63.660 63.100 0.098 0.000 0.777 42 P CB 1.036 32.788 31.700 0.087 0.000 0.875 43 T N -0.338 114.251 114.554 0.058 0.000 2.952 43 T HA 0.544 4.894 4.350 -0.000 0.000 0.305 43 T C -0.852 173.861 174.700 0.022 0.000 1.064 43 T CA -0.869 61.248 62.100 0.029 0.000 1.008 43 T CB 0.942 69.831 68.868 0.036 0.000 1.078 43 T HN 0.101 nan 8.240 nan 0.000 0.459 44 L N 2.183 123.401 121.223 -0.007 0.000 2.346 44 L HA 0.667 5.007 4.340 -0.000 0.000 0.276 44 L C -0.014 176.933 176.870 0.128 0.000 1.006 44 L CA -0.441 54.407 54.840 0.014 0.000 0.817 44 L CB 1.548 43.486 42.059 -0.202 0.000 1.272 44 L HN 1.002 nan 8.230 nan 0.000 0.421 45 E N 1.641 121.994 120.200 0.256 0.000 2.260 45 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 45 E C -0.598 176.232 176.600 0.383 0.000 0.887 45 E CA -0.423 56.137 56.400 0.267 0.000 0.777 45 E CB 1.733 31.550 29.700 0.195 0.000 1.205 45 E HN 0.640 nan 8.360 nan 0.000 0.414 46 S N 3.769 119.666 115.700 0.328 0.000 2.558 46 S HA 0.027 4.497 4.470 -0.000 0.000 0.288 46 S C -0.582 174.126 174.600 0.180 0.000 1.318 46 S CA -0.207 58.068 58.200 0.125 0.000 1.056 46 S CB 0.331 63.549 63.200 0.031 0.000 0.853 46 S HN 0.537 nan 8.310 nan 0.000 0.505 47 Y N 1.674 121.966 120.300 -0.014 0.000 2.329 47 Y HA 0.334 4.884 4.550 -0.000 0.000 0.328 47 Y C -0.703 175.219 175.900 0.036 0.000 0.992 47 Y CA -1.000 57.152 58.100 0.086 0.000 1.151 47 Y CB 1.145 39.750 38.460 0.242 0.000 1.150 47 Y HN 0.729 nan 8.280 nan 0.000 0.450 48 D N 4.507 124.721 120.400 -0.309 0.000 2.443 48 D HA 0.056 4.696 4.640 -0.000 0.000 0.239 48 D C -1.293 174.931 176.300 -0.128 0.000 1.136 48 D CA 1.263 55.144 54.000 -0.199 0.000 0.879 48 D CB 0.680 41.353 40.800 -0.212 0.000 1.195 48 D HN 0.593 nan 8.370 nan 0.000 0.443 49 Y N 2.035 122.263 120.300 -0.120 0.000 2.436 49 Y HA 0.203 4.753 4.550 -0.000 0.000 0.327 49 Y C -2.293 173.579 175.900 -0.047 0.000 1.138 49 Y CA -1.802 56.262 58.100 -0.059 0.000 1.042 49 Y CB 2.013 40.468 38.460 -0.008 0.000 1.302 49 Y HN 0.173 nan 8.280 nan 0.000 0.439 50 P HA 0.098 nan 4.420 nan 0.000 0.235 50 P C -0.903 176.427 177.300 0.050 0.000 1.720 50 P CA 0.621 63.625 63.100 -0.159 0.000 1.003 50 P CB 0.187 31.730 31.700 -0.262 0.000 1.968 51 V N 0.914 120.962 119.914 0.223 0.000 2.925 51 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 51 V C -0.841 175.306 176.094 0.089 0.000 1.104 51 V CA -1.084 61.338 62.300 0.203 0.000 0.954 51 V CB 3.103 35.093 31.823 0.279 0.000 1.022 51 V HN 0.170 nan 8.190 nan 0.000 0.427 52 K N 3.811 124.238 120.400 0.045 0.000 2.221 52 K HA 0.666 4.986 4.320 -0.000 0.000 0.258 52 K C 0.608 177.209 176.600 0.002 0.000 0.944 52 K CA 0.348 56.645 56.287 0.016 0.000 0.823 52 K CB 1.470 33.974 32.500 0.006 0.000 1.113 52 K HN 1.574 nan 8.250 nan 0.000 0.431 53 G N 1.193 109.989 108.800 -0.006 0.000 2.157 53 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 53 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 53 G C -0.622 174.259 174.900 -0.032 0.000 0.979 53 G CA 0.095 45.185 45.100 -0.017 0.000 0.650 53 G HN 0.503 nan 8.290 nan 0.000 0.529 54 V N 0.508 120.402 119.914 -0.033 0.000 2.888 54 V HA 0.614 4.734 4.120 -0.000 0.000 0.309 54 V C -0.749 175.304 176.094 -0.069 0.000 1.114 54 V CA -1.397 60.867 62.300 -0.061 0.000 0.940 54 V CB 2.174 33.950 31.823 -0.080 0.000 1.021 54 V HN 0.172 nan 8.190 nan 0.000 0.426 55 K N 3.064 123.413 120.400 -0.084 0.000 2.235 55 K HA 0.693 5.013 4.320 -0.000 0.000 0.266 55 K C -0.974 175.473 176.600 -0.254 0.000 0.980 55 K CA -0.494 55.693 56.287 -0.167 0.000 0.849 55 K CB 2.232 34.693 32.500 -0.064 0.000 1.098 55 K HN 0.420 nan 8.250 nan 0.000 0.445 56 V N 4.166 123.882 119.914 -0.331 0.000 2.513 56 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 56 V C -0.910 175.036 176.094 -0.246 0.000 1.035 56 V CA -0.806 61.396 62.300 -0.162 0.000 0.889 56 V CB 0.776 32.590 31.823 -0.014 0.000 0.988 56 V HN 0.580 nan 8.190 nan 0.000 0.440 57 Y N 2.026 122.496 120.300 0.283 0.000 2.605 57 Y HA 0.688 5.238 4.550 -0.000 0.000 0.343 57 Y C 0.040 176.158 175.900 0.363 0.000 1.036 57 Y CA -1.108 57.192 58.100 0.333 0.000 1.065 57 Y CB 1.810 40.459 38.460 0.315 0.000 1.288 57 Y HN 0.533 nan 8.280 nan 0.000 0.481 58 R N 1.999 122.751 120.500 0.419 0.000 2.295 58 R HA 0.641 4.981 4.340 -0.000 0.000 0.324 58 R C -1.892 174.518 176.300 0.183 0.000 0.968 58 R CA -0.654 55.540 56.100 0.157 0.000 0.837 58 R CB 0.686 31.006 30.300 0.033 0.000 1.133 58 R HN 0.658 nan 8.270 nan 0.000 0.450 59 L N 4.061 125.388 121.223 0.173 0.000 2.334 59 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 59 L C -0.868 176.044 176.870 0.070 0.000 1.014 59 L CA 0.109 55.011 54.840 0.104 0.000 0.815 59 L CB 2.034 44.086 42.059 -0.013 0.000 1.268 59 L HN 0.883 nan 8.230 nan 0.000 0.428 60 T N 1.417 115.998 114.554 0.046 0.000 2.883 60 T HA 0.834 5.184 4.350 -0.000 0.000 0.296 60 T C -1.055 173.690 174.700 0.074 0.000 1.117 60 T CA -0.418 61.671 62.100 -0.018 0.000 1.006 60 T CB 1.635 70.485 68.868 -0.030 0.000 1.191 60 T HN 0.886 nan 8.240 nan 0.000 0.508 61 Y N -1.480 118.810 120.300 -0.017 0.000 2.662 61 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 61 Y C -1.276 174.627 175.900 0.004 0.000 1.185 61 Y CA -1.479 56.606 58.100 -0.026 0.000 1.074 61 Y CB 0.807 39.220 38.460 -0.078 0.000 1.330 61 Y HN 0.571 nan 8.280 nan 0.000 0.458 62 Q N 2.009 121.928 119.800 0.199 0.000 2.259 62 Q HA 0.606 4.946 4.340 -0.000 0.000 0.249 62 Q C -0.620 175.499 176.000 0.199 0.000 0.914 62 Q CA -0.210 55.668 55.803 0.124 0.000 0.904 62 Q CB 1.972 30.776 28.738 0.110 0.000 1.213 62 Q HN 0.832 nan 8.270 nan 0.000 0.428 63 S N 1.028 116.799 115.700 0.118 0.000 2.851 63 S HA 0.534 5.004 4.470 -0.000 0.000 0.313 63 S C -0.958 173.686 174.600 0.073 0.000 1.163 63 S CA -0.732 57.567 58.200 0.164 0.000 0.850 63 S CB 0.436 63.785 63.200 0.247 0.000 1.245 63 S HN 0.485 nan 8.310 nan 0.000 0.558 64 F N 2.226 122.167 119.950 -0.015 0.000 2.594 64 F HA 0.319 4.846 4.527 -0.000 0.000 0.384 64 F C 1.499 177.257 175.800 -0.071 0.000 1.060 64 F CA 1.775 59.742 58.000 -0.056 0.000 1.278 64 F CB -0.200 38.797 39.000 -0.005 0.000 0.977 64 F HN 0.910 nan 8.300 nan 0.000 0.576 65 G N 5.213 113.437 108.800 -0.960 0.000 2.168 65 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 65 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 65 G C 0.251 175.021 174.900 -0.217 0.000 0.997 65 G CA 0.271 44.971 45.100 -0.667 0.000 0.708 65 G HN 1.494 nan 8.290 nan 0.000 0.520 66 H N -1.430 117.548 119.070 -0.155 0.000 2.770 66 H HA -0.166 4.390 4.556 -0.000 0.000 0.309 66 H C 0.580 175.876 175.328 -0.054 0.000 1.206 66 H CA 1.238 57.242 56.048 -0.074 0.000 1.147 66 H CB -1.860 27.856 29.762 -0.076 0.000 1.422 66 H HN 0.598 nan 8.280 nan 0.000 0.420 67 S N 0.730 116.437 115.700 0.012 0.000 2.499 67 S HA 0.275 4.745 4.470 -0.000 0.000 0.279 67 S C 0.805 175.391 174.600 -0.022 0.000 1.219 67 S CA -0.822 57.382 58.200 0.006 0.000 1.062 67 S CB 2.146 65.351 63.200 0.009 0.000 0.978 67 S HN 0.312 nan 8.310 nan 0.000 0.489 68 K N 4.091 124.469 120.400 -0.037 0.000 2.262 68 K HA 0.207 4.527 4.320 -0.000 0.000 0.288 68 K C -0.583 175.924 176.600 -0.156 0.000 1.090 68 K CA -0.100 56.136 56.287 -0.084 0.000 0.918 68 K CB -0.233 32.238 32.500 -0.048 0.000 1.139 68 K HN 0.335 nan 8.250 nan 0.000 0.462 69 I N 3.599 123.971 120.570 -0.330 0.000 2.440 69 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 69 I C 0.541 176.442 176.117 -0.361 0.000 0.995 69 I CA -0.285 60.774 61.300 -0.401 0.000 1.306 69 I CB 1.203 38.789 38.000 -0.690 0.000 1.407 69 I HN 0.748 nan 8.210 nan 0.000 0.501 70 E N 2.280 122.398 120.200 -0.137 0.000 2.428 70 E HA 0.858 5.208 4.350 -0.000 0.000 0.259 70 E C -0.570 176.101 176.600 0.118 0.000 0.930 70 E CA -1.151 55.236 56.400 -0.021 0.000 0.823 70 E CB 2.717 32.361 29.700 -0.093 0.000 1.403 70 E HN 0.794 nan 8.360 nan 0.000 0.415 71 G N -0.003 108.857 108.800 0.101 0.000 2.358 71 G HA2 0.242 4.202 3.960 -0.000 0.000 0.303 71 G HA3 0.242 4.202 3.960 -0.000 0.000 0.303 71 G C -1.751 173.213 174.900 0.107 0.000 1.537 71 G CA -1.087 44.033 45.100 0.034 0.000 0.928 71 G HN 0.251 nan 8.290 nan 0.000 0.656 72 F N 0.403 120.445 119.950 0.154 0.000 2.384 72 F HA 0.576 5.103 4.527 -0.000 0.000 0.338 72 F C 0.112 176.159 175.800 0.411 0.000 1.103 72 F CA -0.197 57.906 58.000 0.173 0.000 1.157 72 F CB 1.464 40.452 39.000 -0.020 0.000 1.167 72 F HN 0.495 nan 8.300 nan 0.000 0.529 73 Y N 3.035 123.636 120.300 0.500 0.000 2.326 73 Y HA 0.686 5.236 4.550 -0.000 0.000 0.331 73 Y C -0.951 175.187 175.900 0.397 0.000 0.962 73 Y CA -1.458 56.920 58.100 0.463 0.000 1.167 73 Y CB 0.883 39.596 38.460 0.420 0.000 1.148 73 Y HN 0.615 nan 8.280 nan 0.000 0.463 74 A N 5.798 128.588 122.820 -0.049 0.000 2.318 74 A HA 0.822 5.142 4.320 -0.000 0.000 0.324 74 A C -1.640 175.750 177.584 -0.323 0.000 1.170 74 A CA -0.618 51.334 52.037 -0.142 0.000 0.810 74 A CB 0.918 19.872 19.000 -0.076 0.000 1.198 74 A HN 0.538 nan 8.150 nan 0.000 0.484 75 V N 3.443 123.204 119.914 -0.255 0.000 2.604 75 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 75 V C -2.564 173.398 176.094 -0.221 0.000 1.043 75 V CA -2.037 60.102 62.300 -0.268 0.000 0.888 75 V CB 1.936 33.649 31.823 -0.184 0.000 0.995 75 V HN 0.763 nan 8.190 nan 0.000 0.429 76 P HA 0.049 nan 4.420 nan 0.000 0.264 76 P C -0.513 176.664 177.300 -0.206 0.000 1.193 76 P CA 0.097 63.012 63.100 -0.308 0.000 0.763 76 P CB 0.302 31.727 31.700 -0.457 0.000 0.810 77 D N 3.990 124.345 120.400 -0.076 0.000 2.608 77 D HA 0.045 4.685 4.640 -0.000 0.000 0.224 77 D C -0.242 176.080 176.300 0.036 0.000 1.123 77 D CA 0.153 54.152 54.000 -0.002 0.000 1.030 77 D CB -0.382 40.416 40.800 -0.004 0.000 1.093 77 D HN 0.315 nan 8.370 nan 0.000 0.497 78 Q N -0.743 119.117 119.800 0.100 0.000 2.633 78 Q HA 0.289 4.629 4.340 -0.000 0.000 0.289 78 Q C -0.902 175.228 176.000 0.216 0.000 0.940 78 Q CA -1.135 54.747 55.803 0.132 0.000 0.785 78 Q CB 0.033 28.839 28.738 0.114 0.000 1.467 78 Q HN 0.129 nan 8.270 nan 0.000 0.401 79 T N -0.690 113.931 114.554 0.111 0.000 2.902 79 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 79 T C 0.725 175.368 174.700 -0.095 0.000 1.012 79 T CA 0.266 62.387 62.100 0.035 0.000 1.151 79 T CB 0.584 69.454 68.868 0.004 0.000 0.946 79 T HN 0.726 nan 8.240 nan 0.000 0.542 80 G N 3.159 111.762 108.800 -0.329 0.000 2.531 80 G HA2 0.597 4.557 3.960 -0.000 0.000 0.253 80 G HA3 0.597 4.557 3.960 -0.000 0.000 0.253 80 G C -2.247 172.465 174.900 -0.313 0.000 1.439 80 G CA -1.398 43.244 45.100 -0.762 0.000 1.056 80 G HN 0.695 nan 8.290 nan 0.000 0.555 81 P HA 0.282 nan 4.420 nan 0.000 0.272 81 P C -0.696 176.410 177.300 -0.323 0.000 1.230 81 P CA -0.023 62.919 63.100 -0.263 0.000 0.788 81 P CB 0.582 32.231 31.700 -0.084 0.000 0.949 82 H N 0.519 119.625 119.070 0.059 0.000 2.573 82 H HA 0.356 4.912 4.556 -0.000 0.000 0.351 82 H C -2.249 173.126 175.328 0.079 0.000 1.163 82 H CA -2.095 53.984 56.048 0.053 0.000 1.205 82 H CB 1.124 30.922 29.762 0.061 0.000 1.605 82 H HN 0.323 nan 8.280 nan 0.000 0.525 83 P HA 0.294 nan 4.420 nan 0.000 0.274 83 P C -0.879 176.592 177.300 0.285 0.000 1.231 83 P CA -0.343 62.883 63.100 0.211 0.000 0.790 83 P CB 1.211 33.034 31.700 0.205 0.000 0.951 84 A N 2.626 125.587 122.820 0.236 0.000 2.430 84 A HA 0.825 5.145 4.320 -0.000 0.000 0.300 84 A C -1.120 176.518 177.584 0.091 0.000 1.124 84 A CA -0.859 51.303 52.037 0.209 0.000 0.766 84 A CB 1.196 20.301 19.000 0.175 0.000 1.328 84 A HN 0.499 nan 8.150 nan 0.000 0.424 85 L N 0.999 122.238 121.223 0.027 0.000 2.436 85 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 85 L C -1.256 175.528 176.870 -0.143 0.000 0.974 85 L CA -0.856 53.879 54.840 -0.175 0.000 0.826 85 L CB 2.262 44.038 42.059 -0.471 0.000 1.291 85 L HN 0.426 nan 8.230 nan 0.000 0.406 86 V N 3.657 123.443 119.914 -0.214 0.000 2.328 86 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 86 V C 0.139 175.856 176.094 -0.628 0.000 1.021 86 V CA -0.518 61.587 62.300 -0.325 0.000 0.838 86 V CB 1.473 33.125 31.823 -0.286 0.000 0.999 86 V HN 0.652 nan 8.190 nan 0.000 0.447 87 R N 4.741 124.881 120.500 -0.600 0.000 2.312 87 R HA 0.517 4.857 4.340 -0.000 0.000 0.311 87 R C -1.577 174.361 176.300 -0.603 0.000 1.004 87 R CA -0.367 55.432 56.100 -0.502 0.000 0.902 87 R CB 0.824 30.964 30.300 -0.266 0.000 1.073 87 R HN 0.488 nan 8.270 nan 0.000 0.457 88 F N 3.982 123.881 119.950 -0.086 0.000 2.427 88 F HA 0.247 4.774 4.527 -0.000 0.000 0.346 88 F C 0.561 176.336 175.800 -0.041 0.000 1.120 88 F CA -0.905 57.029 58.000 -0.110 0.000 1.033 88 F CB 1.121 40.054 39.000 -0.113 0.000 1.126 88 F HN 0.663 nan 8.300 nan 0.000 0.462 89 H N 0.500 119.679 119.070 0.182 0.000 2.546 89 H HA 0.666 5.222 4.556 -0.000 0.000 0.365 89 H C 0.352 175.791 175.328 0.185 0.000 1.220 89 H CA -0.941 55.199 56.048 0.154 0.000 1.386 89 H CB 0.335 30.161 29.762 0.106 0.000 1.510 89 H HN 0.705 nan 8.280 nan 0.000 0.591 90 G N -0.450 108.602 108.800 0.421 0.000 2.572 90 G HA2 0.116 4.076 3.960 -0.000 0.000 0.261 90 G HA3 0.116 4.076 3.960 -0.000 0.000 0.261 90 G C -1.058 174.105 174.900 0.439 0.000 1.197 90 G CA -0.791 44.534 45.100 0.376 0.000 0.870 90 G HN 0.763 nan 8.290 nan 0.000 0.548 91 Y N 1.024 121.460 120.300 0.226 0.000 2.804 91 Y HA -0.118 4.432 4.550 -0.000 0.000 0.338 91 Y C 1.469 177.490 175.900 0.200 0.000 1.252 91 Y CA 1.284 59.506 58.100 0.202 0.000 1.576 91 Y CB 0.078 38.600 38.460 0.102 0.000 1.223 91 Y HN 0.857 nan 8.280 nan 0.000 0.536 92 N N 2.638 121.215 118.700 -0.204 0.000 2.678 92 N HA -0.282 4.458 4.740 -0.000 0.000 0.250 92 N C -0.225 175.295 175.510 0.018 0.000 1.136 92 N CA 1.276 54.260 53.050 -0.110 0.000 0.757 92 N CB -1.138 37.380 38.487 0.053 0.000 1.135 92 N HN 0.710 nan 8.380 nan 0.000 0.565 93 A N -1.088 121.798 122.820 0.110 0.000 2.577 93 A HA 0.423 4.743 4.320 -0.000 0.000 0.280 93 A C 0.545 178.236 177.584 0.179 0.000 1.331 93 A CA 0.367 52.540 52.037 0.227 0.000 0.935 93 A CB 0.156 19.340 19.000 0.307 0.000 1.082 93 A HN 0.385 nan 8.150 nan 0.000 0.525 94 S N 0.186 115.786 115.700 -0.167 0.000 2.429 94 S HA 0.644 5.114 4.470 -0.000 0.000 0.302 94 S C -1.362 173.136 174.600 -0.169 0.000 1.115 94 S CA -0.290 57.773 58.200 -0.227 0.000 1.095 94 S CB 0.096 62.818 63.200 -0.797 0.000 0.987 94 S HN 0.289 nan 8.310 nan 0.000 0.474 95 Y N 2.662 122.937 120.300 -0.041 0.000 2.328 95 Y HA 0.322 4.872 4.550 -0.000 0.000 0.336 95 Y C 0.391 176.316 175.900 0.042 0.000 0.960 95 Y CA -1.072 57.036 58.100 0.014 0.000 1.134 95 Y CB 1.140 39.627 38.460 0.045 0.000 1.166 95 Y HN 0.683 nan 8.280 nan 0.000 0.464 96 D N 2.505 122.999 120.400 0.156 0.000 2.751 96 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 96 D C 1.361 177.787 176.300 0.211 0.000 1.149 96 D CA 1.840 55.940 54.000 0.166 0.000 0.682 96 D CB -1.090 39.804 40.800 0.157 0.000 1.068 96 D HN 1.094 nan 8.370 nan 0.000 0.429 97 G N -1.151 107.750 108.800 0.168 0.000 2.180 97 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.263 97 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.263 97 G C 1.188 176.213 174.900 0.209 0.000 0.989 97 G CA 1.023 46.253 45.100 0.216 0.000 0.692 97 G HN 1.654 nan 8.290 nan 0.000 0.526 98 G N -0.623 108.259 108.800 0.136 0.000 2.283 98 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 98 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 98 G C 1.205 176.127 174.900 0.037 0.000 1.029 98 G CA 0.943 46.111 45.100 0.113 0.000 0.840 98 G HN 1.562 nan 8.290 nan 0.000 0.505 99 I N -0.585 119.912 120.570 -0.121 0.000 2.194 99 I HA -0.265 3.905 4.170 -0.000 0.000 0.246 99 I C 2.560 178.473 176.117 -0.339 0.000 1.093 99 I CA 2.043 63.094 61.300 -0.415 0.000 1.355 99 I CB -0.093 37.339 38.000 -0.946 0.000 1.046 99 I HN 0.463 nan 8.210 nan 0.000 0.413 100 H N 0.544 119.604 119.070 -0.017 0.000 2.387 100 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 100 H C 1.732 177.033 175.328 -0.046 0.000 1.090 100 H CA 1.680 57.737 56.048 0.014 0.000 1.332 100 H CB -0.442 29.359 29.762 0.064 0.000 1.386 100 H HN 0.491 nan 8.280 nan 0.000 0.516 101 D N 0.582 121.031 120.400 0.082 0.000 2.149 101 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 101 D C 2.313 178.676 176.300 0.104 0.000 0.972 101 D CA 0.242 54.260 54.000 0.030 0.000 0.835 101 D CB 0.168 41.016 40.800 0.081 0.000 0.966 101 D HN 0.214 nan 8.370 nan 0.000 0.476 102 I N 1.193 121.840 120.570 0.128 0.000 2.142 102 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 102 I C 2.660 178.835 176.117 0.096 0.000 1.078 102 I CA 0.724 62.131 61.300 0.179 0.000 1.343 102 I CB -1.261 36.799 38.000 0.100 0.000 1.046 102 I HN -0.097 nan 8.210 nan 0.000 0.405 103 V N 1.645 121.496 119.914 -0.105 0.000 2.287 103 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 103 V C 2.314 178.383 176.094 -0.042 0.000 1.053 103 V CA 1.912 64.095 62.300 -0.196 0.000 1.027 103 V CB -0.905 30.588 31.823 -0.550 0.000 0.646 103 V HN 0.404 nan 8.190 nan 0.000 0.447 104 N N -0.892 117.793 118.700 -0.025 0.000 2.149 104 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 104 N C 1.530 177.118 175.510 0.130 0.000 1.019 104 N CA 1.653 54.703 53.050 -0.001 0.000 0.857 104 N CB -0.457 37.960 38.487 -0.116 0.000 0.997 104 N HN 0.650 nan 8.380 nan 0.000 0.426 105 W N 1.369 122.747 121.300 0.130 0.000 2.363 105 W HA -0.060 4.600 4.660 -0.000 0.000 0.296 105 W C 2.445 179.108 176.519 0.240 0.000 1.212 105 W CA 1.055 58.511 57.345 0.184 0.000 1.260 105 W CB -0.204 29.303 29.460 0.080 0.000 1.131 105 W HN 0.060 nan 8.180 nan 0.000 0.530 106 A N 0.024 123.043 122.820 0.332 0.000 1.902 106 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 106 A C 1.875 179.515 177.584 0.094 0.000 1.181 106 A CA 1.308 53.438 52.037 0.154 0.000 0.623 106 A CB -1.023 17.985 19.000 0.012 0.000 0.818 106 A HN 0.296 nan 8.150 nan 0.000 0.443 107 L N -1.139 120.130 121.223 0.077 0.000 2.191 107 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 107 L C 2.124 178.964 176.870 -0.050 0.000 1.103 107 L CA 0.941 55.773 54.840 -0.014 0.000 0.769 107 L CB -0.576 41.452 42.059 -0.052 0.000 0.908 107 L HN 0.499 nan 8.230 nan 0.000 0.438 108 H N -0.282 118.843 119.070 0.092 0.000 2.547 108 H HA 0.058 4.614 4.556 -0.000 0.000 0.266 108 H C 1.483 176.785 175.328 -0.044 0.000 0.988 108 H CA 0.861 56.984 56.048 0.124 0.000 1.147 108 H CB 0.484 30.460 29.762 0.358 0.000 1.365 108 H HN 0.474 nan 8.280 nan 0.000 0.589 109 G N 0.315 109.105 108.800 -0.016 0.000 2.134 109 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.209 109 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.209 109 G C -0.691 174.004 174.900 -0.342 0.000 0.993 109 G CA -0.395 44.572 45.100 -0.222 0.000 0.669 109 G HN 0.307 nan 8.290 nan 0.000 0.519 110 Y N 0.380 120.759 120.300 0.133 0.000 2.364 110 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 110 Y C 0.609 176.537 175.900 0.047 0.000 0.975 110 Y CA -0.593 57.569 58.100 0.104 0.000 1.089 110 Y CB 1.944 40.471 38.460 0.111 0.000 1.192 110 Y HN 0.453 nan 8.280 nan 0.000 0.454 111 A N 2.815 125.747 122.820 0.186 0.000 2.438 111 A HA 0.499 4.819 4.320 -0.000 0.000 0.280 111 A C -0.157 177.556 177.584 0.214 0.000 1.160 111 A CA -0.056 52.040 52.037 0.099 0.000 0.821 111 A CB -0.435 18.710 19.000 0.241 0.000 1.101 111 A HN 0.698 nan 8.150 nan 0.000 0.515 112 T N 3.043 117.688 114.554 0.151 0.000 2.807 112 T HA 0.508 4.858 4.350 -0.000 0.000 0.279 112 T C -0.991 173.954 174.700 0.409 0.000 0.993 112 T CA -0.114 62.117 62.100 0.219 0.000 0.970 112 T CB 0.729 69.688 68.868 0.152 0.000 0.950 112 T HN 0.474 nan 8.240 nan 0.000 0.441 113 F N 2.543 122.618 119.950 0.208 0.000 2.426 113 F HA 0.661 5.188 4.527 -0.000 0.000 0.348 113 F C 0.266 176.083 175.800 0.028 0.000 1.124 113 F CA -1.391 56.739 58.000 0.216 0.000 1.008 113 F CB 1.135 40.216 39.000 0.135 0.000 1.139 113 F HN 0.612 nan 8.300 nan 0.000 0.452 114 G N 7.786 116.318 108.800 -0.446 0.000 2.922 114 G HA2 0.284 4.244 3.960 -0.000 0.000 0.335 114 G HA3 0.284 4.244 3.960 -0.000 0.000 0.335 114 G C -0.311 174.059 174.900 -0.883 0.000 1.016 114 G CA -0.710 44.089 45.100 -0.503 0.000 1.306 114 G HN 0.780 nan 8.290 nan 0.000 0.465 115 M N 3.179 122.028 119.600 -1.252 0.000 2.269 115 M HA 0.230 4.710 4.480 -0.000 0.000 0.350 115 M C -0.515 175.666 176.300 -0.198 0.000 1.429 115 M CA 0.047 54.858 55.300 -0.815 0.000 1.063 115 M CB 0.316 32.748 32.600 -0.281 0.000 1.841 115 M HN 0.174 nan 8.290 nan 0.000 0.455 116 L N 6.300 127.486 121.223 -0.062 0.000 2.281 116 L HA 0.295 4.635 4.340 -0.000 0.000 0.285 116 L C -0.365 176.570 176.870 0.110 0.000 1.074 116 L CA -0.909 54.004 54.840 0.122 0.000 0.817 116 L CB 1.026 43.100 42.059 0.025 0.000 1.168 116 L HN 0.455 nan 8.230 nan 0.000 0.434 117 V N 4.471 124.493 119.914 0.180 0.000 2.521 117 V HA 0.065 4.185 4.120 -0.000 0.000 0.286 117 V C 0.835 176.898 176.094 -0.051 0.000 1.034 117 V CA -0.520 61.769 62.300 -0.017 0.000 1.045 117 V CB 0.248 31.973 31.823 -0.162 0.000 0.974 117 V HN 0.731 nan 8.190 nan 0.000 0.480 118 R N 4.046 124.493 120.500 -0.089 0.000 2.669 118 R HA -0.070 4.270 4.340 -0.000 0.000 0.283 118 R C 1.534 177.797 176.300 -0.062 0.000 0.851 118 R CA 0.939 57.003 56.100 -0.060 0.000 1.126 118 R CB -0.561 29.689 30.300 -0.084 0.000 0.883 118 R HN 1.225 nan 8.270 nan 0.000 0.418 119 G N 1.927 110.725 108.800 -0.005 0.000 2.238 119 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.270 119 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.270 119 G C 0.674 175.545 174.900 -0.047 0.000 0.977 119 G CA 1.110 46.251 45.100 0.068 0.000 0.639 119 G HN 0.675 nan 8.290 nan 0.000 0.544 120 Q N -1.060 118.548 119.800 -0.320 0.000 2.093 120 Q HA 0.383 4.723 4.340 -0.000 0.000 0.234 120 Q C 2.763 178.637 176.000 -0.211 0.000 0.988 120 Q CA 0.421 55.962 55.803 -0.437 0.000 0.855 120 Q CB -0.383 27.991 28.738 -0.607 0.000 1.026 120 Q HN 0.380 nan 8.270 nan 0.000 0.506 121 G N -0.426 108.243 108.800 -0.218 0.000 2.534 121 G HA2 0.284 4.244 3.960 -0.000 0.000 0.217 121 G HA3 0.284 4.244 3.960 -0.000 0.000 0.217 121 G C 0.391 175.220 174.900 -0.117 0.000 1.128 121 G CA 0.744 45.682 45.100 -0.270 0.000 0.784 121 G HN 0.520 nan 8.290 nan 0.000 0.542 122 G N -2.084 106.678 108.800 -0.063 0.000 2.344 122 G HA2 0.494 4.454 3.960 -0.000 0.000 0.282 122 G HA3 0.494 4.454 3.960 -0.000 0.000 0.282 122 G C -0.542 174.337 174.900 -0.035 0.000 1.281 122 G CA 0.230 45.300 45.100 -0.050 0.000 0.877 122 G HN 1.075 nan 8.290 nan 0.000 0.494 123 S N -1.247 114.425 115.700 -0.046 0.000 3.294 123 S HA -0.080 4.390 4.470 -0.000 0.000 0.853 123 S C -0.117 174.468 174.600 -0.026 0.000 1.111 123 S CA 0.822 58.992 58.200 -0.050 0.000 1.104 123 S CB -0.308 62.862 63.200 -0.049 0.000 0.765 123 S HN 1.226 nan 8.310 nan 0.000 0.265 124 E N 0.721 120.904 120.200 -0.028 0.000 2.277 124 E HA 0.442 4.792 4.350 -0.000 0.000 0.274 124 E C -0.991 175.617 176.600 0.013 0.000 1.022 124 E CA -0.578 55.821 56.400 -0.002 0.000 0.853 124 E CB 0.917 30.613 29.700 -0.007 0.000 1.086 124 E HN 0.481 nan 8.360 nan 0.000 0.397 125 D N 2.789 123.214 120.400 0.042 0.000 2.440 125 D HA 0.091 4.731 4.640 -0.000 0.000 0.252 125 D C 0.414 176.749 176.300 0.058 0.000 1.180 125 D CA -0.415 53.621 54.000 0.061 0.000 0.894 125 D CB 1.328 42.198 40.800 0.117 0.000 1.111 125 D HN 0.494 nan 8.370 nan 0.000 0.544 126 T N -0.388 114.188 114.554 0.036 0.000 3.088 126 T HA 0.018 4.368 4.350 -0.000 0.000 0.259 126 T C 1.033 175.749 174.700 0.027 0.000 1.122 126 T CA -0.006 62.108 62.100 0.023 0.000 1.095 126 T CB -0.274 68.594 68.868 0.000 0.000 0.930 126 T HN 0.308 nan 8.240 nan 0.000 0.508 127 S N 1.799 117.530 115.700 0.051 0.000 2.537 127 S HA 0.348 4.818 4.470 -0.000 0.000 0.286 127 S C 0.275 174.918 174.600 0.072 0.000 1.299 127 S CA -0.921 57.322 58.200 0.072 0.000 1.067 127 S CB 0.333 63.609 63.200 0.126 0.000 0.864 127 S HN 0.242 nan 8.310 nan 0.000 0.494 128 V N 3.422 123.373 119.914 0.062 0.000 3.051 128 V HA 0.212 4.332 4.120 -0.000 0.000 0.306 128 V C 0.925 177.062 176.094 0.071 0.000 1.083 128 V CA -0.467 61.869 62.300 0.060 0.000 1.104 128 V CB 1.100 32.953 31.823 0.049 0.000 1.027 128 V HN 1.010 nan 8.190 nan 0.000 0.483 129 T N 5.150 119.749 114.554 0.076 0.000 2.811 129 T HA 0.244 4.594 4.350 -0.000 0.000 0.309 129 T C -1.460 173.296 174.700 0.094 0.000 1.005 129 T CA -0.657 61.501 62.100 0.097 0.000 0.955 129 T CB 1.119 70.067 68.868 0.134 0.000 0.970 129 T HN 0.620 nan 8.240 nan 0.000 0.496 130 P HA -0.003 nan 4.420 nan 0.000 0.216 130 P C 0.914 178.266 177.300 0.087 0.000 1.157 130 P CA 1.015 64.164 63.100 0.082 0.000 0.880 130 P CB 0.222 31.972 31.700 0.082 0.000 0.791 131 G N -2.939 105.932 108.800 0.117 0.000 2.664 131 G HA2 0.505 4.465 3.960 -0.000 0.000 0.303 131 G HA3 0.505 4.465 3.960 -0.000 0.000 0.303 131 G C -0.690 174.292 174.900 0.138 0.000 1.243 131 G CA -0.172 44.993 45.100 0.108 0.000 0.826 131 G HN 0.226 nan 8.290 nan 0.000 0.498 132 G N -0.989 107.871 108.800 0.100 0.000 2.544 132 G HA2 0.568 4.527 3.960 -0.000 0.000 0.242 132 G HA3 0.568 4.527 3.960 -0.000 0.000 0.242 132 G C -0.225 174.807 174.900 0.219 0.000 1.247 132 G CA 0.759 45.893 45.100 0.056 0.000 0.840 132 G HN 1.415 nan 8.290 nan 0.000 0.578 133 H N -1.776 117.375 119.070 0.135 0.000 2.981 133 H HA 0.710 5.266 4.556 -0.000 0.000 0.327 133 H C -0.182 175.226 175.328 0.132 0.000 1.342 133 H CA -0.553 55.629 56.048 0.224 0.000 1.123 133 H CB 0.777 30.571 29.762 0.054 0.000 1.851 133 H HN 0.735 nan 8.280 nan 0.000 0.531 134 A N 1.418 124.445 122.820 0.345 0.000 2.407 134 A HA 0.332 4.652 4.320 -0.000 0.000 0.248 134 A C 0.233 177.891 177.584 0.125 0.000 1.082 134 A CA -0.741 51.391 52.037 0.158 0.000 0.785 134 A CB 0.008 19.098 19.000 0.151 0.000 1.020 134 A HN 0.850 nan 8.150 nan 0.000 0.489 135 L N 1.985 123.211 121.223 0.004 0.000 2.667 135 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 135 L C 0.782 177.628 176.870 -0.040 0.000 1.217 135 L CA 1.516 56.325 54.840 -0.051 0.000 0.935 135 L CB -0.656 41.368 42.059 -0.058 0.000 1.193 135 L HN 1.329 nan 8.230 nan 0.000 0.493 136 G N 4.508 113.210 108.800 -0.163 0.000 2.343 136 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.465 136 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.465 136 G C -0.366 174.293 174.900 -0.402 0.000 1.282 136 G CA -0.162 44.783 45.100 -0.258 0.000 0.996 136 G HN 0.639 nan 8.290 nan 0.000 0.521 137 W N -0.261 120.987 121.300 -0.087 0.000 2.762 137 W HA 0.130 4.790 4.660 0.000 0.000 0.265 137 W C 2.510 178.792 176.519 -0.395 0.000 1.263 137 W CA 0.647 57.661 57.345 -0.551 0.000 1.411 137 W CB -0.346 28.462 29.460 -1.086 0.000 1.065 137 W HN 0.375 nan 8.180 nan 0.000 0.609 138 M N 0.489 120.215 119.600 0.209 0.000 2.192 138 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 138 M C 1.646 178.003 176.300 0.094 0.000 1.071 138 M CA 2.206 57.642 55.300 0.225 0.000 1.082 138 M CB -2.087 30.631 32.600 0.196 0.000 1.373 138 M HN -0.006 nan 8.290 nan 0.000 0.408 139 T N -3.932 110.564 114.554 -0.095 0.000 3.084 139 T HA 0.168 4.518 4.350 -0.000 0.000 0.270 139 T C 0.549 175.057 174.700 -0.320 0.000 1.008 139 T CA -0.445 61.506 62.100 -0.249 0.000 0.900 139 T CB 0.340 68.944 68.868 -0.439 0.000 1.084 139 T HN 0.240 nan 8.240 nan 0.000 0.538 140 K N 1.846 121.945 120.400 -0.502 0.000 2.436 140 K HA 0.334 4.654 4.320 -0.000 0.000 0.282 140 K C 1.267 177.755 176.600 -0.188 0.000 1.044 140 K CA 0.939 56.846 56.287 -0.633 0.000 1.028 140 K CB -0.517 31.597 32.500 -0.643 0.000 0.919 140 K HN 0.436 nan 8.250 nan 0.000 0.474 141 G N 4.586 113.346 108.800 -0.066 0.000 2.225 141 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 141 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 141 G C 0.462 175.424 174.900 0.103 0.000 1.024 141 G CA 0.419 45.546 45.100 0.045 0.000 0.784 141 G HN 0.820 nan 8.290 nan 0.000 0.507 142 I N -0.527 120.051 120.570 0.014 0.000 3.083 142 I HA 0.102 4.272 4.170 -0.000 0.000 0.273 142 I C 2.012 178.055 176.117 -0.123 0.000 1.297 142 I CA 0.549 61.780 61.300 -0.116 0.000 1.452 142 I CB 0.025 37.773 38.000 -0.419 0.000 1.078 142 I HN 0.347 nan 8.210 nan 0.000 0.484 143 L N -0.272 120.942 121.223 -0.013 0.000 2.627 143 L HA 0.131 4.471 4.340 -0.000 0.000 0.233 143 L C 0.476 177.358 176.870 0.019 0.000 1.144 143 L CA 0.096 54.956 54.840 0.033 0.000 0.892 143 L CB -0.284 41.830 42.059 0.092 0.000 1.039 143 L HN 0.168 nan 8.230 nan 0.000 0.442 144 S N -0.570 115.133 115.700 0.004 0.000 2.570 144 S HA 0.160 4.630 4.470 -0.000 0.000 0.286 144 S C 0.625 175.215 174.600 -0.017 0.000 1.143 144 S CA -0.869 57.324 58.200 -0.013 0.000 0.921 144 S CB 1.160 64.368 63.200 0.013 0.000 1.108 144 S HN 0.348 nan 8.310 nan 0.000 0.456 145 K N 2.459 122.765 120.400 -0.157 0.000 2.211 145 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 145 K C 0.513 177.084 176.600 -0.047 0.000 1.047 145 K CA 1.674 57.791 56.287 -0.283 0.000 0.935 145 K CB -0.236 31.480 32.500 -1.307 0.000 0.728 145 K HN 0.481 nan 8.250 nan 0.000 0.452 146 D N 1.250 121.654 120.400 0.007 0.000 2.224 146 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 146 D C 1.823 178.239 176.300 0.194 0.000 0.965 146 D CA 1.893 55.999 54.000 0.178 0.000 0.852 146 D CB 0.114 40.990 40.800 0.126 0.000 0.947 146 D HN 0.580 nan 8.370 nan 0.000 0.494 147 T N -2.712 111.932 114.554 0.149 0.000 3.044 147 T HA -0.034 4.316 4.350 -0.000 0.000 0.250 147 T C 0.839 175.618 174.700 0.132 0.000 1.081 147 T CA -0.509 61.677 62.100 0.142 0.000 1.040 147 T CB -0.381 68.550 68.868 0.105 0.000 0.962 147 T HN -0.091 nan 8.240 nan 0.000 0.506 148 Y N 2.527 122.807 120.300 -0.034 0.000 2.717 148 Y HA 0.114 4.663 4.550 -0.000 0.000 0.330 148 Y C 1.389 177.173 175.900 -0.194 0.000 1.217 148 Y CA -1.769 56.224 58.100 -0.179 0.000 1.506 148 Y CB 0.067 38.283 38.460 -0.407 0.000 1.268 148 Y HN 0.232 nan 8.280 nan 0.000 0.561 149 Y N 5.276 125.037 120.300 -0.898 0.000 2.096 149 Y HA -0.398 4.152 4.550 -0.000 0.000 0.278 149 Y C 1.414 176.830 175.900 -0.805 0.000 1.192 149 Y CA 2.415 60.040 58.100 -0.791 0.000 1.143 149 Y CB -0.729 37.215 38.460 -0.861 0.000 0.963 149 Y HN 0.752 nan 8.280 nan 0.000 0.505 150 Y N 0.213 119.840 120.300 -1.122 0.000 2.571 150 Y HA -0.085 4.465 4.550 -0.000 0.000 0.294 150 Y C 2.675 178.267 175.900 -0.513 0.000 1.141 150 Y CA 1.260 58.863 58.100 -0.828 0.000 1.308 150 Y CB -0.527 37.486 38.460 -0.746 0.000 1.002 150 Y HN 0.149 nan 8.280 nan 0.000 0.551 151 R N 0.001 120.383 120.500 -0.197 0.000 2.073 151 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 151 R C 2.482 178.738 176.300 -0.072 0.000 1.134 151 R CA 1.529 57.750 56.100 0.202 0.000 0.952 151 R CB -0.760 29.645 30.300 0.176 0.000 0.850 151 R HN 0.414 nan 8.270 nan 0.000 0.433 152 G N -0.044 108.646 108.800 -0.183 0.000 2.408 152 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 152 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 152 G C 1.421 176.314 174.900 -0.012 0.000 1.150 152 G CA 0.769 45.841 45.100 -0.047 0.000 0.776 152 G HN 0.226 nan 8.290 nan 0.000 0.542 153 V N 0.011 119.842 119.914 -0.139 0.000 2.295 153 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 153 V C 2.454 178.685 176.094 0.227 0.000 1.049 153 V CA 1.325 63.605 62.300 -0.033 0.000 1.024 153 V CB -0.691 31.038 31.823 -0.156 0.000 0.648 153 V HN 0.356 nan 8.190 nan 0.000 0.447 154 Y N 0.091 120.447 120.300 0.094 0.000 2.181 154 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 154 Y C 2.302 178.233 175.900 0.053 0.000 1.146 154 Y CA 0.886 59.036 58.100 0.084 0.000 1.164 154 Y CB -0.828 37.779 38.460 0.245 0.000 0.982 154 Y HN 0.171 nan 8.280 nan 0.000 0.515 155 L N -0.560 120.820 121.223 0.262 0.000 2.093 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 155 L C 1.910 178.888 176.870 0.180 0.000 1.085 155 L CA 1.228 56.168 54.840 0.166 0.000 0.755 155 L CB -0.497 41.609 42.059 0.079 0.000 0.904 155 L HN 0.105 nan 8.230 nan 0.000 0.435 156 D N 0.429 120.953 120.400 0.206 0.000 2.178 156 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 156 D C 2.226 178.724 176.300 0.330 0.000 0.980 156 D CA 1.408 55.581 54.000 0.289 0.000 0.842 156 D CB 0.003 40.938 40.800 0.225 0.000 0.948 156 D HN 0.315 nan 8.370 nan 0.000 0.472 157 A N 0.741 123.699 122.820 0.230 0.000 1.877 157 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 157 A C 2.554 180.251 177.584 0.190 0.000 1.186 157 A CA 1.315 53.499 52.037 0.244 0.000 0.620 157 A CB -0.801 18.099 19.000 -0.167 0.000 0.822 157 A HN 0.141 nan 8.150 nan 0.000 0.443 158 V N 0.217 120.179 119.914 0.079 0.000 2.295 158 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 158 V C 2.689 178.778 176.094 -0.009 0.000 1.049 158 V CA 2.367 64.680 62.300 0.022 0.000 1.024 158 V CB -0.863 30.960 31.823 0.001 0.000 0.648 158 V HN 0.623 nan 8.190 nan 0.000 0.447 159 R N 1.164 121.673 120.500 0.014 0.000 2.096 159 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 159 R C 2.129 178.201 176.300 -0.379 0.000 1.127 159 R CA 1.836 57.866 56.100 -0.117 0.000 0.968 159 R CB -1.094 29.228 30.300 0.036 0.000 0.861 159 R HN 0.457 nan 8.270 nan 0.000 0.440 160 A N 0.431 123.143 122.820 -0.181 0.000 1.908 160 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 160 A C 2.292 179.713 177.584 -0.271 0.000 1.181 160 A CA 1.644 53.552 52.037 -0.214 0.000 0.627 160 A CB -0.635 18.591 19.000 0.376 0.000 0.818 160 A HN 0.366 nan 8.150 nan 0.000 0.445 161 L N -0.787 120.360 121.223 -0.127 0.000 2.093 161 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 161 L C 2.577 179.302 176.870 -0.243 0.000 1.085 161 L CA 1.559 56.313 54.840 -0.144 0.000 0.755 161 L CB -0.542 41.484 42.059 -0.056 0.000 0.904 161 L HN 0.478 nan 8.230 nan 0.000 0.435 162 E N -0.576 119.472 120.200 -0.253 0.000 2.150 162 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 162 E C 2.252 178.627 176.600 -0.375 0.000 0.985 162 E CA 1.080 57.325 56.400 -0.259 0.000 0.814 162 E CB -0.017 29.561 29.700 -0.204 0.000 0.752 162 E HN 0.284 nan 8.360 nan 0.000 0.466 163 V N 1.475 121.059 119.914 -0.549 0.000 2.323 163 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 163 V C 2.208 177.634 176.094 -1.113 0.000 1.041 163 V CA 1.026 62.884 62.300 -0.737 0.000 1.025 163 V CB -0.247 31.026 31.823 -0.917 0.000 0.656 163 V HN 0.255 nan 8.190 nan 0.000 0.451 164 I N 0.668 120.631 120.570 -1.012 0.000 2.179 164 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 164 I C 2.689 178.421 176.117 -0.641 0.000 1.088 164 I CA 2.163 62.843 61.300 -1.033 0.000 1.357 164 I CB -1.366 36.347 38.000 -0.477 0.000 1.051 164 I HN 0.556 nan 8.210 nan 0.000 0.409 165 Q N 1.137 120.699 119.800 -0.397 0.000 2.226 165 Q HA -0.194 4.145 4.340 -0.000 0.000 0.204 165 Q C 2.044 177.927 176.000 -0.194 0.000 0.975 165 Q CA 2.392 58.056 55.803 -0.233 0.000 0.866 165 Q CB -0.221 28.401 28.738 -0.193 0.000 0.915 165 Q HN 0.548 nan 8.270 nan 0.000 0.440 166 S N -0.554 114.993 115.700 -0.256 0.000 2.515 166 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 166 S C 0.254 174.895 174.600 0.069 0.000 0.987 166 S CA -0.427 57.703 58.200 -0.116 0.000 0.936 166 S CB -0.220 62.901 63.200 -0.131 0.000 0.766 166 S HN 0.259 nan 8.310 nan 0.000 0.528 167 F N 3.570 123.444 119.950 -0.127 0.000 2.529 167 F HA 0.327 4.854 4.527 -0.000 0.000 0.365 167 F C -0.908 174.860 175.800 -0.054 0.000 1.102 167 F CA -2.997 54.943 58.000 -0.100 0.000 1.271 167 F CB 0.088 39.028 39.000 -0.101 0.000 1.120 167 F HN 0.048 nan 8.300 nan 0.000 0.579 168 P HA -0.193 nan 4.420 nan 0.000 0.216 168 P C 0.991 178.323 177.300 0.053 0.000 1.153 168 P CA 1.580 64.712 63.100 0.052 0.000 0.848 168 P CB -0.012 31.695 31.700 0.010 0.000 0.787 169 E N 0.537 120.787 120.200 0.084 0.000 2.516 169 E HA 0.002 4.352 4.350 -0.000 0.000 0.199 169 E C 0.007 176.693 176.600 0.145 0.000 1.069 169 E CA 0.299 56.752 56.400 0.087 0.000 0.876 169 E CB -0.449 29.357 29.700 0.175 0.000 0.843 169 E HN 0.084 nan 8.360 nan 0.000 0.530 170 V N 2.354 122.370 119.914 0.169 0.000 2.398 170 V HA 0.082 4.202 4.120 -0.000 0.000 0.286 170 V C -0.222 175.906 176.094 0.056 0.000 1.026 170 V CA -0.899 61.499 62.300 0.163 0.000 0.868 170 V CB 1.606 33.546 31.823 0.194 0.000 0.982 170 V HN 0.058 nan 8.190 nan 0.000 0.443 171 D N 4.115 124.545 120.400 0.050 0.000 2.402 171 D HA 0.046 4.686 4.640 -0.000 0.000 0.235 171 D C 1.481 177.759 176.300 -0.038 0.000 1.226 171 D CA -0.177 53.828 54.000 0.009 0.000 0.918 171 D CB 0.870 41.700 40.800 0.050 0.000 1.043 171 D HN 0.808 nan 8.370 nan 0.000 0.506 172 E N 2.811 122.918 120.200 -0.155 0.000 2.284 172 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 172 E C 0.450 176.905 176.600 -0.243 0.000 1.008 172 E CA 1.139 57.396 56.400 -0.237 0.000 0.829 172 E CB -0.255 29.237 29.700 -0.347 0.000 0.744 172 E HN 0.559 nan 8.360 nan 0.000 0.491 173 H N 0.476 119.551 119.070 0.007 0.000 2.539 173 H HA 0.254 4.810 4.556 -0.000 0.000 0.267 173 H C 0.372 175.711 175.328 0.019 0.000 0.982 173 H CA 0.367 56.419 56.048 0.007 0.000 1.146 173 H CB 0.338 30.103 29.762 0.005 0.000 1.382 173 H HN 0.136 nan 8.280 nan 0.000 0.577 174 R N 0.761 121.327 120.500 0.110 0.000 2.782 174 R HA 0.350 4.690 4.340 -0.000 0.000 0.293 174 R C -0.655 175.700 176.300 0.093 0.000 1.333 174 R CA -0.112 56.052 56.100 0.107 0.000 1.479 174 R CB 0.813 31.186 30.300 0.123 0.000 1.306 174 R HN 0.028 nan 8.270 nan 0.000 0.654 175 I N 0.533 121.133 120.570 0.051 0.000 2.354 175 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 175 I C 0.616 176.735 176.117 0.002 0.000 0.989 175 I CA -0.688 60.628 61.300 0.026 0.000 1.188 175 I CB 1.977 39.972 38.000 -0.008 0.000 1.342 175 I HN 0.225 nan 8.210 nan 0.000 0.457 176 G N 4.988 113.768 108.800 -0.032 0.000 2.453 176 G HA2 0.668 4.628 3.960 -0.000 0.000 0.323 176 G HA3 0.668 4.628 3.960 -0.000 0.000 0.323 176 G C -0.873 173.972 174.900 -0.092 0.000 1.198 176 G CA -0.513 44.549 45.100 -0.064 0.000 0.959 176 G HN 0.467 nan 8.290 nan 0.000 0.482 177 V N -0.206 119.683 119.914 -0.041 0.000 2.448 177 V HA 0.836 4.956 4.120 -0.000 0.000 0.295 177 V C -0.014 176.075 176.094 -0.009 0.000 1.025 177 V CA -0.930 61.375 62.300 0.009 0.000 0.859 177 V CB 0.581 32.497 31.823 0.155 0.000 0.988 177 V HN 0.903 nan 8.190 nan 0.000 0.431 178 I N 1.286 121.820 120.570 -0.060 0.000 3.074 178 I HA 1.131 5.301 4.170 -0.000 0.000 0.310 178 I C 0.026 176.172 176.117 0.048 0.000 1.153 178 I CA -0.814 60.453 61.300 -0.056 0.000 0.993 178 I CB 2.451 40.318 38.000 -0.222 0.000 1.237 178 I HN 1.104 nan 8.210 nan 0.000 0.443 179 G N 0.841 109.678 108.800 0.062 0.000 2.340 179 G HA2 0.516 4.476 3.960 -0.000 0.000 0.300 179 G HA3 0.516 4.476 3.960 -0.000 0.000 0.300 179 G C -1.491 173.428 174.900 0.032 0.000 1.488 179 G CA -0.229 44.935 45.100 0.107 0.000 0.878 179 G HN 1.081 nan 8.290 nan 0.000 0.618 180 G N -0.900 107.921 108.800 0.034 0.000 2.448 180 G HA2 0.793 4.753 3.960 -0.000 0.000 0.324 180 G HA3 0.793 4.753 3.960 -0.000 0.000 0.324 180 G C 0.587 175.521 174.900 0.056 0.000 1.203 180 G CA 1.007 46.035 45.100 -0.121 0.000 0.954 180 G HN 2.322 nan 8.290 nan 0.000 0.480 181 S N 0.316 116.077 115.700 0.102 0.000 4.150 181 S HA -0.407 4.063 4.470 -0.000 0.000 0.575 181 S C 1.962 176.741 174.600 0.299 0.000 1.878 181 S CA 2.260 60.683 58.200 0.372 0.000 4.245 181 S CB -1.687 61.784 63.200 0.452 0.000 0.231 181 S HN 1.200 nan 8.310 nan 0.000 0.469 182 Q N 1.332 121.314 119.800 0.305 0.000 2.084 182 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 182 Q C 2.273 178.381 176.000 0.180 0.000 0.978 182 Q CA 2.188 58.202 55.803 0.352 0.000 0.844 182 Q CB -1.196 27.805 28.738 0.440 0.000 0.898 182 Q HN 0.856 nan 8.270 nan 0.000 0.426 183 G N -0.152 108.746 108.800 0.163 0.000 2.432 183 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 183 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 183 G C 1.300 176.254 174.900 0.089 0.000 1.135 183 G CA 0.659 45.849 45.100 0.150 0.000 0.767 183 G HN 0.531 nan 8.290 nan 0.000 0.550 184 G N 0.837 109.670 108.800 0.055 0.000 2.403 184 G HA2 0.125 4.085 3.960 -0.000 0.000 0.216 184 G HA3 0.125 4.085 3.960 -0.000 0.000 0.216 184 G C 1.973 176.851 174.900 -0.036 0.000 1.154 184 G CA 1.347 46.448 45.100 0.001 0.000 0.784 184 G HN 0.594 nan 8.290 nan 0.000 0.538 185 A N 0.533 123.340 122.820 -0.022 0.000 1.929 185 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 185 A C 2.386 179.798 177.584 -0.287 0.000 1.176 185 A CA 0.904 52.886 52.037 -0.091 0.000 0.628 185 A CB -0.310 18.681 19.000 -0.016 0.000 0.816 185 A HN 0.337 nan 8.150 nan 0.000 0.444 186 L N -0.798 120.209 121.223 -0.360 0.000 2.056 186 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 186 L C 3.110 179.521 176.870 -0.766 0.000 1.078 186 L CA 0.989 55.386 54.840 -0.738 0.000 0.749 186 L CB -0.631 40.813 42.059 -1.024 0.000 0.901 186 L HN 0.442 nan 8.230 nan 0.000 0.433 187 A N 0.545 123.117 122.820 -0.414 0.000 1.883 187 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 187 A C 2.210 179.709 177.584 -0.141 0.000 1.186 187 A CA 1.658 53.635 52.037 -0.099 0.000 0.624 187 A CB -0.656 18.389 19.000 0.075 0.000 0.822 187 A HN 0.338 nan 8.150 nan 0.000 0.444 188 I N -0.435 120.039 120.570 -0.160 0.000 2.202 188 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 188 I C 3.002 178.996 176.117 -0.205 0.000 1.091 188 I CA 0.992 62.211 61.300 -0.135 0.000 1.368 188 I CB -0.378 37.560 38.000 -0.102 0.000 1.058 188 I HN 0.367 nan 8.210 nan 0.000 0.410 189 A N 0.830 123.432 122.820 -0.365 0.000 1.908 189 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 189 A C 2.541 179.885 177.584 -0.399 0.000 1.181 189 A CA 2.035 53.765 52.037 -0.511 0.000 0.627 189 A CB -0.888 17.417 19.000 -1.158 0.000 0.818 189 A HN 0.443 nan 8.150 nan 0.000 0.445 190 A N -0.213 122.384 122.820 -0.372 0.000 1.877 190 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 190 A C 2.484 179.997 177.584 -0.119 0.000 1.186 190 A CA 2.123 54.029 52.037 -0.218 0.000 0.620 190 A CB -1.029 17.885 19.000 -0.143 0.000 0.822 190 A HN 1.143 nan 8.150 nan 0.000 0.443 191 A N -0.582 122.184 122.820 -0.090 0.000 2.067 191 A HA 0.257 4.577 4.320 -0.000 0.000 0.219 191 A C 2.317 179.885 177.584 -0.027 0.000 1.158 191 A CA 1.773 53.784 52.037 -0.043 0.000 0.661 191 A CB -0.646 18.339 19.000 -0.024 0.000 0.801 191 A HN 0.967 nan 8.150 nan 0.000 0.452 192 A N -0.652 122.150 122.820 -0.029 0.000 1.975 192 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 192 A C 1.897 179.521 177.584 0.066 0.000 1.170 192 A CA 0.969 53.060 52.037 0.090 0.000 0.656 192 A CB -0.276 18.797 19.000 0.121 0.000 0.821 192 A HN 0.429 nan 8.150 nan 0.000 0.449 193 L N -0.980 120.203 121.223 -0.067 0.000 2.529 193 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 193 L C 0.817 177.615 176.870 -0.120 0.000 1.113 193 L CA 0.363 55.125 54.840 -0.129 0.000 0.861 193 L CB 0.303 42.240 42.059 -0.204 0.000 1.012 193 L HN 0.333 nan 8.230 nan 0.000 0.461 194 S N -0.366 115.279 115.700 -0.093 0.000 2.540 194 S HA 0.246 4.716 4.470 -0.000 0.000 0.275 194 S C -0.480 174.082 174.600 -0.063 0.000 1.123 194 S CA -0.737 57.416 58.200 -0.079 0.000 0.907 194 S CB 1.482 64.643 63.200 -0.066 0.000 1.081 194 S HN 0.284 nan 8.310 nan 0.000 0.476 195 D N 3.828 124.191 120.400 -0.062 0.000 2.342 195 D HA 0.151 4.791 4.640 -0.000 0.000 0.221 195 D C 1.320 177.601 176.300 -0.031 0.000 1.101 195 D CA -0.121 53.853 54.000 -0.044 0.000 0.837 195 D CB -0.249 40.523 40.800 -0.046 0.000 0.938 195 D HN 0.554 nan 8.370 nan 0.000 0.508 196 I N -0.060 120.486 120.570 -0.040 0.000 2.252 196 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 196 I C -1.203 174.899 176.117 -0.025 0.000 1.102 196 I CA 0.247 61.522 61.300 -0.042 0.000 1.385 196 I CB -1.288 36.673 38.000 -0.064 0.000 1.064 196 I HN -0.062 nan 8.210 nan 0.000 0.414 197 P HA -0.006 nan 4.420 nan 0.000 0.271 197 P C 0.281 177.579 177.300 -0.003 0.000 1.216 197 P CA 0.456 63.552 63.100 -0.007 0.000 0.771 197 P CB 0.795 32.496 31.700 0.001 0.000 0.864 198 K N 2.518 122.919 120.400 0.001 0.000 2.099 198 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 198 K C 0.419 176.995 176.600 -0.040 0.000 1.047 198 K CA 0.860 57.143 56.287 -0.007 0.000 0.963 198 K CB 0.249 32.756 32.500 0.012 0.000 0.759 198 K HN 0.391 nan 8.250 nan 0.000 0.451 199 V N -1.261 118.638 119.914 -0.026 0.000 3.102 199 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 199 V C -0.819 175.325 176.094 0.084 0.000 1.135 199 V CA -1.035 61.271 62.300 0.010 0.000 1.022 199 V CB 2.015 33.817 31.823 -0.036 0.000 1.056 199 V HN -0.197 nan 8.190 nan 0.000 0.436 200 V N 1.698 121.696 119.914 0.141 0.000 2.638 200 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 200 V C -0.640 175.457 176.094 0.005 0.000 1.052 200 V CA -0.465 61.873 62.300 0.062 0.000 0.885 200 V CB 1.866 33.702 31.823 0.022 0.000 0.999 200 V HN 0.807 nan 8.190 nan 0.000 0.424 201 V N 3.673 123.575 119.914 -0.020 0.000 2.376 201 V HA 0.819 4.939 4.120 -0.000 0.000 0.287 201 V C 0.118 176.206 176.094 -0.011 0.000 1.015 201 V CA -0.407 61.852 62.300 -0.067 0.000 0.834 201 V CB 1.652 33.431 31.823 -0.073 0.000 1.001 201 V HN 1.010 nan 8.190 nan 0.000 0.428 202 A N 3.442 126.254 122.820 -0.013 0.000 2.311 202 A HA 0.756 5.076 4.320 -0.000 0.000 0.306 202 A C -0.868 176.632 177.584 -0.141 0.000 1.189 202 A CA -0.652 51.356 52.037 -0.048 0.000 0.791 202 A CB 0.678 19.651 19.000 -0.046 0.000 1.172 202 A HN 0.760 nan 8.150 nan 0.000 0.481 203 D N 2.388 122.623 120.400 -0.275 0.000 2.295 203 D HA 0.392 5.032 4.640 -0.000 0.000 0.248 203 D C -0.213 175.535 176.300 -0.921 0.000 1.154 203 D CA 0.396 53.946 54.000 -0.749 0.000 0.857 203 D CB 0.035 40.261 40.800 -0.957 0.000 1.117 203 D HN 0.551 nan 8.370 nan 0.000 0.468 204 Y N 0.059 120.289 120.300 -0.117 0.000 3.015 204 Y HA -0.211 4.339 4.550 -0.000 0.000 0.216 204 Y C -2.118 173.840 175.900 0.097 0.000 1.134 204 Y CA -1.257 56.841 58.100 -0.002 0.000 0.783 204 Y CB -2.131 36.355 38.460 0.044 0.000 1.133 204 Y HN 0.291 nan 8.280 nan 0.000 0.422 205 P HA -0.084 nan 4.420 nan 0.000 0.264 205 P C 0.089 177.558 177.300 0.282 0.000 1.183 205 P CA 0.483 63.674 63.100 0.151 0.000 0.763 205 P CB 0.951 32.688 31.700 0.062 0.000 0.807 206 Y N 4.542 124.904 120.300 0.103 0.000 2.486 206 Y HA 0.272 4.822 4.550 -0.000 0.000 0.356 206 Y C 1.245 177.139 175.900 -0.011 0.000 1.330 206 Y CA -1.114 57.013 58.100 0.046 0.000 1.557 206 Y CB -0.002 38.457 38.460 -0.002 0.000 1.647 206 Y HN 0.269 nan 8.280 nan 0.000 0.585 207 L N 1.765 122.549 121.223 -0.732 0.000 3.739 207 L HA -0.252 4.088 4.340 -0.000 0.000 0.442 207 L C -0.342 176.164 176.870 -0.606 0.000 1.241 207 L CA 0.992 55.425 54.840 -0.679 0.000 0.819 207 L CB -2.007 39.905 42.059 -0.245 0.000 1.679 207 L HN 0.432 nan 8.230 nan 0.000 0.889 208 S N 0.452 115.871 115.700 -0.467 0.000 2.557 208 S HA 0.591 5.061 4.470 -0.000 0.000 0.291 208 S C 0.455 174.874 174.600 -0.301 0.000 1.116 208 S CA -0.189 57.837 58.200 -0.290 0.000 0.992 208 S CB 1.528 64.709 63.200 -0.032 0.000 1.028 208 S HN 0.512 nan 8.310 nan 0.000 0.484 209 N N 3.182 121.753 118.700 -0.215 0.000 2.714 209 N HA -0.173 4.567 4.740 -0.000 0.000 0.253 209 N C 0.113 175.570 175.510 -0.088 0.000 1.024 209 N CA 0.780 53.783 53.050 -0.078 0.000 0.726 209 N CB -1.836 36.670 38.487 0.030 0.000 0.908 209 N HN 0.593 nan 8.380 nan 0.000 0.542 210 F N 0.515 120.498 119.950 0.054 0.000 2.087 210 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 210 F C 2.174 178.062 175.800 0.147 0.000 1.100 210 F CA 2.167 60.230 58.000 0.104 0.000 1.226 210 F CB -0.354 38.803 39.000 0.263 0.000 0.983 210 F HN 0.405 nan 8.300 nan 0.000 0.479 211 E N -0.648 119.708 120.200 0.260 0.000 2.209 211 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 211 E C 2.288 178.870 176.600 -0.029 0.000 0.993 211 E CA 1.101 57.449 56.400 -0.086 0.000 0.819 211 E CB -0.204 29.296 29.700 -0.334 0.000 0.745 211 E HN 0.380 nan 8.360 nan 0.000 0.477 212 R N 0.304 120.808 120.500 0.006 0.000 2.128 212 R HA 0.066 4.406 4.340 -0.000 0.000 0.211 212 R C 2.285 178.557 176.300 -0.046 0.000 1.067 212 R CA 0.850 56.946 56.100 -0.007 0.000 1.010 212 R CB -0.055 30.267 30.300 0.036 0.000 0.922 212 R HN 0.108 nan 8.270 nan 0.000 0.457 213 A N 1.236 123.965 122.820 -0.151 0.000 1.903 213 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 213 A C 2.150 179.633 177.584 -0.168 0.000 1.191 213 A CA 2.144 53.947 52.037 -0.391 0.000 0.638 213 A CB -1.030 17.235 19.000 -1.225 0.000 0.823 213 A HN 0.345 nan 8.150 nan 0.000 0.451 214 V N -2.772 117.154 119.914 0.020 0.000 2.867 214 V HA -0.124 3.996 4.120 -0.000 0.000 0.260 214 V C 1.110 177.292 176.094 0.147 0.000 1.099 214 V CA 2.374 64.777 62.300 0.172 0.000 1.122 214 V CB -0.616 31.425 31.823 0.363 0.000 0.708 214 V HN 0.411 nan 8.190 nan 0.000 0.490 215 D N -0.404 120.050 120.400 0.091 0.000 2.389 215 D HA 0.211 4.850 4.640 -0.000 0.000 0.206 215 D C 1.833 178.170 176.300 0.061 0.000 1.055 215 D CA 0.776 54.820 54.000 0.073 0.000 0.856 215 D CB 1.303 42.128 40.800 0.041 0.000 0.957 215 D HN 0.501 nan 8.370 nan 0.000 0.509 216 V N 0.452 120.401 119.914 0.058 0.000 3.151 216 V HA 0.278 4.398 4.120 -0.000 0.000 0.241 216 V C 1.075 177.282 176.094 0.188 0.000 1.173 216 V CA 0.156 62.517 62.300 0.102 0.000 1.154 216 V CB 0.128 31.976 31.823 0.043 0.000 0.898 216 V HN 0.084 nan 8.190 nan 0.000 0.473 217 A N 0.355 123.264 122.820 0.148 0.000 2.520 217 A HA 0.298 4.618 4.320 -0.000 0.000 0.235 217 A C 0.661 178.320 177.584 0.124 0.000 1.065 217 A CA 0.594 52.742 52.037 0.185 0.000 0.764 217 A CB 0.047 19.198 19.000 0.251 0.000 1.002 217 A HN 0.450 nan 8.150 nan 0.000 0.502 218 L N 0.410 121.663 121.223 0.050 0.000 2.858 218 L HA 0.283 4.623 4.340 -0.000 0.000 0.251 218 L C 0.575 177.438 176.870 -0.011 0.000 1.149 218 L CA 0.328 55.161 54.840 -0.011 0.000 0.955 218 L CB 0.041 42.025 42.059 -0.125 0.000 1.289 218 L HN 0.797 nan 8.230 nan 0.000 0.542 219 E N -0.789 119.417 120.200 0.010 0.000 2.446 219 E HA 0.331 4.681 4.350 -0.000 0.000 0.276 219 E C -0.851 175.766 176.600 0.027 0.000 0.969 219 E CA -0.915 55.485 56.400 0.001 0.000 0.800 219 E CB 1.660 31.333 29.700 -0.044 0.000 1.341 219 E HN -0.103 nan 8.360 nan 0.000 0.460 220 Q N 1.364 121.170 119.800 0.011 0.000 2.524 220 Q HA 0.098 4.438 4.340 -0.000 0.000 0.246 220 Q C -1.714 174.227 176.000 -0.097 0.000 1.063 220 Q CA -0.986 54.820 55.803 0.005 0.000 0.945 220 Q CB 0.132 28.887 28.738 0.028 0.000 1.292 220 Q HN 0.359 nan 8.270 nan 0.000 0.518 221 P HA 0.066 nan 4.420 nan 0.000 0.274 221 P C 0.376 177.710 177.300 0.058 0.000 1.352 221 P CA 0.212 63.222 63.100 -0.149 0.000 0.947 221 P CB 0.251 31.607 31.700 -0.573 0.000 1.437 222 Y N 1.209 121.620 120.300 0.185 0.000 2.224 222 Y HA -0.098 4.452 4.550 -0.000 0.000 0.289 222 Y C 2.313 178.301 175.900 0.147 0.000 1.146 222 Y CA 1.231 59.479 58.100 0.245 0.000 1.182 222 Y CB -1.242 37.373 38.460 0.259 0.000 0.983 222 Y HN -0.142 nan 8.280 nan 0.000 0.524 223 L N -0.192 121.196 121.223 0.276 0.000 2.549 223 L HA -0.198 4.142 4.340 -0.000 0.000 0.230 223 L C 1.964 178.901 176.870 0.112 0.000 1.162 223 L CA 0.967 55.910 54.840 0.172 0.000 0.834 223 L CB -0.517 41.619 42.059 0.129 0.000 0.947 223 L HN 0.308 nan 8.230 nan 0.000 0.452 224 E N 0.606 120.870 120.200 0.106 0.000 2.153 224 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 224 E C 2.275 178.879 176.600 0.006 0.000 0.988 224 E CA 0.994 57.433 56.400 0.064 0.000 0.811 224 E CB 0.007 29.751 29.700 0.073 0.000 0.746 224 E HN 0.549 nan 8.360 nan 0.000 0.466 225 I N 1.367 121.919 120.570 -0.030 0.000 2.226 225 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 225 I C 1.733 177.620 176.117 -0.383 0.000 1.100 225 I CA 1.020 62.153 61.300 -0.278 0.000 1.374 225 I CB -0.344 37.526 38.000 -0.218 0.000 1.057 225 I HN 0.080 nan 8.210 nan 0.000 0.413 226 N N 0.689 119.351 118.700 -0.064 0.000 2.120 226 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 226 N C 1.929 177.466 175.510 0.045 0.000 1.024 226 N CA 1.571 54.665 53.050 0.074 0.000 0.852 226 N CB -0.362 38.211 38.487 0.144 0.000 1.003 226 N HN 0.149 nan 8.380 nan 0.000 0.424 227 S N -0.316 115.402 115.700 0.029 0.000 2.399 227 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 227 S C 1.632 176.244 174.600 0.019 0.000 1.022 227 S CA 0.706 58.927 58.200 0.035 0.000 0.983 227 S CB -0.415 62.810 63.200 0.041 0.000 0.803 227 S HN 0.434 nan 8.310 nan 0.000 0.480 228 Y N 1.684 121.883 120.300 -0.168 0.000 2.114 228 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 228 Y C 1.722 177.574 175.900 -0.081 0.000 1.143 228 Y CA 1.343 59.326 58.100 -0.194 0.000 1.135 228 Y CB -0.557 37.674 38.460 -0.382 0.000 0.980 228 Y HN 0.181 nan 8.280 nan 0.000 0.499 229 F N 0.367 120.305 119.950 -0.020 0.000 2.216 229 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 229 F C 2.415 178.157 175.800 -0.097 0.000 1.085 229 F CA 1.295 59.239 58.000 -0.093 0.000 1.326 229 F CB -1.024 37.998 39.000 0.038 0.000 1.027 229 F HN -0.003 nan 8.300 nan 0.000 0.497 230 R N 0.085 120.653 120.500 0.113 0.000 2.081 230 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 230 R C 2.125 178.419 176.300 -0.010 0.000 1.131 230 R CA 1.335 57.468 56.100 0.055 0.000 0.960 230 R CB -0.300 30.028 30.300 0.046 0.000 0.856 230 R HN 0.224 nan 8.270 nan 0.000 0.436 231 R N -0.106 120.353 120.500 -0.068 0.000 2.275 231 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 231 R C -0.210 175.998 176.300 -0.152 0.000 0.989 231 R CA 0.518 56.555 56.100 -0.105 0.000 1.016 231 R CB 0.148 30.381 30.300 -0.112 0.000 0.918 231 R HN 0.146 nan 8.270 nan 0.000 0.473 232 N N -0.667 117.916 118.700 -0.196 0.000 2.727 232 N HA 0.005 4.745 4.740 -0.000 0.000 0.252 232 N C -0.013 175.452 175.510 -0.074 0.000 1.283 232 N CA -0.173 52.767 53.050 -0.183 0.000 0.782 232 N CB 1.737 40.000 38.487 -0.373 0.000 1.199 232 N HN -0.045 nan 8.380 nan 0.000 0.520 233 S N -0.831 114.845 115.700 -0.039 0.000 2.469 233 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 233 S C 0.786 175.371 174.600 -0.024 0.000 0.998 233 S CA 0.262 58.451 58.200 -0.017 0.000 0.957 233 S CB -0.120 63.072 63.200 -0.013 0.000 0.764 233 S HN 0.467 nan 8.310 nan 0.000 0.514 234 D N 3.630 124.016 120.400 -0.023 0.000 2.554 234 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 234 D C -1.502 174.784 176.300 -0.024 0.000 1.213 234 D CA -1.550 52.440 54.000 -0.016 0.000 0.900 234 D CB 0.975 41.773 40.800 -0.003 0.000 1.135 234 D HN 0.079 nan 8.370 nan 0.000 0.522 235 P HA -0.173 nan 4.420 nan 0.000 0.216 235 P C 1.069 178.348 177.300 -0.035 0.000 1.153 235 P CA 1.555 64.626 63.100 -0.049 0.000 0.858 235 P CB 0.212 31.892 31.700 -0.034 0.000 0.789 236 K N -0.797 119.599 120.400 -0.008 0.000 2.209 236 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 236 K C 1.859 178.480 176.600 0.036 0.000 1.048 236 K CA 0.906 57.200 56.287 0.013 0.000 0.940 236 K CB -0.622 31.889 32.500 0.018 0.000 0.729 236 K HN 0.040 nan 8.250 nan 0.000 0.451 237 V N 1.292 121.233 119.914 0.045 0.000 2.427 237 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 237 V C 2.218 178.406 176.094 0.157 0.000 1.051 237 V CA 1.681 64.054 62.300 0.122 0.000 1.048 237 V CB -0.274 31.626 31.823 0.128 0.000 0.666 237 V HN 0.363 nan 8.190 nan 0.000 0.456 238 E N -0.003 120.177 120.200 -0.033 0.000 2.047 238 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 238 E C 2.226 178.837 176.600 0.018 0.000 0.987 238 E CA 1.406 57.625 56.400 -0.301 0.000 0.799 238 E CB -0.008 29.299 29.700 -0.656 0.000 0.752 238 E HN 0.696 nan 8.360 nan 0.000 0.449 239 E N 0.360 120.588 120.200 0.046 0.000 2.058 239 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 239 E C 2.087 178.757 176.600 0.117 0.000 0.997 239 E CA 1.133 57.593 56.400 0.101 0.000 0.801 239 E CB -0.028 29.700 29.700 0.046 0.000 0.746 239 E HN -0.048 nan 8.360 nan 0.000 0.450 240 K N 1.213 121.667 120.400 0.089 0.000 2.002 240 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 240 K C 1.922 178.560 176.600 0.063 0.000 1.048 240 K CA 1.558 57.892 56.287 0.078 0.000 0.930 240 K CB -0.609 31.939 32.500 0.079 0.000 0.714 240 K HN 0.113 nan 8.250 nan 0.000 0.438 241 A N -0.156 122.713 122.820 0.082 0.000 1.873 241 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 241 A C 2.275 179.768 177.584 -0.152 0.000 1.193 241 A CA 1.913 53.926 52.037 -0.040 0.000 0.629 241 A CB -1.102 17.977 19.000 0.131 0.000 0.826 241 A HN 0.404 nan 8.150 nan 0.000 0.447 242 F N -0.328 119.664 119.950 0.069 0.000 2.293 242 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 242 F C 2.401 178.172 175.800 -0.048 0.000 1.086 242 F CA 1.413 59.417 58.000 0.006 0.000 1.375 242 F CB 0.002 39.025 39.000 0.038 0.000 1.045 242 F HN 0.418 nan 8.300 nan 0.000 0.516 243 E N 0.040 120.317 120.200 0.128 0.000 2.047 243 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 243 E C 1.982 178.617 176.600 0.058 0.000 0.987 243 E CA 1.773 58.208 56.400 0.057 0.000 0.799 243 E CB -0.072 29.673 29.700 0.075 0.000 0.752 243 E HN 0.247 nan 8.360 nan 0.000 0.449 244 T N 1.780 116.356 114.554 0.037 0.000 2.652 244 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 244 T C 1.940 176.670 174.700 0.050 0.000 1.039 244 T CA 1.353 63.477 62.100 0.040 0.000 1.153 244 T CB -0.302 68.460 68.868 -0.176 0.000 0.863 244 T HN 0.161 nan 8.240 nan 0.000 0.428 245 L N 1.702 122.794 121.223 -0.218 0.000 2.127 245 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 245 L C 2.876 179.809 176.870 0.104 0.000 1.089 245 L CA 1.423 56.071 54.840 -0.320 0.000 0.757 245 L CB -0.817 40.778 42.059 -0.772 0.000 0.899 245 L HN 0.413 nan 8.230 nan 0.000 0.434 246 S N -1.023 114.709 115.700 0.053 0.000 2.399 246 S HA -0.228 4.241 4.470 -0.000 0.000 0.231 246 S C 1.806 176.414 174.600 0.012 0.000 1.022 246 S CA 0.980 59.176 58.200 -0.006 0.000 0.983 246 S CB -0.763 62.306 63.200 -0.217 0.000 0.803 246 S HN 0.430 nan 8.310 nan 0.000 0.480 247 Y N 0.664 120.999 120.300 0.058 0.000 2.571 247 Y HA 0.203 4.753 4.550 -0.000 0.000 0.294 247 Y C 1.166 177.085 175.900 0.031 0.000 1.141 247 Y CA 0.411 58.485 58.100 -0.044 0.000 1.308 247 Y CB -0.404 37.487 38.460 -0.948 0.000 1.002 247 Y HN 0.352 nan 8.280 nan 0.000 0.551 248 F N -1.906 118.403 119.950 0.599 0.000 2.706 248 F HA 0.161 4.688 4.527 -0.000 0.000 0.313 248 F C 0.579 176.741 175.800 0.602 0.000 1.096 248 F CA -0.759 57.623 58.000 0.638 0.000 1.219 248 F CB 0.294 39.513 39.000 0.365 0.000 1.051 248 F HN -0.235 nan 8.300 nan 0.000 0.568 249 D N 2.041 122.823 120.400 0.637 0.000 2.417 249 D HA 0.048 4.688 4.640 -0.000 0.000 0.250 249 D C 1.419 177.803 176.300 0.140 0.000 1.166 249 D CA 0.310 54.550 54.000 0.399 0.000 0.881 249 D CB 1.082 42.071 40.800 0.316 0.000 1.164 249 D HN 0.201 nan 8.370 nan 0.000 0.467 250 L N 4.526 125.775 121.223 0.042 0.000 2.189 250 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 250 L C 2.289 179.094 176.870 -0.108 0.000 1.097 250 L CA 0.875 55.700 54.840 -0.025 0.000 0.764 250 L CB -0.496 41.544 42.059 -0.031 0.000 0.900 250 L HN 0.627 nan 8.230 nan 0.000 0.436 251 I N -3.176 117.299 120.570 -0.159 0.000 2.756 251 I HA -0.147 4.023 4.170 -0.000 0.000 0.262 251 I C 1.759 177.533 176.117 -0.571 0.000 1.225 251 I CA 1.236 62.332 61.300 -0.341 0.000 1.472 251 I CB -0.338 37.450 38.000 -0.353 0.000 1.094 251 I HN 0.220 nan 8.210 nan 0.000 0.454 252 N N 1.077 119.503 118.700 -0.457 0.000 2.415 252 N HA 0.187 4.927 4.740 -0.000 0.000 0.174 252 N C 1.779 176.881 175.510 -0.680 0.000 1.048 252 N CA 0.772 53.394 53.050 -0.713 0.000 0.895 252 N CB 0.357 38.289 38.487 -0.925 0.000 1.036 252 N HN 0.411 nan 8.380 nan 0.000 0.449 253 L N 0.444 121.468 121.223 -0.332 0.000 2.298 253 L HA 0.227 4.567 4.340 -0.000 0.000 0.209 253 L C 2.328 179.066 176.870 -0.219 0.000 1.084 253 L CA 0.257 54.932 54.840 -0.274 0.000 0.816 253 L CB -0.268 41.743 42.059 -0.080 0.000 0.967 253 L HN -0.011 nan 8.230 nan 0.000 0.460 254 A N 0.831 123.549 122.820 -0.170 0.000 1.927 254 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 254 A C 2.320 179.871 177.584 -0.056 0.000 1.185 254 A CA 2.023 54.009 52.037 -0.086 0.000 0.639 254 A CB -1.408 17.562 19.000 -0.051 0.000 0.820 254 A HN 0.445 nan 8.150 nan 0.000 0.451 255 G N -2.488 106.238 108.800 -0.123 0.000 2.501 255 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.220 255 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.220 255 G C 1.109 176.096 174.900 0.146 0.000 1.114 255 G CA 0.890 45.967 45.100 -0.039 0.000 0.757 255 G HN 0.629 nan 8.290 nan 0.000 0.559 256 W N 0.216 121.509 121.300 -0.013 0.000 2.942 256 W HA 0.333 4.993 4.660 -0.000 0.000 0.263 256 W C 0.603 177.101 176.519 -0.035 0.000 1.296 256 W CA -1.104 56.233 57.345 -0.014 0.000 1.504 256 W CB -0.596 28.859 29.460 -0.009 0.000 1.096 256 W HN -0.184 nan 8.180 nan 0.000 0.639 257 V N 3.389 123.402 119.914 0.165 0.000 2.485 257 V HA -0.044 4.075 4.120 -0.000 0.000 0.287 257 V C 1.135 177.259 176.094 0.051 0.000 1.022 257 V CA 0.557 62.901 62.300 0.073 0.000 1.067 257 V CB 0.756 32.595 31.823 0.026 0.000 0.967 257 V HN -0.094 nan 8.190 nan 0.000 0.479 258 K N 2.726 123.145 120.400 0.032 0.000 2.402 258 K HA 0.225 4.545 4.320 -0.000 0.000 0.203 258 K C 0.444 177.047 176.600 0.006 0.000 1.077 258 K CA -0.011 56.287 56.287 0.018 0.000 1.051 258 K CB 0.617 33.123 32.500 0.010 0.000 0.907 258 K HN 0.665 nan 8.250 nan 0.000 0.554 259 Q N 1.123 120.926 119.800 0.004 0.000 2.306 259 Q HA 0.240 4.580 4.340 -0.000 0.000 0.241 259 Q C -2.534 173.469 176.000 0.005 0.000 0.948 259 Q CA -1.887 53.913 55.803 -0.006 0.000 0.886 259 Q CB 0.282 29.017 28.738 -0.005 0.000 1.227 259 Q HN -0.147 nan 8.270 nan 0.000 0.457 260 P HA 0.012 nan 4.420 nan 0.000 0.267 260 P C -1.022 176.382 177.300 0.173 0.000 1.209 260 P CA 0.288 63.413 63.100 0.043 0.000 0.763 260 P CB 0.706 32.309 31.700 -0.162 0.000 0.816 261 T N 4.153 118.785 114.554 0.131 0.000 2.829 261 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 261 T C -0.790 173.837 174.700 -0.121 0.000 0.999 261 T CA -0.375 61.742 62.100 0.029 0.000 0.983 261 T CB 0.762 69.643 68.868 0.022 0.000 0.968 261 T HN 0.108 nan 8.240 nan 0.000 0.446 262 L N 4.047 125.038 121.223 -0.386 0.000 2.349 262 L HA 0.725 5.065 4.340 -0.000 0.000 0.278 262 L C -1.055 175.744 176.870 -0.118 0.000 0.996 262 L CA -0.389 54.185 54.840 -0.443 0.000 0.825 262 L CB 1.026 42.422 42.059 -1.105 0.000 1.243 262 L HN 0.690 nan 8.230 nan 0.000 0.412 263 M N 3.736 123.302 119.600 -0.056 0.000 2.662 263 M HA 0.861 5.341 4.480 -0.000 0.000 0.310 263 M C -0.647 175.454 176.300 -0.332 0.000 1.204 263 M CA -0.637 54.584 55.300 -0.132 0.000 0.891 263 M CB 2.329 34.842 32.600 -0.146 0.000 1.732 263 M HN 0.734 nan 8.290 nan 0.000 0.467 264 A N 1.875 124.328 122.820 -0.612 0.000 2.423 264 A HA 0.973 5.293 4.320 -0.000 0.000 0.304 264 A C -1.675 175.716 177.584 -0.322 0.000 1.104 264 A CA -0.581 50.980 52.037 -0.794 0.000 0.757 264 A CB 1.745 19.606 19.000 -1.900 0.000 1.313 264 A HN 0.736 nan 8.150 nan 0.000 0.423 265 I N 0.156 120.659 120.570 -0.112 0.000 2.715 265 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 265 I C -0.057 176.163 176.117 0.172 0.000 1.371 265 I CA 0.033 61.377 61.300 0.073 0.000 1.056 265 I CB 1.698 39.683 38.000 -0.026 0.000 1.339 265 I HN 0.920 nan 8.210 nan 0.000 0.425 266 G N 6.663 115.593 108.800 0.217 0.000 2.338 266 G HA2 0.478 4.438 3.960 -0.000 0.000 0.298 266 G HA3 0.478 4.438 3.960 -0.000 0.000 0.298 266 G C 0.563 175.585 174.900 0.202 0.000 1.140 266 G CA -0.559 44.689 45.100 0.246 0.000 0.860 266 G HN 0.749 nan 8.290 nan 0.000 0.470 267 L N 2.271 123.593 121.223 0.165 0.000 2.456 267 L HA 0.032 4.372 4.340 -0.000 0.000 0.224 267 L C 1.970 178.955 176.870 0.191 0.000 1.148 267 L CA 0.870 55.783 54.840 0.123 0.000 0.825 267 L CB -0.192 41.883 42.059 0.026 0.000 0.937 267 L HN 0.760 nan 8.230 nan 0.000 0.450 268 I N -4.438 116.257 120.570 0.208 0.000 3.889 268 I HA 0.228 4.398 4.170 -0.000 0.000 0.332 268 I C 0.191 176.432 176.117 0.206 0.000 1.493 268 I CA -0.468 60.980 61.300 0.246 0.000 1.158 268 I CB -0.034 38.041 38.000 0.124 0.000 1.117 268 I HN -0.102 nan 8.210 nan 0.000 0.411 269 D N 2.843 123.399 120.400 0.260 0.000 2.358 269 D HA 0.064 4.704 4.640 -0.000 0.000 0.258 269 D C 0.523 176.943 176.300 0.200 0.000 1.223 269 D CA 0.294 54.402 54.000 0.179 0.000 0.886 269 D CB 1.264 42.171 40.800 0.178 0.000 1.120 269 D HN 0.358 nan 8.370 nan 0.000 0.482 270 K N 3.079 123.461 120.400 -0.030 0.000 2.361 270 K HA 0.188 4.508 4.320 -0.000 0.000 0.194 270 K C 1.654 178.237 176.600 -0.028 0.000 1.032 270 K CA 0.079 56.264 56.287 -0.171 0.000 1.048 270 K CB 0.790 33.079 32.500 -0.351 0.000 0.842 270 K HN 0.454 nan 8.250 nan 0.000 0.526 271 I N 0.733 121.252 120.570 -0.086 0.000 2.339 271 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 271 I C 0.702 176.822 176.117 0.006 0.000 1.096 271 I CA 0.836 62.012 61.300 -0.207 0.000 1.408 271 I CB 0.177 37.736 38.000 -0.735 0.000 1.092 271 I HN 0.049 nan 8.210 nan 0.000 0.423 272 T N -0.258 114.349 114.554 0.088 0.000 3.155 272 T HA 0.417 4.767 4.350 -0.000 0.000 0.384 272 T C -2.600 172.310 174.700 0.350 0.000 1.351 272 T CA -2.116 60.205 62.100 0.367 0.000 1.198 272 T CB 0.691 69.828 68.868 0.448 0.000 1.106 272 T HN -0.198 nan 8.240 nan 0.000 0.564 273 P HA 0.070 nan 4.420 nan 0.000 0.261 273 P C -1.750 175.683 177.300 0.222 0.000 1.173 273 P CA -0.894 62.398 63.100 0.320 0.000 0.760 273 P CB 0.234 32.075 31.700 0.235 0.000 0.783 274 P HA -0.278 nan 4.420 nan 0.000 0.217 274 P C 1.515 178.983 177.300 0.280 0.000 1.151 274 P CA 2.034 65.272 63.100 0.230 0.000 0.849 274 P CB -0.295 31.470 31.700 0.109 0.000 0.787 275 S N -1.242 114.488 115.700 0.050 0.000 2.382 275 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 275 S C 1.995 176.761 174.600 0.277 0.000 1.027 275 S CA 2.069 60.286 58.200 0.028 0.000 0.991 275 S CB -2.170 60.838 63.200 -0.320 0.000 0.823 275 S HN 0.321 nan 8.310 nan 0.000 0.469 276 T N 0.071 114.749 114.554 0.207 0.000 2.867 276 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 276 T C 1.786 176.626 174.700 0.234 0.000 1.057 276 T CA 1.066 63.292 62.100 0.210 0.000 1.136 276 T CB -0.869 68.080 68.868 0.135 0.000 0.874 276 T HN 0.254 nan 8.240 nan 0.000 0.466 277 V N 0.205 120.275 119.914 0.259 0.000 2.379 277 V HA 0.053 4.172 4.120 -0.000 0.000 0.245 277 V C 2.329 178.531 176.094 0.179 0.000 1.044 277 V CA 1.239 63.656 62.300 0.195 0.000 1.036 277 V CB -0.921 31.001 31.823 0.165 0.000 0.664 277 V HN 0.351 nan 8.190 nan 0.000 0.453 278 F N 0.943 120.977 119.950 0.140 0.000 2.216 278 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 278 F C 2.415 178.317 175.800 0.170 0.000 1.085 278 F CA 1.339 59.437 58.000 0.163 0.000 1.326 278 F CB -0.669 38.420 39.000 0.149 0.000 1.027 278 F HN 0.088 nan 8.300 nan 0.000 0.497 279 A N -0.139 122.894 122.820 0.354 0.000 1.902 279 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 279 A C 2.403 180.071 177.584 0.141 0.000 1.181 279 A CA 1.827 53.943 52.037 0.132 0.000 0.623 279 A CB -1.262 17.813 19.000 0.126 0.000 0.818 279 A HN 0.315 nan 8.150 nan 0.000 0.443 280 A N -1.664 121.243 122.820 0.146 0.000 1.898 280 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 280 A C 2.149 179.787 177.584 0.090 0.000 1.181 280 A CA 1.571 53.670 52.037 0.103 0.000 0.620 280 A CB -0.811 18.232 19.000 0.071 0.000 0.819 280 A HN 0.707 nan 8.150 nan 0.000 0.442 281 Y N 1.615 121.896 120.300 -0.032 0.000 2.181 281 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 281 Y C 1.876 177.738 175.900 -0.063 0.000 1.146 281 Y CA 2.104 60.155 58.100 -0.081 0.000 1.164 281 Y CB -0.203 38.144 38.460 -0.189 0.000 0.982 281 Y HN 0.324 nan 8.280 nan 0.000 0.515 282 N N -0.902 117.748 118.700 -0.084 0.000 2.512 282 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 282 N C 0.973 176.281 175.510 -0.337 0.000 1.073 282 N CA 0.915 53.827 53.050 -0.230 0.000 0.911 282 N CB -0.358 38.049 38.487 -0.134 0.000 0.964 282 N HN 0.530 nan 8.380 nan 0.000 0.447 283 H N -0.120 118.851 119.070 -0.166 0.000 2.551 283 H HA 0.253 4.809 4.556 -0.000 0.000 0.271 283 H C 0.386 175.614 175.328 -0.166 0.000 0.984 283 H CA -0.102 55.849 56.048 -0.163 0.000 1.164 283 H CB 0.750 30.415 29.762 -0.161 0.000 1.437 283 H HN 0.095 nan 8.280 nan 0.000 0.550 284 L N 1.294 122.441 121.223 -0.127 0.000 2.395 284 L HA 0.173 4.513 4.340 -0.000 0.000 0.269 284 L C 0.248 177.029 176.870 -0.148 0.000 1.133 284 L CA 0.176 54.933 54.840 -0.139 0.000 0.812 284 L CB 0.988 42.921 42.059 -0.210 0.000 1.125 284 L HN 0.041 nan 8.230 nan 0.000 0.452 285 E N 1.889 122.041 120.200 -0.080 0.000 2.914 285 E HA 0.307 4.657 4.350 -0.000 0.000 0.246 285 E C -0.888 175.692 176.600 -0.034 0.000 1.146 285 E CA -0.145 56.218 56.400 -0.061 0.000 0.803 285 E CB 1.724 31.407 29.700 -0.027 0.000 1.409 285 E HN 0.563 nan 8.360 nan 0.000 0.392 286 T N -0.018 114.508 114.554 -0.046 0.000 2.693 286 T HA 0.098 4.448 4.350 -0.000 0.000 0.304 286 T C -1.564 173.132 174.700 -0.006 0.000 1.471 286 T CA -0.783 61.308 62.100 -0.015 0.000 0.993 286 T CB 1.264 70.128 68.868 -0.006 0.000 1.554 286 T HN 0.046 nan 8.240 nan 0.000 0.496 287 D N 2.815 123.230 120.400 0.025 0.000 2.346 287 D HA 0.317 4.957 4.640 -0.000 0.000 0.260 287 D C 0.129 176.479 176.300 0.083 0.000 1.252 287 D CA 0.389 54.425 54.000 0.060 0.000 0.895 287 D CB 0.511 41.363 40.800 0.086 0.000 1.097 287 D HN 0.568 nan 8.370 nan 0.000 0.489 288 K N 0.654 121.103 120.400 0.082 0.000 2.444 288 K HA 0.727 5.047 4.320 -0.000 0.000 0.252 288 K C -1.318 175.417 176.600 0.224 0.000 0.993 288 K CA -0.998 55.365 56.287 0.128 0.000 0.847 288 K CB 2.535 35.044 32.500 0.014 0.000 1.340 288 K HN -0.015 nan 8.250 nan 0.000 0.446 289 D N 0.979 121.536 120.400 0.262 0.000 2.966 289 D HA 0.280 4.920 4.640 -0.000 0.000 0.222 289 D C -2.123 174.141 176.300 -0.059 0.000 1.292 289 D CA -0.555 53.533 54.000 0.148 0.000 0.907 289 D CB 1.805 42.659 40.800 0.091 0.000 1.621 289 D HN 0.483 nan 8.370 nan 0.000 0.557 290 L N 3.441 124.419 121.223 -0.409 0.000 2.298 290 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 290 L C -0.954 175.639 176.870 -0.460 0.000 1.013 290 L CA -0.493 53.905 54.840 -0.736 0.000 0.824 290 L CB 0.978 42.054 42.059 -1.638 0.000 1.221 290 L HN 0.169 nan 8.230 nan 0.000 0.418 291 K N 4.791 124.984 120.400 -0.345 0.000 2.276 291 K HA 0.418 4.738 4.320 -0.000 0.000 0.285 291 K C -0.990 175.252 176.600 -0.596 0.000 1.062 291 K CA -0.352 55.711 56.287 -0.374 0.000 0.918 291 K CB 1.548 34.023 32.500 -0.042 0.000 1.055 291 K HN 0.435 nan 8.250 nan 0.000 0.477 292 V N 4.994 124.528 119.914 -0.635 0.000 2.370 292 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 292 V C -0.844 174.876 176.094 -0.624 0.000 1.029 292 V CA -0.807 61.221 62.300 -0.454 0.000 0.870 292 V CB 0.384 32.102 31.823 -0.176 0.000 0.984 292 V HN 0.493 nan 8.190 nan 0.000 0.451 293 Y N 4.457 124.759 120.300 0.002 0.000 2.575 293 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 293 Y C 1.158 177.114 175.900 0.092 0.000 0.979 293 Y CA -0.933 57.212 58.100 0.074 0.000 1.286 293 Y CB 1.073 39.568 38.460 0.059 0.000 1.093 293 Y HN 0.613 nan 8.280 nan 0.000 0.501 294 R N 1.511 122.035 120.500 0.041 0.000 2.113 294 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 294 R C 0.391 176.529 176.300 -0.269 0.000 1.142 294 R CA 2.091 58.051 56.100 -0.233 0.000 0.953 294 R CB -0.631 29.313 30.300 -0.592 0.000 0.860 294 R HN 0.663 nan 8.270 nan 0.000 0.438 295 Y N -1.111 119.318 120.300 0.216 0.000 2.462 295 Y HA 0.284 4.834 4.550 -0.000 0.000 0.293 295 Y C -0.294 175.508 175.900 -0.164 0.000 1.195 295 Y CA -0.429 57.689 58.100 0.030 0.000 1.276 295 Y CB -0.067 38.358 38.460 -0.058 0.000 1.082 295 Y HN -0.112 nan 8.280 nan 0.000 0.514 296 F N -1.142 118.902 119.950 0.158 0.000 2.579 296 F HA 0.721 5.248 4.527 -0.000 0.000 0.324 296 F C 0.914 176.753 175.800 0.066 0.000 1.058 296 F CA -1.151 56.908 58.000 0.099 0.000 0.944 296 F CB 1.365 40.397 39.000 0.053 0.000 1.245 296 F HN -0.121 nan 8.300 nan 0.000 0.477 297 G N -1.106 107.814 108.800 0.201 0.000 3.234 297 G HA2 0.166 4.126 3.960 -0.000 0.000 0.159 297 G HA3 0.166 4.126 3.960 -0.000 0.000 0.159 297 G C -1.295 173.579 174.900 -0.043 0.000 1.175 297 G CA -0.429 44.728 45.100 0.095 0.000 0.900 297 G HN 0.588 nan 8.290 nan 0.000 0.621 298 H N 1.486 120.425 119.070 -0.218 0.000 3.198 298 H HA 0.374 4.930 4.556 -0.000 0.000 0.255 298 H C 0.246 175.425 175.328 -0.249 0.000 1.729 298 H CA 0.376 56.135 56.048 -0.482 0.000 1.495 298 H CB -0.628 28.966 29.762 -0.279 0.000 1.807 298 H HN 0.535 nan 8.280 nan 0.000 0.554 299 E N 1.911 121.967 120.200 -0.240 0.000 2.449 299 E HA 0.087 4.437 4.350 -0.000 0.000 0.278 299 E C -1.226 175.511 176.600 0.228 0.000 1.059 299 E CA -1.160 55.291 56.400 0.084 0.000 0.854 299 E CB 0.579 30.384 29.700 0.176 0.000 1.465 299 E HN 0.174 nan 8.360 nan 0.000 0.462 300 F N 1.806 121.836 119.950 0.134 0.000 2.543 300 F HA 0.359 4.885 4.527 -0.000 0.000 0.375 300 F C -0.425 175.386 175.800 0.018 0.000 1.075 300 F CA -0.139 57.921 58.000 0.099 0.000 1.225 300 F CB 0.340 39.382 39.000 0.070 0.000 1.099 300 F HN 0.311 nan 8.300 nan 0.000 0.561 301 I N 9.750 129.812 120.570 -0.847 0.000 2.428 301 I HA 0.197 4.367 4.170 -0.000 0.000 0.279 301 I C -1.773 173.575 176.117 -1.280 0.000 1.040 301 I CA -1.821 58.782 61.300 -1.163 0.000 1.171 301 I CB 1.269 38.576 38.000 -1.156 0.000 1.312 301 I HN 0.494 nan 8.210 nan 0.000 0.470 302 P HA -0.314 nan 4.420 nan 0.000 0.217 302 P C 1.656 178.692 177.300 -0.439 0.000 1.162 302 P CA 1.849 64.562 63.100 -0.644 0.000 0.901 302 P CB 0.303 31.880 31.700 -0.205 0.000 0.793 303 A N -1.543 121.010 122.820 -0.445 0.000 1.917 303 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 303 A C 2.126 179.610 177.584 -0.167 0.000 1.182 303 A CA 1.771 53.667 52.037 -0.236 0.000 0.633 303 A CB -1.868 17.045 19.000 -0.145 0.000 0.819 303 A HN 0.184 nan 8.150 nan 0.000 0.448 304 F N 0.161 119.782 119.950 -0.547 0.000 2.407 304 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 304 F C 2.256 177.948 175.800 -0.181 0.000 1.097 304 F CA 1.672 59.495 58.000 -0.296 0.000 1.422 304 F CB -0.243 38.517 39.000 -0.400 0.000 1.067 304 F HN 0.308 nan 8.300 nan 0.000 0.539 305 Q N 0.082 119.719 119.800 -0.272 0.000 2.084 305 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 305 Q C 2.083 177.992 176.000 -0.152 0.000 0.978 305 Q CA 2.546 58.248 55.803 -0.169 0.000 0.844 305 Q CB -0.775 27.966 28.738 0.006 0.000 0.898 305 Q HN 0.335 nan 8.270 nan 0.000 0.426 306 T N 1.096 115.582 114.554 -0.114 0.000 2.746 306 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 306 T C 1.386 176.047 174.700 -0.065 0.000 1.039 306 T CA 1.391 63.462 62.100 -0.049 0.000 1.142 306 T CB -0.182 68.678 68.868 -0.014 0.000 0.866 306 T HN 0.345 nan 8.240 nan 0.000 0.444 307 E N 1.200 121.319 120.200 -0.135 0.000 2.051 307 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 307 E C 2.221 178.697 176.600 -0.206 0.000 0.991 307 E CA 1.026 57.342 56.400 -0.140 0.000 0.799 307 E CB -0.260 29.346 29.700 -0.156 0.000 0.748 307 E HN 0.480 nan 8.360 nan 0.000 0.449 308 K N 0.931 121.055 120.400 -0.460 0.000 2.026 308 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 308 K C 2.407 179.022 176.600 0.024 0.000 1.048 308 K CA 0.913 57.007 56.287 -0.322 0.000 0.929 308 K CB -0.134 32.117 32.500 -0.415 0.000 0.713 308 K HN 0.029 nan 8.250 nan 0.000 0.439 309 L N 0.488 121.737 121.223 0.043 0.000 2.046 309 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 309 L C 2.737 179.708 176.870 0.168 0.000 1.077 309 L CA 1.317 56.246 54.840 0.148 0.000 0.747 309 L CB -0.537 41.575 42.059 0.089 0.000 0.896 309 L HN 0.306 nan 8.230 nan 0.000 0.432 310 S N -0.167 115.602 115.700 0.116 0.000 2.356 310 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 310 S C 2.004 176.692 174.600 0.147 0.000 1.032 310 S CA 1.327 59.595 58.200 0.114 0.000 1.005 310 S CB -0.368 62.883 63.200 0.085 0.000 0.867 310 S HN 0.392 nan 8.310 nan 0.000 0.449 311 F N 1.960 121.924 119.950 0.024 0.000 2.075 311 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 311 F C 1.911 177.793 175.800 0.137 0.000 1.113 311 F CA 1.677 59.724 58.000 0.079 0.000 1.218 311 F CB -0.338 38.700 39.000 0.063 0.000 0.984 311 F HN 0.195 nan 8.300 nan 0.000 0.472 312 L N -0.093 121.291 121.223 0.269 0.000 2.083 312 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 312 L C 2.577 179.569 176.870 0.203 0.000 1.083 312 L CA 1.657 56.586 54.840 0.149 0.000 0.752 312 L CB -0.866 41.200 42.059 0.011 0.000 0.899 312 L HN 0.310 nan 8.230 nan 0.000 0.433 313 Q N 0.580 120.513 119.800 0.222 0.000 2.079 313 Q HA -0.260 4.080 4.340 -0.000 0.000 0.200 313 Q C 2.304 178.328 176.000 0.040 0.000 0.974 313 Q CA 1.714 57.630 55.803 0.188 0.000 0.840 313 Q CB 0.059 28.892 28.738 0.159 0.000 0.898 313 Q HN 0.327 nan 8.270 nan 0.000 0.430 314 K N -0.804 119.551 120.400 -0.075 0.000 2.057 314 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 314 K C 1.600 177.997 176.600 -0.338 0.000 1.049 314 K CA 1.503 57.645 56.287 -0.242 0.000 0.931 314 K CB -0.061 32.207 32.500 -0.387 0.000 0.714 314 K HN 0.408 nan 8.250 nan 0.000 0.440 315 H N -0.487 118.460 119.070 -0.205 0.000 2.562 315 H HA 0.106 4.662 4.556 -0.000 0.000 0.267 315 H C 1.725 177.014 175.328 -0.066 0.000 0.959 315 H CA 0.743 56.672 56.048 -0.198 0.000 1.204 315 H CB 0.568 30.093 29.762 -0.394 0.000 1.430 315 H HN 0.216 nan 8.280 nan 0.000 0.545 316 L N -0.402 120.893 121.223 0.120 0.000 2.653 316 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 316 L C 0.183 177.136 176.870 0.139 0.000 1.055 316 L CA 0.032 54.979 54.840 0.178 0.000 0.880 316 L CB 0.415 42.672 42.059 0.329 0.000 1.195 316 L HN -0.038 nan 8.230 nan 0.000 0.492 317 L N 0.000 121.285 121.223 0.104 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.858 54.840 0.029 0.000 0.813 317 L CB 0.000 42.062 42.059 0.006 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502