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 1cjt_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMHL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.261 177.584 -0.538 0.000 1.274 39 A CA 0.000 51.839 52.037 -0.331 0.000 0.836 39 A CB 0.000 18.823 19.000 -0.295 0.000 0.831 40 T N 2.320 116.541 114.554 -0.556 0.000 2.855 40 T HA 0.708 5.058 4.350 0.000 0.000 0.281 40 T C -1.026 173.267 174.700 -0.678 0.000 1.007 40 T CA -0.357 61.396 62.100 -0.578 0.000 1.009 40 T CB 0.481 69.144 68.868 -0.342 0.000 0.983 40 T HN 0.624 nan 8.240 nan 0.000 0.455 41 H N 3.639 122.523 119.070 -0.310 0.000 2.589 41 H HA 0.417 4.973 4.556 0.001 0.000 0.351 41 H C -0.194 175.148 175.328 0.022 0.000 1.074 41 H CA -0.724 55.226 56.048 -0.164 0.000 1.203 41 H CB 1.382 31.010 29.762 -0.224 0.000 1.558 41 H HN 0.488 nan 8.280 nan 0.000 0.522 42 R N 3.413 124.039 120.500 0.210 0.000 2.233 42 R HA 0.351 4.691 4.340 0.000 0.000 0.334 42 R C -0.310 176.180 176.300 0.318 0.000 1.037 42 R CA -0.513 55.766 56.100 0.299 0.000 0.920 42 R CB 0.834 31.293 30.300 0.264 0.000 1.137 42 R HN 0.365 nan 8.270 nan 0.000 0.492 43 L N 4.261 125.705 121.223 0.368 0.000 2.289 43 L HA 0.430 4.770 4.340 0.000 0.000 0.285 43 L C -0.348 176.711 176.870 0.316 0.000 1.049 43 L CA -0.976 54.044 54.840 0.299 0.000 0.804 43 L CB 0.969 43.213 42.059 0.308 0.000 1.195 43 L HN 0.277 nan 8.230 nan 0.000 0.428 44 L N 4.515 125.857 121.223 0.200 0.000 2.322 44 L HA 0.517 4.858 4.340 0.000 0.000 0.281 44 L C -0.787 176.097 176.870 0.023 0.000 1.014 44 L CA -0.156 54.773 54.840 0.147 0.000 0.815 44 L CB 1.597 43.704 42.059 0.079 0.000 1.247 44 L HN 0.427 nan 8.230 nan 0.000 0.421 45 L N 6.518 127.725 121.223 -0.025 0.000 2.262 45 L HA 0.503 4.843 4.340 0.000 0.000 0.288 45 L C -0.724 175.958 176.870 -0.314 0.000 1.035 45 L CA -0.226 54.535 54.840 -0.132 0.000 0.820 45 L CB 0.891 42.906 42.059 -0.073 0.000 1.204 45 L HN 0.556 nan 8.230 nan 0.000 0.424 46 L N 2.802 123.784 121.223 -0.402 0.000 2.323 46 L HA 1.004 5.344 4.340 0.000 0.000 0.265 46 L C 0.233 176.650 176.870 -0.756 0.000 1.012 46 L CA -0.759 53.653 54.840 -0.714 0.000 0.820 46 L CB 2.172 43.828 42.059 -0.673 0.000 1.334 46 L HN 0.685 nan 8.230 nan 0.000 0.427 47 G N 0.112 108.546 108.800 -0.610 0.000 2.350 47 G HA2 0.441 4.401 3.960 0.000 0.000 0.304 47 G HA3 0.441 4.401 3.960 0.000 0.000 0.304 47 G C -1.535 173.371 174.900 0.011 0.000 1.421 47 G CA -0.218 44.534 45.100 -0.580 0.000 0.934 47 G HN 0.807 nan 8.290 nan 0.000 0.632 48 A N -0.555 122.312 122.820 0.077 0.000 2.327 48 A HA 0.777 5.097 4.320 0.000 0.000 0.255 48 A C 1.306 178.959 177.584 0.115 0.000 1.099 48 A CA 0.691 52.827 52.037 0.164 0.000 0.801 48 A CB -0.003 19.099 19.000 0.171 0.000 1.062 48 A HN 2.333 nan 8.150 nan 0.000 0.496 49 G N -1.124 107.746 108.800 0.117 0.000 2.380 49 G HA2 0.412 4.372 3.960 0.000 0.000 0.242 49 G HA3 0.412 4.372 3.960 0.000 0.000 0.242 49 G C 0.186 175.128 174.900 0.070 0.000 1.298 49 G CA 0.602 45.758 45.100 0.093 0.000 0.878 49 G HN 0.975 nan 8.290 nan 0.000 0.542 50 E N -0.143 120.094 120.200 0.061 0.000 3.413 50 E HA -0.301 4.049 4.350 0.000 0.000 0.300 50 E C 1.824 178.446 176.600 0.036 0.000 0.891 50 E CA 0.829 57.258 56.400 0.048 0.000 1.050 50 E CB -1.478 28.251 29.700 0.048 0.000 1.534 50 E HN 0.691 nan 8.360 nan 0.000 0.436 51 S N -1.002 114.717 115.700 0.031 0.000 2.461 51 S HA 0.159 4.629 4.470 0.000 0.000 0.228 51 S C 1.619 176.227 174.600 0.013 0.000 1.005 51 S CA 0.854 59.064 58.200 0.017 0.000 0.942 51 S CB 0.786 63.979 63.200 -0.012 0.000 0.776 51 S HN 0.925 nan 8.310 nan 0.000 0.514 52 G N 0.962 109.771 108.800 0.015 0.000 2.151 52 G HA2 -0.165 3.795 3.960 0.000 0.000 0.140 52 G HA3 -0.165 3.795 3.960 0.000 0.000 0.140 52 G C 0.620 175.534 174.900 0.023 0.000 1.020 52 G CA 0.106 45.216 45.100 0.018 0.000 0.688 52 G HN 0.437 nan 8.290 nan 0.000 0.500 53 K N 0.670 121.076 120.400 0.010 0.000 2.002 53 K HA -0.030 4.290 4.320 0.000 0.000 0.209 53 K C 2.543 179.156 176.600 0.023 0.000 1.048 53 K CA 1.731 58.020 56.287 0.004 0.000 0.930 53 K CB -0.248 32.236 32.500 -0.027 0.000 0.714 53 K HN 0.271 nan 8.250 nan 0.000 0.438 54 S N 0.586 116.307 115.700 0.035 0.000 2.419 54 S HA -0.099 4.371 4.470 0.000 0.000 0.233 54 S C 1.953 176.561 174.600 0.012 0.000 1.016 54 S CA 1.498 59.724 58.200 0.043 0.000 0.974 54 S CB -0.288 62.951 63.200 0.066 0.000 0.786 54 S HN 0.344 nan 8.310 nan 0.000 0.492 55 T N 2.766 117.323 114.554 0.004 0.000 2.777 55 T HA 0.029 4.379 4.350 0.000 0.000 0.266 55 T C 1.708 176.387 174.700 -0.036 0.000 1.040 55 T CA 0.779 62.867 62.100 -0.021 0.000 1.141 55 T CB -0.233 68.620 68.868 -0.024 0.000 0.868 55 T HN 0.239 nan 8.240 nan 0.000 0.444 56 I N 1.349 121.916 120.570 -0.006 0.000 2.208 56 I HA -0.114 4.056 4.170 0.000 0.000 0.245 56 I C 2.527 178.604 176.117 -0.066 0.000 1.097 56 I CA 1.098 62.399 61.300 0.001 0.000 1.363 56 I CB -1.332 36.727 38.000 0.098 0.000 1.051 56 I HN 0.135 nan 8.210 nan 0.000 0.413 57 V N 0.976 120.861 119.914 -0.048 0.000 2.407 57 V HA -0.255 3.865 4.120 0.000 0.000 0.248 57 V C 2.473 178.489 176.094 -0.131 0.000 1.055 57 V CA 1.567 63.819 62.300 -0.079 0.000 1.049 57 V CB -0.761 31.052 31.823 -0.017 0.000 0.662 57 V HN 0.397 nan 8.190 nan 0.000 0.455 58 K N -0.381 119.958 120.400 -0.101 0.000 2.026 58 K HA -0.193 4.128 4.320 0.000 0.000 0.208 58 K C 2.301 178.800 176.600 -0.170 0.000 1.048 58 K CA 1.289 57.506 56.287 -0.116 0.000 0.929 58 K CB -0.269 32.181 32.500 -0.082 0.000 0.713 58 K HN 0.375 nan 8.250 nan 0.000 0.439 59 Q N 0.036 119.728 119.800 -0.179 0.000 2.234 59 Q HA -0.111 4.230 4.340 0.000 0.000 0.206 59 Q C 2.018 177.807 176.000 -0.351 0.000 0.980 59 Q CA 1.121 56.788 55.803 -0.227 0.000 0.869 59 Q CB -0.074 28.547 28.738 -0.195 0.000 0.912 59 Q HN 0.375 nan 8.270 nan 0.000 0.436 60 M N -0.253 119.092 119.600 -0.424 0.000 2.175 60 M HA -0.094 4.386 4.480 0.000 0.000 0.264 60 M C 1.971 177.937 176.300 -0.557 0.000 1.063 60 M CA 1.341 56.227 55.300 -0.691 0.000 1.119 60 M CB -0.638 31.423 32.600 -0.897 0.000 1.377 60 M HN 0.170 nan 8.290 nan 0.000 0.415 61 R N 0.051 120.341 120.500 -0.349 0.000 2.062 61 R HA 0.019 4.359 4.340 0.000 0.000 0.229 61 R C 2.197 178.363 176.300 -0.223 0.000 1.128 61 R CA 1.098 57.057 56.100 -0.235 0.000 0.960 61 R CB -0.417 29.789 30.300 -0.158 0.000 0.855 61 R HN 0.315 nan 8.270 nan 0.000 0.432 62 I N 0.959 121.393 120.570 -0.226 0.000 2.454 62 I HA -0.271 3.899 4.170 0.000 0.000 0.254 62 I C 2.041 178.002 176.117 -0.260 0.000 1.156 62 I CA 1.272 62.451 61.300 -0.200 0.000 1.433 62 I CB -0.099 37.796 38.000 -0.175 0.000 1.082 62 I HN 0.168 nan 8.210 nan 0.000 0.432 63 L N -0.739 120.241 121.223 -0.404 0.000 2.189 63 L HA -0.014 4.326 4.340 0.000 0.000 0.199 63 L C 1.601 178.060 176.870 -0.685 0.000 1.074 63 L CA 0.762 55.228 54.840 -0.623 0.000 0.783 63 L CB -0.293 41.218 42.059 -0.914 0.000 0.955 63 L HN 0.298 nan 8.230 nan 0.000 0.460 64 H N -1.091 117.826 119.070 -0.256 0.000 2.512 64 H HA 0.435 4.991 4.556 -0.000 0.000 0.276 64 H C -0.272 175.025 175.328 -0.050 0.000 1.126 64 H CA 0.074 56.045 56.048 -0.129 0.000 1.060 64 H CB 0.579 30.293 29.762 -0.081 0.000 1.646 64 H HN 0.029 nan 8.280 nan 0.000 0.571 87 E N 0.810 120.979 120.200 -0.052 0.000 2.340 87 E HA 0.154 4.505 4.350 0.000 0.000 0.194 87 E C 1.931 178.497 176.600 -0.058 0.000 0.996 87 E CA 0.219 56.588 56.400 -0.053 0.000 0.869 87 E CB 0.001 29.669 29.700 -0.054 0.000 0.835 87 E HN 0.330 nan 8.360 nan 0.000 0.493 88 K N 0.269 120.630 120.400 -0.066 0.000 2.281 88 K HA -0.129 4.191 4.320 0.000 0.000 0.203 88 K C 1.903 178.448 176.600 -0.090 0.000 1.046 88 K CA 0.896 57.135 56.287 -0.080 0.000 0.938 88 K CB -0.041 32.400 32.500 -0.098 0.000 0.737 88 K HN 0.102 nan 8.250 nan 0.000 0.458 89 A N 0.609 123.382 122.820 -0.079 0.000 2.066 89 A HA -0.083 4.237 4.320 0.000 0.000 0.218 89 A C 1.987 179.538 177.584 -0.055 0.000 1.157 89 A CA 1.456 53.450 52.037 -0.073 0.000 0.670 89 A CB -0.324 18.640 19.000 -0.060 0.000 0.804 89 A HN 0.195 nan 8.150 nan 0.000 0.453 90 T N -0.341 114.183 114.554 -0.049 0.000 3.035 90 T HA 0.004 4.354 4.350 0.000 0.000 0.259 90 T C 1.718 176.397 174.700 -0.036 0.000 1.078 90 T CA 0.798 62.875 62.100 -0.038 0.000 1.132 90 T CB -0.001 68.845 68.868 -0.037 0.000 0.900 90 T HN 0.294 nan 8.240 nan 0.000 0.480 91 K N 1.514 121.891 120.400 -0.039 0.000 2.362 91 K HA 0.083 4.403 4.320 0.000 0.000 0.200 91 K C 2.197 178.781 176.600 -0.028 0.000 1.046 91 K CA 0.413 56.683 56.287 -0.028 0.000 0.952 91 K CB -0.707 31.781 32.500 -0.020 0.000 0.753 91 K HN 0.270 nan 8.250 nan 0.000 0.466 92 V N 1.436 121.331 119.914 -0.032 0.000 2.287 92 V HA -0.289 3.831 4.120 0.000 0.000 0.248 92 V C 2.612 178.670 176.094 -0.061 0.000 1.053 92 V CA 2.004 64.302 62.300 -0.003 0.000 1.027 92 V CB -0.553 31.274 31.823 0.007 0.000 0.646 92 V HN 0.281 nan 8.190 nan 0.000 0.447 93 Q N 0.432 120.191 119.800 -0.068 0.000 2.096 93 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 93 Q C 1.799 177.744 176.000 -0.092 0.000 0.982 93 Q CA 2.189 57.937 55.803 -0.093 0.000 0.850 93 Q CB -0.520 28.196 28.738 -0.037 0.000 0.901 93 Q HN 0.671 nan 8.270 nan 0.000 0.422 94 D N -0.428 119.936 120.400 -0.061 0.000 2.117 94 D HA -0.116 4.524 4.640 0.000 0.000 0.198 94 D C 1.893 178.127 176.300 -0.111 0.000 0.982 94 D CA 1.226 55.197 54.000 -0.048 0.000 0.828 94 D CB -0.174 40.615 40.800 -0.018 0.000 0.967 94 D HN 0.379 nan 8.370 nan 0.000 0.464 95 I N 0.836 121.301 120.570 -0.176 0.000 2.286 95 I HA -0.246 3.924 4.170 0.000 0.000 0.248 95 I C 2.193 178.039 176.117 -0.452 0.000 1.115 95 I CA 1.124 62.170 61.300 -0.422 0.000 1.392 95 I CB -0.107 37.684 38.000 -0.348 0.000 1.065 95 I HN -0.058 nan 8.210 nan 0.000 0.418 96 K N 0.615 120.823 120.400 -0.320 0.000 2.155 96 K HA -0.091 4.229 4.320 0.000 0.000 0.203 96 K C 1.743 178.266 176.600 -0.129 0.000 1.052 96 K CA 1.323 57.386 56.287 -0.374 0.000 0.948 96 K CB -0.234 31.739 32.500 -0.877 0.000 0.728 96 K HN 0.421 nan 8.250 nan 0.000 0.448 97 N N 0.787 119.456 118.700 -0.053 0.000 2.142 97 N HA -0.104 4.637 4.740 0.000 0.000 0.186 97 N C 1.472 177.021 175.510 0.064 0.000 1.023 97 N CA 0.934 54.039 53.050 0.091 0.000 0.852 97 N CB -0.069 38.456 38.487 0.065 0.000 0.998 97 N HN 0.245 nan 8.380 nan 0.000 0.424 98 N N 0.662 119.357 118.700 -0.008 0.000 2.084 98 N HA -0.140 4.601 4.740 0.000 0.000 0.190 98 N C 1.728 177.285 175.510 0.079 0.000 1.030 98 N CA 0.532 53.608 53.050 0.043 0.000 0.849 98 N CB -0.049 38.459 38.487 0.035 0.000 1.012 98 N HN 0.092 nan 8.380 nan 0.000 0.423 99 L N 2.146 123.372 121.223 0.006 0.000 2.012 99 L HA -0.197 4.143 4.340 0.000 0.000 0.210 99 L C 2.224 179.223 176.870 0.215 0.000 1.073 99 L CA 1.807 56.708 54.840 0.101 0.000 0.748 99 L CB -0.578 41.534 42.059 0.089 0.000 0.891 99 L HN 0.033 nan 8.230 nan 0.000 0.431 100 K N -0.488 120.093 120.400 0.300 0.000 2.009 100 K HA -0.268 4.052 4.320 0.000 0.000 0.210 100 K C 2.199 178.895 176.600 0.161 0.000 1.049 100 K CA 1.951 58.434 56.287 0.326 0.000 0.929 100 K CB -0.377 32.212 32.500 0.149 0.000 0.714 100 K HN 0.503 nan 8.250 nan 0.000 0.440 101 E N -0.264 120.003 120.200 0.110 0.000 2.118 101 E HA -0.238 4.112 4.350 0.000 0.000 0.195 101 E C 1.711 178.374 176.600 0.105 0.000 0.992 101 E CA 1.103 57.553 56.400 0.083 0.000 0.804 101 E CB -0.138 29.610 29.700 0.080 0.000 0.741 101 E HN 0.471 nan 8.360 nan 0.000 0.458 102 A N 1.048 123.941 122.820 0.122 0.000 1.845 102 A HA -0.179 4.141 4.320 0.000 0.000 0.215 102 A C 2.163 179.818 177.584 0.118 0.000 1.195 102 A CA 1.405 53.517 52.037 0.124 0.000 0.616 102 A CB -0.703 18.351 19.000 0.089 0.000 0.832 102 A HN 0.382 nan 8.150 nan 0.000 0.443 103 I N 1.088 121.713 120.570 0.092 0.000 2.226 103 I HA -0.266 3.904 4.170 0.000 0.000 0.245 103 I C 2.505 178.683 176.117 0.101 0.000 1.100 103 I CA 2.321 63.679 61.300 0.097 0.000 1.374 103 I CB -0.454 37.586 38.000 0.066 0.000 1.057 103 I HN 0.648 nan 8.210 nan 0.000 0.413 104 E N -1.266 118.985 120.200 0.086 0.000 2.153 104 E HA -0.206 4.144 4.350 0.000 0.000 0.194 104 E C 1.857 178.472 176.600 0.025 0.000 0.988 104 E CA 1.779 58.203 56.400 0.040 0.000 0.811 104 E CB -0.872 28.827 29.700 -0.001 0.000 0.746 104 E HN 0.419 nan 8.360 nan 0.000 0.466 105 T N 1.582 116.170 114.554 0.057 0.000 2.812 105 T HA -0.011 4.339 4.350 0.000 0.000 0.264 105 T C 1.967 176.653 174.700 -0.024 0.000 1.042 105 T CA 1.080 63.205 62.100 0.042 0.000 1.140 105 T CB -0.151 68.800 68.868 0.139 0.000 0.870 105 T HN 0.157 nan 8.240 nan 0.000 0.445 106 I N 0.758 121.387 120.570 0.098 0.000 2.202 106 I HA -0.125 4.045 4.170 0.000 0.000 0.242 106 I C 2.455 178.572 176.117 0.001 0.000 1.091 106 I CA 0.876 62.246 61.300 0.117 0.000 1.368 106 I CB -0.481 37.706 38.000 0.313 0.000 1.058 106 I HN 0.059 nan 8.210 nan 0.000 0.410 107 V N 1.133 121.067 119.914 0.033 0.000 2.407 107 V HA -0.281 3.840 4.120 0.000 0.000 0.248 107 V C 2.662 178.727 176.094 -0.048 0.000 1.055 107 V CA 2.010 64.315 62.300 0.009 0.000 1.049 107 V CB -0.906 30.937 31.823 0.032 0.000 0.662 107 V HN 0.503 nan 8.190 nan 0.000 0.455 108 A N -0.326 122.447 122.820 -0.078 0.000 2.014 108 A HA 0.059 4.379 4.320 0.000 0.000 0.218 108 A C 2.323 179.815 177.584 -0.153 0.000 1.163 108 A CA 1.572 53.550 52.037 -0.098 0.000 0.652 108 A CB -0.481 18.468 19.000 -0.085 0.000 0.808 108 A HN 0.548 nan 8.150 nan 0.000 0.449 109 A N -0.563 122.090 122.820 -0.277 0.000 2.067 109 A HA 0.042 4.362 4.320 0.000 0.000 0.217 109 A C 2.110 179.572 177.584 -0.204 0.000 1.156 109 A CA 1.187 52.990 52.037 -0.389 0.000 0.683 109 A CB -0.528 17.836 19.000 -1.059 0.000 0.808 109 A HN 0.507 nan 8.150 nan 0.000 0.455 110 M N 0.489 120.012 119.600 -0.129 0.000 2.088 110 M HA -0.208 4.272 4.480 0.000 0.000 0.256 110 M C 2.407 178.683 176.300 -0.040 0.000 1.071 110 M CA 2.217 57.485 55.300 -0.053 0.000 1.097 110 M CB -0.666 31.918 32.600 -0.027 0.000 1.315 110 M HN 0.633 nan 8.290 nan 0.000 0.406 111 S N -0.826 114.846 115.700 -0.047 0.000 2.527 111 S HA 0.029 4.499 4.470 0.000 0.000 0.222 111 S C 1.277 175.859 174.600 -0.030 0.000 0.985 111 S CA 0.433 58.612 58.200 -0.034 0.000 0.921 111 S CB -0.417 62.762 63.200 -0.035 0.000 0.772 111 S HN 0.470 nan 8.310 nan 0.000 0.529 112 N N 0.704 119.380 118.700 -0.041 0.000 2.325 112 N HA 0.283 5.023 4.740 0.000 0.000 0.182 112 N C 0.076 175.581 175.510 -0.007 0.000 1.088 112 N CA 0.032 53.065 53.050 -0.028 0.000 0.879 112 N CB 0.237 38.701 38.487 -0.039 0.000 0.983 112 N HN 0.410 nan 8.380 nan 0.000 0.471 113 L N 1.318 122.540 121.223 -0.001 0.000 2.453 113 L HA 0.214 4.554 4.340 0.000 0.000 0.261 113 L C 0.069 176.955 176.870 0.025 0.000 1.179 113 L CA -0.197 54.661 54.840 0.031 0.000 0.813 113 L CB 1.151 43.242 42.059 0.054 0.000 1.110 113 L HN -0.238 nan 8.230 nan 0.000 0.466 114 V N 2.502 122.436 119.914 0.033 0.000 2.325 114 V HA 0.291 4.411 4.120 0.000 0.000 0.280 114 V C -1.673 174.437 176.094 0.027 0.000 1.016 114 V CA -1.196 61.119 62.300 0.025 0.000 0.818 114 V CB 1.086 32.922 31.823 0.022 0.000 1.019 114 V HN 0.701 nan 8.190 nan 0.000 0.434 115 P HA 0.464 nan 4.420 nan 0.000 0.276 115 P C -2.875 174.436 177.300 0.019 0.000 1.244 115 P CA -1.627 61.483 63.100 0.017 0.000 0.801 115 P CB 0.611 32.319 31.700 0.014 0.000 1.006 116 P HA 0.100 nan 4.420 nan 0.000 0.272 116 P C -0.634 176.672 177.300 0.010 0.000 1.230 116 P CA -0.148 62.956 63.100 0.006 0.000 0.788 116 P CB 0.408 32.106 31.700 -0.003 0.000 0.949 117 V N 2.704 122.624 119.914 0.011 0.000 2.427 117 V HA 0.228 4.348 4.120 0.000 0.000 0.286 117 V C 0.424 176.520 176.094 0.003 0.000 1.034 117 V CA -0.421 61.888 62.300 0.015 0.000 0.893 117 V CB 0.993 32.836 31.823 0.032 0.000 0.982 117 V HN 0.453 nan 8.190 nan 0.000 0.452 118 E N 3.488 123.688 120.200 -0.000 0.000 2.242 118 E HA 0.488 4.838 4.350 0.000 0.000 0.275 118 E C -0.453 176.141 176.600 -0.011 0.000 1.002 118 E CA -0.674 55.720 56.400 -0.010 0.000 0.841 118 E CB 2.177 31.869 29.700 -0.012 0.000 1.109 118 E HN 0.485 nan 8.360 nan 0.000 0.394 119 L N 1.369 122.580 121.223 -0.020 0.000 2.426 119 L HA 0.075 4.415 4.340 0.000 0.000 0.271 119 L C 1.350 178.208 176.870 -0.020 0.000 1.169 119 L CA -0.009 54.819 54.840 -0.021 0.000 0.836 119 L CB 0.669 42.707 42.059 -0.035 0.000 1.112 119 L HN 0.667 nan 8.230 nan 0.000 0.465 120 A N 3.169 125.978 122.820 -0.017 0.000 2.123 120 A HA 0.053 4.373 4.320 0.000 0.000 0.214 120 A C 0.614 178.188 177.584 -0.015 0.000 1.152 120 A CA 0.598 52.625 52.037 -0.017 0.000 0.728 120 A CB -0.168 18.820 19.000 -0.019 0.000 0.814 120 A HN 0.799 nan 8.150 nan 0.000 0.464 121 N N 0.132 118.822 118.700 -0.016 0.000 2.540 121 N HA 0.202 4.942 4.740 0.000 0.000 0.275 121 N C -2.563 172.932 175.510 -0.025 0.000 1.053 121 N CA -1.170 51.873 53.050 -0.011 0.000 0.876 121 N CB 1.984 40.471 38.487 0.000 0.000 1.284 121 N HN 0.023 nan 8.380 nan 0.000 0.518 122 P HA -0.140 nan 4.420 nan 0.000 0.223 122 P C 0.512 177.758 177.300 -0.091 0.000 1.144 122 P CA 1.259 64.314 63.100 -0.075 0.000 0.783 122 P CB 0.652 32.321 31.700 -0.051 0.000 0.771 123 E N 0.309 120.509 120.200 0.001 0.000 2.072 123 E HA -0.116 4.234 4.350 0.000 0.000 0.191 123 E C 1.774 178.415 176.600 0.069 0.000 0.985 123 E CA 0.908 57.364 56.400 0.094 0.000 0.801 123 E CB -0.809 28.948 29.700 0.096 0.000 0.750 123 E HN 0.262 nan 8.360 nan 0.000 0.452 124 N N 0.650 119.354 118.700 0.007 0.000 2.573 124 N HA -0.138 4.602 4.740 0.000 0.000 0.187 124 N C 1.483 176.960 175.510 -0.054 0.000 1.107 124 N CA 0.532 53.583 53.050 0.002 0.000 0.918 124 N CB 0.018 38.510 38.487 0.009 0.000 0.966 124 N HN 0.153 nan 8.380 nan 0.000 0.448 125 Q N 0.147 119.842 119.800 -0.175 0.000 2.167 125 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 125 Q C 1.223 177.061 176.000 -0.269 0.000 0.970 125 Q CA 1.307 56.944 55.803 -0.276 0.000 0.855 125 Q CB -0.271 28.201 28.738 -0.442 0.000 0.911 125 Q HN 0.240 nan 8.270 nan 0.000 0.438 126 F N -0.060 119.874 119.950 -0.025 0.000 2.259 126 F HA 0.050 4.577 4.527 0.000 0.000 0.298 126 F C 2.127 177.893 175.800 -0.057 0.000 1.088 126 F CA 1.040 59.018 58.000 -0.037 0.000 1.358 126 F CB -0.222 38.747 39.000 -0.051 0.000 1.040 126 F HN 0.070 nan 8.300 nan 0.000 0.505 127 R N -0.273 120.264 120.500 0.062 0.000 2.115 127 R HA -0.059 4.281 4.340 0.000 0.000 0.226 127 R C 2.162 178.520 176.300 0.096 0.000 1.100 127 R CA 1.079 57.166 56.100 -0.022 0.000 0.980 127 R CB -0.738 29.537 30.300 -0.041 0.000 0.875 127 R HN 0.158 nan 8.270 nan 0.000 0.445 128 V N 1.613 121.556 119.914 0.049 0.000 2.343 128 V HA -0.236 3.884 4.120 0.000 0.000 0.247 128 V C 1.583 177.699 176.094 0.036 0.000 1.051 128 V CA 1.892 64.213 62.300 0.034 0.000 1.036 128 V CB -0.388 31.428 31.823 -0.012 0.000 0.654 128 V HN 0.241 nan 8.190 nan 0.000 0.451 129 D N -1.136 119.292 120.400 0.046 0.000 2.144 129 D HA -0.201 4.439 4.640 0.000 0.000 0.199 129 D C 1.887 178.226 176.300 0.064 0.000 0.984 129 D CA 1.518 55.550 54.000 0.053 0.000 0.834 129 D CB -0.245 40.613 40.800 0.097 0.000 0.955 129 D HN 0.592 nan 8.370 nan 0.000 0.465 130 Y N 1.484 121.788 120.300 0.006 0.000 2.089 130 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 130 Y C 2.162 178.085 175.900 0.039 0.000 1.139 130 Y CA 1.325 59.437 58.100 0.018 0.000 1.123 130 Y CB -0.344 38.094 38.460 -0.036 0.000 0.980 130 Y HN -0.142 nan 8.280 nan 0.000 0.493 131 I N 0.545 121.086 120.570 -0.049 0.000 2.163 131 I HA -0.325 3.845 4.170 0.000 0.000 0.243 131 I C 2.450 178.458 176.117 -0.181 0.000 1.085 131 I CA 1.584 62.819 61.300 -0.109 0.000 1.347 131 I CB -1.416 36.624 38.000 0.068 0.000 1.044 131 I HN 0.392 nan 8.210 nan 0.000 0.408 132 L N 0.596 121.751 121.223 -0.112 0.000 2.191 132 L HA -0.179 4.161 4.340 0.000 0.000 0.212 132 L C 2.663 179.450 176.870 -0.138 0.000 1.103 132 L CA 1.473 56.249 54.840 -0.106 0.000 0.769 132 L CB -0.655 41.367 42.059 -0.062 0.000 0.908 132 L HN 0.337 nan 8.230 nan 0.000 0.438 133 S N -0.244 115.355 115.700 -0.169 0.000 2.428 133 S HA -0.087 4.384 4.470 0.000 0.000 0.230 133 S C 1.647 176.120 174.600 -0.211 0.000 1.014 133 S CA 0.837 58.942 58.200 -0.157 0.000 0.957 133 S CB -0.471 62.657 63.200 -0.120 0.000 0.784 133 S HN 0.340 nan 8.310 nan 0.000 0.499 134 V N -1.355 118.355 119.914 -0.340 0.000 3.647 134 V HA 0.366 4.486 4.120 0.000 0.000 0.279 134 V C 2.047 177.867 176.094 -0.457 0.000 1.314 134 V CA 0.614 62.664 62.300 -0.418 0.000 1.125 134 V CB -0.783 30.670 31.823 -0.617 0.000 0.907 134 V HN 0.452 nan 8.190 nan 0.000 0.434 135 M N 1.613 121.020 119.600 -0.321 0.000 2.143 135 M HA -0.171 4.310 4.480 0.000 0.000 0.258 135 M C 1.339 177.508 176.300 -0.218 0.000 1.071 135 M CA 2.153 57.301 55.300 -0.253 0.000 1.088 135 M CB -0.139 32.367 32.600 -0.157 0.000 1.360 135 M HN 0.455 nan 8.290 nan 0.000 0.404 136 N N 0.170 118.762 118.700 -0.179 0.000 2.238 136 N HA 0.154 4.894 4.740 0.000 0.000 0.222 136 N C -0.890 174.546 175.510 -0.123 0.000 1.133 136 N CA 0.026 52.999 53.050 -0.128 0.000 0.854 136 N CB 0.634 39.070 38.487 -0.085 0.000 1.041 136 N HN 0.139 nan 8.380 nan 0.000 0.510 137 V N 3.104 122.912 119.914 -0.177 0.000 2.421 137 V HA 0.039 4.159 4.120 0.000 0.000 0.271 137 V C -1.017 175.035 176.094 -0.070 0.000 1.031 137 V CA -0.795 61.439 62.300 -0.110 0.000 1.032 137 V CB 0.753 32.523 31.823 -0.089 0.000 1.009 137 V HN 0.061 nan 8.190 nan 0.000 0.477 138 P HA -0.162 nan 4.420 nan 0.000 0.202 138 P C 0.474 177.788 177.300 0.023 0.000 1.121 138 P CA 0.990 64.087 63.100 -0.006 0.000 0.939 138 P CB 0.119 31.820 31.700 0.001 0.000 0.761 139 D N -0.639 119.782 120.400 0.037 0.000 2.441 139 D HA 0.112 4.753 4.640 0.000 0.000 0.221 139 D C -0.961 175.387 176.300 0.080 0.000 1.156 139 D CA -0.539 53.495 54.000 0.058 0.000 0.896 139 D CB -0.671 40.151 40.800 0.037 0.000 1.028 139 D HN -0.194 nan 8.370 nan 0.000 0.509 140 F N 3.120 122.990 119.950 -0.134 0.000 2.396 140 F HA 0.158 4.685 4.527 0.000 0.000 0.343 140 F C 1.497 177.192 175.800 -0.176 0.000 1.104 140 F CA -1.057 56.762 58.000 -0.302 0.000 1.161 140 F CB 1.030 39.632 39.000 -0.662 0.000 1.146 140 F HN 0.330 nan 8.300 nan 0.000 0.522 141 D N 4.037 124.065 120.400 -0.621 0.000 2.339 141 D HA -0.074 4.567 4.640 0.000 0.000 0.217 141 D C 0.246 176.372 176.300 -0.291 0.000 1.050 141 D CA 0.050 53.855 54.000 -0.325 0.000 0.856 141 D CB -0.408 40.262 40.800 -0.216 0.000 0.922 141 D HN 0.534 nan 8.370 nan 0.000 0.518 142 F N 0.645 120.036 119.950 -0.932 0.000 2.866 142 F HA -0.174 4.353 4.527 0.000 0.000 0.254 142 F C -1.875 173.810 175.800 -0.192 0.000 1.009 142 F CA -0.260 57.385 58.000 -0.592 0.000 0.907 142 F CB -1.883 36.989 39.000 -0.215 0.000 0.859 142 F HN 0.138 nan 8.300 nan 0.000 0.842 143 P HA 0.041 nan 4.420 nan 0.000 0.271 143 P C -1.651 175.770 177.300 0.201 0.000 1.218 143 P CA -1.106 62.016 63.100 0.037 0.000 0.780 143 P CB 0.708 32.392 31.700 -0.026 0.000 0.901 144 P HA -0.189 nan 4.420 nan 0.000 0.222 144 P C 0.914 178.296 177.300 0.136 0.000 1.142 144 P CA 1.511 64.758 63.100 0.245 0.000 0.788 144 P CB 0.081 31.840 31.700 0.099 0.000 0.767 145 E N -0.572 119.640 120.200 0.021 0.000 2.047 145 E HA -0.170 4.180 4.350 0.000 0.000 0.191 145 E C 1.979 178.393 176.600 -0.309 0.000 0.987 145 E CA 0.703 56.965 56.400 -0.231 0.000 0.799 145 E CB -0.943 28.645 29.700 -0.186 0.000 0.752 145 E HN 0.187 nan 8.360 nan 0.000 0.449 146 F N 1.323 121.212 119.950 -0.101 0.000 2.065 146 F HA -0.311 4.216 4.527 0.000 0.000 0.298 146 F C 1.891 177.683 175.800 -0.013 0.000 1.112 146 F CA 1.640 59.668 58.000 0.046 0.000 1.212 146 F CB -0.496 38.547 39.000 0.072 0.000 0.975 146 F HN -0.033 nan 8.300 nan 0.000 0.476 147 Y N 0.732 121.009 120.300 -0.039 0.000 2.274 147 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 147 Y C 2.460 178.247 175.900 -0.188 0.000 1.145 147 Y CA 1.732 59.745 58.100 -0.145 0.000 1.203 147 Y CB -0.913 37.561 38.460 0.024 0.000 0.984 147 Y HN 0.232 nan 8.280 nan 0.000 0.533 148 E N -0.949 119.214 120.200 -0.062 0.000 2.047 148 E HA -0.194 4.156 4.350 0.000 0.000 0.191 148 E C 1.960 178.502 176.600 -0.095 0.000 0.987 148 E CA 1.280 57.609 56.400 -0.118 0.000 0.799 148 E CB -0.216 29.355 29.700 -0.216 0.000 0.752 148 E HN 0.556 nan 8.360 nan 0.000 0.449 149 H N 0.402 119.399 119.070 -0.123 0.000 2.321 149 H HA -0.022 4.534 4.556 0.000 0.000 0.300 149 H C 2.136 177.406 175.328 -0.096 0.000 1.087 149 H CA 1.330 57.309 56.048 -0.116 0.000 1.319 149 H CB -0.678 28.975 29.762 -0.183 0.000 1.379 149 H HN 0.208 nan 8.280 nan 0.000 0.501 150 A N 1.327 124.073 122.820 -0.124 0.000 1.883 150 A HA -0.241 4.079 4.320 0.000 0.000 0.217 150 A C 2.427 180.013 177.584 0.004 0.000 1.186 150 A CA 2.117 54.053 52.037 -0.169 0.000 0.624 150 A CB -0.514 18.181 19.000 -0.508 0.000 0.822 150 A HN 0.416 nan 8.150 nan 0.000 0.444 151 K N -0.414 119.994 120.400 0.015 0.000 2.057 151 K HA -0.091 4.230 4.320 0.000 0.000 0.207 151 K C 2.131 178.810 176.600 0.133 0.000 1.049 151 K CA 1.304 57.652 56.287 0.101 0.000 0.931 151 K CB -0.355 32.186 32.500 0.068 0.000 0.714 151 K HN 0.363 nan 8.250 nan 0.000 0.440 152 A N 1.194 124.071 122.820 0.095 0.000 1.933 152 A HA -0.120 4.200 4.320 0.000 0.000 0.218 152 A C 2.106 179.745 177.584 0.093 0.000 1.175 152 A CA 1.281 53.370 52.037 0.088 0.000 0.628 152 A CB -0.553 18.503 19.000 0.093 0.000 0.814 152 A HN 0.336 nan 8.150 nan 0.000 0.444 153 L N -1.915 119.377 121.223 0.116 0.000 2.093 153 L HA -0.169 4.171 4.340 0.000 0.000 0.208 153 L C 2.538 179.510 176.870 0.170 0.000 1.085 153 L CA 1.163 56.076 54.840 0.121 0.000 0.755 153 L CB -0.400 41.734 42.059 0.126 0.000 0.904 153 L HN 0.782 nan 8.230 nan 0.000 0.435 154 W N 1.285 122.579 121.300 -0.009 0.000 2.525 154 W HA -0.147 4.512 4.660 -0.001 0.000 0.259 154 W C 1.586 178.092 176.519 -0.022 0.000 1.253 154 W CA 1.052 58.384 57.345 -0.023 0.000 1.262 154 W CB 0.226 29.664 29.460 -0.038 0.000 1.122 154 W HN 0.288 nan 8.180 nan 0.000 0.607 155 E N -0.263 119.923 120.200 -0.023 0.000 2.400 155 E HA -0.080 4.270 4.350 0.000 0.000 0.195 155 E C 0.565 177.095 176.600 -0.117 0.000 1.012 155 E CA -0.032 56.295 56.400 -0.122 0.000 0.875 155 E CB -0.131 29.550 29.700 -0.032 0.000 0.859 155 E HN 0.066 nan 8.360 nan 0.000 0.498 156 D N 1.562 121.922 120.400 -0.067 0.000 2.417 156 D HA -0.063 4.577 4.640 0.000 0.000 0.250 156 D C 0.828 177.077 176.300 -0.085 0.000 1.166 156 D CA 0.151 54.121 54.000 -0.050 0.000 0.881 156 D CB 1.013 41.808 40.800 -0.009 0.000 1.164 156 D HN -0.039 nan 8.370 nan 0.000 0.467 157 E N 2.927 123.084 120.200 -0.071 0.000 2.153 157 E HA -0.132 4.218 4.350 0.000 0.000 0.194 157 E C 1.827 178.401 176.600 -0.042 0.000 0.988 157 E CA 0.879 57.236 56.400 -0.071 0.000 0.811 157 E CB -0.305 29.366 29.700 -0.048 0.000 0.746 157 E HN 0.752 nan 8.360 nan 0.000 0.466 158 G N 1.217 110.004 108.800 -0.022 0.000 2.421 158 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 158 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 158 G C 1.846 176.759 174.900 0.021 0.000 1.171 158 G CA 0.944 46.044 45.100 0.000 0.000 0.775 158 G HN 0.203 nan 8.290 nan 0.000 0.543 159 V N 0.867 120.794 119.914 0.021 0.000 2.392 159 V HA -0.154 3.966 4.120 0.000 0.000 0.249 159 V C 2.987 179.131 176.094 0.083 0.000 1.059 159 V CA 1.656 63.999 62.300 0.072 0.000 1.051 159 V CB -0.422 31.456 31.823 0.092 0.000 0.658 159 V HN 0.244 nan 8.190 nan 0.000 0.455 160 R N 0.252 120.728 120.500 -0.040 0.000 2.066 160 R HA -0.026 4.314 4.340 0.000 0.000 0.232 160 R C 2.448 178.805 176.300 0.095 0.000 1.131 160 R CA 1.540 57.598 56.100 -0.069 0.000 0.955 160 R CB -1.005 29.173 30.300 -0.203 0.000 0.851 160 R HN 0.529 nan 8.270 nan 0.000 0.432 161 A N 0.501 123.355 122.820 0.057 0.000 1.933 161 A HA -0.201 4.120 4.320 0.000 0.000 0.218 161 A C 2.573 180.222 177.584 0.108 0.000 1.175 161 A CA 1.647 53.725 52.037 0.068 0.000 0.628 161 A CB -1.008 18.015 19.000 0.039 0.000 0.814 161 A HN 0.501 nan 8.150 nan 0.000 0.444 162 C N -1.688 117.696 119.300 0.141 0.000 2.440 162 C HA -0.108 4.352 4.460 0.000 0.000 0.278 162 C C 2.476 177.642 174.990 0.292 0.000 1.295 162 C CA 1.177 60.310 59.018 0.193 0.000 1.738 162 C CB -1.428 26.411 27.740 0.165 0.000 1.987 162 C HN 0.716 nan 8.230 nan 0.000 0.492 163 Y N 1.933 122.356 120.300 0.206 0.000 2.207 163 Y HA -0.113 4.437 4.550 -0.001 0.000 0.287 163 Y C 2.297 178.282 175.900 0.141 0.000 1.156 163 Y CA 2.218 60.466 58.100 0.246 0.000 1.182 163 Y CB -0.465 38.167 38.460 0.286 0.000 0.979 163 Y HN 0.323 nan 8.280 nan 0.000 0.521 164 E N 0.707 120.882 120.200 -0.043 0.000 2.153 164 E HA -0.167 4.183 4.350 0.000 0.000 0.194 164 E C 1.495 177.997 176.600 -0.163 0.000 0.988 164 E CA 1.235 57.551 56.400 -0.141 0.000 0.811 164 E CB -0.263 29.439 29.700 0.002 0.000 0.746 164 E HN 0.572 nan 8.360 nan 0.000 0.466 165 R N 0.987 121.446 120.500 -0.068 0.000 2.555 165 R HA 0.097 4.438 4.340 0.000 0.000 0.272 165 R C 1.721 177.902 176.300 -0.198 0.000 1.089 165 R CA 0.250 56.316 56.100 -0.057 0.000 1.126 165 R CB -0.012 30.325 30.300 0.061 0.000 1.250 165 R HN 0.054 nan 8.270 nan 0.000 0.551 166 S N 0.913 116.353 115.700 -0.433 0.000 2.500 166 S HA -0.168 4.302 4.470 0.000 0.000 0.239 166 S C 1.645 175.742 174.600 -0.839 0.000 0.989 166 S CA 1.066 58.685 58.200 -0.969 0.000 0.951 166 S CB -0.255 62.543 63.200 -0.670 0.000 0.759 166 S HN 0.478 nan 8.310 nan 0.000 0.523 167 N N 1.671 120.095 118.700 -0.461 0.000 2.512 167 N HA -0.103 4.637 4.740 0.000 0.000 0.183 167 N C 0.856 176.229 175.510 -0.228 0.000 1.073 167 N CA 0.808 53.665 53.050 -0.321 0.000 0.911 167 N CB -0.400 37.928 38.487 -0.265 0.000 0.964 167 N HN 0.616 nan 8.380 nan 0.000 0.447 168 E N -0.648 119.426 120.200 -0.210 0.000 2.479 168 E HA 0.062 4.413 4.350 0.000 0.000 0.193 168 E C -0.549 176.118 176.600 0.112 0.000 1.049 168 E CA -0.015 56.379 56.400 -0.011 0.000 0.870 168 E CB 0.009 29.759 29.700 0.083 0.000 0.944 168 E HN 0.627 nan 8.360 nan 0.000 0.492 169 Y N -3.027 117.273 120.300 0.000 0.000 2.840 169 Y HA 0.400 4.951 4.550 0.001 0.000 0.324 169 Y C -1.068 174.838 175.900 0.011 0.000 1.378 169 Y CA -1.577 56.530 58.100 0.011 0.000 1.077 169 Y CB 0.649 39.121 38.460 0.020 0.000 1.361 169 Y HN -0.377 nan 8.280 nan 0.000 0.459 170 Q N 2.155 122.110 119.800 0.258 0.000 2.390 170 Q HA 0.418 4.758 4.340 0.000 0.000 0.249 170 Q C -1.617 174.495 176.000 0.187 0.000 0.996 170 Q CA -0.334 55.551 55.803 0.136 0.000 0.899 170 Q CB 1.716 30.520 28.738 0.111 0.000 1.216 170 Q HN 0.683 nan 8.270 nan 0.000 0.465 171 L N 3.977 125.245 121.223 0.075 0.000 2.362 171 L HA 0.483 4.824 4.340 0.000 0.000 0.275 171 L C -0.297 176.626 176.870 0.088 0.000 0.998 171 L CA -0.833 54.083 54.840 0.127 0.000 0.820 171 L CB 1.384 43.508 42.059 0.108 0.000 1.270 171 L HN 0.548 nan 8.230 nan 0.000 0.415 172 I N 0.272 120.914 120.570 0.120 0.000 2.813 172 I HA 0.138 4.308 4.170 0.000 0.000 0.287 172 I C 0.289 176.469 176.117 0.105 0.000 1.196 172 I CA -0.037 61.327 61.300 0.107 0.000 1.421 172 I CB 0.424 38.500 38.000 0.126 0.000 1.365 172 I HN 0.677 nan 8.210 nan 0.000 0.591 173 D N 2.918 123.363 120.400 0.076 0.000 2.149 173 D HA -0.170 4.470 4.640 0.000 0.000 0.198 173 D C 1.830 178.167 176.300 0.062 0.000 0.990 173 D CA 1.942 55.977 54.000 0.057 0.000 0.839 173 D CB -0.197 40.617 40.800 0.024 0.000 0.948 173 D HN 0.867 nan 8.370 nan 0.000 0.460 174 C N -0.193 119.150 119.300 0.071 0.000 2.546 174 C HA 0.609 5.069 4.460 0.000 0.000 0.275 174 C C 2.494 177.537 174.990 0.089 0.000 1.393 174 C CA -0.599 58.432 59.018 0.022 0.000 1.703 174 C CB -1.266 26.498 27.740 0.040 0.000 1.710 174 C HN 0.207 nan 8.230 nan 0.000 0.581 175 A N 1.598 124.495 122.820 0.129 0.000 1.859 175 A HA -0.331 3.989 4.320 0.000 0.000 0.218 175 A C 2.383 179.896 177.584 -0.118 0.000 1.209 175 A CA 2.424 54.508 52.037 0.078 0.000 0.639 175 A CB -1.082 18.038 19.000 0.201 0.000 0.835 175 A HN 0.719 nan 8.150 nan 0.000 0.450 176 Q N -2.356 117.416 119.800 -0.047 0.000 2.124 176 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 176 Q C 1.954 177.895 176.000 -0.099 0.000 0.977 176 Q CA 1.997 57.727 55.803 -0.121 0.000 0.850 176 Q CB -0.373 28.430 28.738 0.109 0.000 0.901 176 Q HN 0.749 nan 8.270 nan 0.000 0.429 177 Y N -0.103 120.078 120.300 -0.199 0.000 2.128 177 Y HA -0.267 4.283 4.550 -0.001 0.000 0.284 177 Y C 1.422 177.137 175.900 -0.308 0.000 1.154 177 Y CA 1.984 59.906 58.100 -0.296 0.000 1.149 177 Y CB -0.286 37.887 38.460 -0.479 0.000 0.976 177 Y HN 0.171 nan 8.280 nan 0.000 0.505 178 F N -0.444 119.464 119.950 -0.071 0.000 2.187 178 F HA -0.105 4.423 4.527 0.002 0.000 0.295 178 F C 2.169 177.796 175.800 -0.288 0.000 1.091 178 F CA 1.047 58.948 58.000 -0.166 0.000 1.308 178 F CB -1.060 37.924 39.000 -0.027 0.000 1.030 178 F HN -0.004 nan 8.300 nan 0.000 0.487 179 L N -0.332 120.721 121.223 -0.283 0.000 2.191 179 L HA -0.208 4.132 4.340 0.000 0.000 0.212 179 L C 1.631 178.231 176.870 -0.450 0.000 1.103 179 L CA 1.120 55.576 54.840 -0.640 0.000 0.769 179 L CB -0.612 40.464 42.059 -1.639 0.000 0.908 179 L HN 0.044 nan 8.230 nan 0.000 0.438 180 D N 0.543 120.793 120.400 -0.250 0.000 2.347 180 D HA -0.079 4.562 4.640 0.000 0.000 0.215 180 D C 1.120 177.369 176.300 -0.084 0.000 0.976 180 D CA 0.850 54.831 54.000 -0.031 0.000 0.884 180 D CB 0.134 40.933 40.800 -0.001 0.000 0.915 180 D HN 0.506 nan 8.370 nan 0.000 0.526 181 K N -0.007 120.306 120.400 -0.145 0.000 3.084 181 K HA 0.281 4.601 4.320 0.000 0.000 0.210 181 K C 0.959 177.485 176.600 -0.124 0.000 1.137 181 K CA -0.162 56.044 56.287 -0.135 0.000 1.010 181 K CB 0.155 32.540 32.500 -0.191 0.000 0.806 181 K HN -0.070 nan 8.250 nan 0.000 0.460 182 I N 1.289 121.807 120.570 -0.086 0.000 2.226 182 I HA -0.263 3.908 4.170 0.000 0.000 0.245 182 I C 1.222 177.256 176.117 -0.139 0.000 1.100 182 I CA 1.279 62.543 61.300 -0.059 0.000 1.374 182 I CB -0.089 37.919 38.000 0.014 0.000 1.057 182 I HN 0.331 nan 8.210 nan 0.000 0.413 183 D N 0.315 120.649 120.400 -0.110 0.000 2.265 183 D HA -0.121 4.519 4.640 0.000 0.000 0.208 183 D C 2.207 178.405 176.300 -0.170 0.000 0.977 183 D CA 1.012 54.936 54.000 -0.126 0.000 0.871 183 D CB 0.036 40.793 40.800 -0.071 0.000 0.925 183 D HN 0.203 nan 8.370 nan 0.000 0.485 184 V N 0.545 120.342 119.914 -0.194 0.000 2.500 184 V HA -0.057 4.063 4.120 0.000 0.000 0.243 184 V C 2.367 178.175 176.094 -0.477 0.000 1.039 184 V CA 0.595 62.768 62.300 -0.212 0.000 1.053 184 V CB 0.054 31.797 31.823 -0.133 0.000 0.695 184 V HN 0.132 nan 8.190 nan 0.000 0.463 185 I N 0.945 121.120 120.570 -0.660 0.000 2.500 185 I HA -0.189 3.982 4.170 0.000 0.000 0.252 185 I C 2.539 178.234 176.117 -0.704 0.000 1.142 185 I CA 1.314 61.999 61.300 -1.025 0.000 1.451 185 I CB -0.394 37.218 38.000 -0.646 0.000 1.093 185 I HN 0.395 nan 8.210 nan 0.000 0.430 186 K N 0.633 120.598 120.400 -0.725 0.000 2.147 186 K HA -0.130 4.190 4.320 0.000 0.000 0.205 186 K C 0.672 176.989 176.600 -0.470 0.000 1.049 186 K CA 0.717 56.408 56.287 -0.995 0.000 0.936 186 K CB -0.296 31.606 32.500 -0.998 0.000 0.722 186 K HN 0.204 nan 8.250 nan 0.000 0.446 187 Q N 2.382 122.015 119.800 -0.279 0.000 2.315 187 Q HA -0.081 4.259 4.340 0.000 0.000 0.289 187 Q C 0.554 176.533 176.000 -0.035 0.000 1.044 187 Q CA 0.738 56.474 55.803 -0.111 0.000 0.920 187 Q CB 0.796 29.510 28.738 -0.040 0.000 1.214 187 Q HN 0.519 nan 8.270 nan 0.000 0.392 188 D N 1.251 121.638 120.400 -0.021 0.000 2.312 188 D HA -0.151 4.489 4.640 0.000 0.000 0.211 188 D C 0.402 176.715 176.300 0.022 0.000 0.964 188 D CA 0.742 54.744 54.000 0.005 0.000 0.877 188 D CB 0.052 40.851 40.800 -0.002 0.000 0.924 188 D HN 0.599 nan 8.370 nan 0.000 0.515 189 D N -0.667 119.749 120.400 0.027 0.000 2.388 189 D HA -0.082 4.558 4.640 0.000 0.000 0.221 189 D C 0.079 176.403 176.300 0.039 0.000 1.133 189 D CA -0.809 53.202 54.000 0.018 0.000 0.831 189 D CB -0.946 39.857 40.800 0.005 0.000 0.962 189 D HN 0.151 nan 8.370 nan 0.000 0.502 190 Y N 1.845 122.111 120.300 -0.057 0.000 2.632 190 Y HA 0.250 4.800 4.550 -0.000 0.000 0.329 190 Y C -0.796 175.079 175.900 -0.041 0.000 1.174 190 Y CA -0.431 57.636 58.100 -0.055 0.000 1.469 190 Y CB 0.710 39.124 38.460 -0.078 0.000 1.242 190 Y HN -0.197 nan 8.280 nan 0.000 0.540 191 V N 9.402 128.945 119.914 -0.618 0.000 2.407 191 V HA 0.327 4.447 4.120 0.000 0.000 0.291 191 V C -2.227 173.435 176.094 -0.721 0.000 1.018 191 V CA -2.064 59.879 62.300 -0.595 0.000 0.842 191 V CB 1.425 33.103 31.823 -0.243 0.000 0.996 191 V HN 0.734 nan 8.190 nan 0.000 0.426 192 P HA 0.164 nan 4.420 nan 0.000 0.267 192 P C 0.153 177.401 177.300 -0.086 0.000 1.209 192 P CA 0.268 63.188 63.100 -0.300 0.000 0.763 192 P CB 0.521 32.119 31.700 -0.170 0.000 0.816 193 S N 1.718 117.447 115.700 0.048 0.000 2.655 193 S HA 0.158 4.628 4.470 0.000 0.000 0.265 193 S C 0.933 175.558 174.600 0.042 0.000 1.240 193 S CA -0.307 57.922 58.200 0.048 0.000 0.986 193 S CB 0.553 63.811 63.200 0.097 0.000 0.985 193 S HN 0.296 nan 8.310 nan 0.000 0.562 194 D N 0.345 120.754 120.400 0.015 0.000 2.092 194 D HA -0.117 4.523 4.640 0.000 0.000 0.193 194 D C 1.954 178.252 176.300 -0.005 0.000 0.994 194 D CA 1.664 55.658 54.000 -0.010 0.000 0.828 194 D CB -0.517 40.264 40.800 -0.032 0.000 0.963 194 D HN 0.706 nan 8.370 nan 0.000 0.450 195 Q N 0.695 120.501 119.800 0.010 0.000 2.181 195 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 195 Q C 1.199 177.171 176.000 -0.046 0.000 0.980 195 Q CA 1.455 57.233 55.803 -0.041 0.000 0.862 195 Q CB -0.130 28.612 28.738 0.007 0.000 0.905 195 Q HN 0.167 nan 8.270 nan 0.000 0.429 196 D N -0.491 120.005 120.400 0.160 0.000 2.117 196 D HA -0.116 4.524 4.640 0.000 0.000 0.198 196 D C 1.707 178.154 176.300 0.245 0.000 0.982 196 D CA 1.050 55.260 54.000 0.350 0.000 0.828 196 D CB -0.139 40.932 40.800 0.452 0.000 0.967 196 D HN 0.318 nan 8.370 nan 0.000 0.464 197 L N 0.199 121.494 121.223 0.120 0.000 2.201 197 L HA -0.073 4.267 4.340 0.000 0.000 0.212 197 L C 2.403 179.289 176.870 0.028 0.000 1.105 197 L CA 0.454 55.336 54.840 0.070 0.000 0.775 197 L CB -0.272 41.796 42.059 0.015 0.000 0.913 197 L HN 0.053 nan 8.230 nan 0.000 0.440 198 L N -0.710 120.497 121.223 -0.028 0.000 2.109 198 L HA -0.107 4.233 4.340 0.000 0.000 0.207 198 L C 2.768 179.584 176.870 -0.092 0.000 1.086 198 L CA 0.757 55.552 54.840 -0.075 0.000 0.760 198 L CB -0.404 41.584 42.059 -0.119 0.000 0.910 198 L HN 0.239 nan 8.230 nan 0.000 0.437 199 R N -0.288 120.122 120.500 -0.150 0.000 2.153 199 R HA 0.010 4.351 4.340 0.000 0.000 0.218 199 R C 0.900 177.255 176.300 0.090 0.000 1.072 199 R CA 0.142 56.121 56.100 -0.202 0.000 0.990 199 R CB -1.134 28.762 30.300 -0.674 0.000 0.889 199 R HN 0.297 nan 8.270 nan 0.000 0.452 200 C N 3.774 123.232 119.300 0.263 0.000 2.523 200 C HA 0.057 4.517 4.460 0.000 0.000 0.406 200 C C 0.919 176.009 174.990 0.165 0.000 1.449 200 C CA -0.405 58.795 59.018 0.304 0.000 1.588 200 C CB -0.641 27.215 27.740 0.193 0.000 2.514 200 C HN 0.221 nan 8.230 nan 0.000 0.606 201 R N 4.980 125.582 120.500 0.171 0.000 2.295 201 R HA 0.644 4.985 4.340 0.000 0.000 0.324 201 R C -1.680 174.675 176.300 0.092 0.000 0.968 201 R CA -0.248 55.920 56.100 0.114 0.000 0.837 201 R CB 1.286 31.656 30.300 0.116 0.000 1.133 201 R HN 0.654 nan 8.270 nan 0.000 0.450 202 V N 6.398 126.360 119.914 0.080 0.000 2.532 202 V HA 0.155 4.275 4.120 0.000 0.000 0.294 202 V C -0.247 175.900 176.094 0.088 0.000 1.036 202 V CA -1.064 61.282 62.300 0.076 0.000 0.876 202 V CB 1.596 33.456 31.823 0.063 0.000 1.012 202 V HN 0.687 nan 8.190 nan 0.000 0.432 203 L N 5.383 126.657 121.223 0.086 0.000 2.640 203 L HA 0.173 4.513 4.340 0.000 0.000 0.280 203 L C 0.558 177.499 176.870 0.119 0.000 1.229 203 L CA 1.428 56.323 54.840 0.092 0.000 0.919 203 L CB 0.461 42.568 42.059 0.079 0.000 1.168 203 L HN 0.776 nan 8.230 nan 0.000 0.496 204 T N 4.430 119.059 114.554 0.125 0.000 2.771 204 T HA 0.534 4.884 4.350 0.000 0.000 0.291 204 T C -0.107 174.645 174.700 0.086 0.000 0.954 204 T CA -0.091 62.102 62.100 0.155 0.000 1.045 204 T CB 0.632 69.589 68.868 0.148 0.000 0.917 204 T HN 0.802 nan 8.240 nan 0.000 0.484 205 S N 1.690 117.427 115.700 0.061 0.000 2.775 205 S HA 0.803 5.273 4.470 0.000 0.000 0.277 205 S C 0.011 174.537 174.600 -0.123 0.000 1.156 205 S CA -0.361 57.838 58.200 -0.001 0.000 1.081 205 S CB 1.024 64.251 63.200 0.044 0.000 1.054 205 S HN 1.392 nan 8.310 nan 0.000 0.482 206 G N 2.016 110.690 108.800 -0.209 0.000 2.353 206 G HA2 0.130 4.090 3.960 0.000 0.000 0.615 206 G HA3 0.130 4.090 3.960 0.000 0.000 0.615 206 G C -1.409 173.178 174.900 -0.522 0.000 1.280 206 G CA -0.780 44.128 45.100 -0.319 0.000 1.000 206 G HN 0.945 nan 8.290 nan 0.000 0.516 207 I N 0.238 120.539 120.570 -0.449 0.000 2.378 207 I HA 0.596 4.766 4.170 0.000 0.000 0.291 207 I C -0.716 175.236 176.117 -0.276 0.000 0.992 207 I CA -0.610 60.511 61.300 -0.298 0.000 1.154 207 I CB 1.395 39.385 38.000 -0.017 0.000 1.315 207 I HN 0.273 nan 8.210 nan 0.000 0.448 208 F N 3.641 123.668 119.950 0.128 0.000 2.508 208 F HA 0.472 4.999 4.527 -0.000 0.000 0.325 208 F C 0.248 176.061 175.800 0.021 0.000 1.090 208 F CA -1.186 56.857 58.000 0.071 0.000 0.945 208 F CB 1.550 40.572 39.000 0.036 0.000 1.156 208 F HN 0.393 nan 8.300 nan 0.000 0.463 209 E N 1.029 121.314 120.200 0.140 0.000 2.158 209 E HA 0.550 4.900 4.350 0.000 0.000 0.271 209 E C -1.364 175.151 176.600 -0.141 0.000 0.911 209 E CA -0.405 55.884 56.400 -0.185 0.000 0.767 209 E CB 1.320 30.875 29.700 -0.241 0.000 1.120 209 E HN 0.644 nan 8.360 nan 0.000 0.405 210 T N 4.471 118.919 114.554 -0.177 0.000 2.824 210 T HA 0.353 4.703 4.350 0.000 0.000 0.282 210 T C -1.066 173.586 174.700 -0.080 0.000 0.993 210 T CA -0.884 61.173 62.100 -0.073 0.000 0.967 210 T CB 0.988 69.864 68.868 0.014 0.000 0.960 210 T HN 0.437 nan 8.240 nan 0.000 0.441 211 K N 2.554 122.905 120.400 -0.082 0.000 2.270 211 K HA 0.813 5.133 4.320 0.000 0.000 0.255 211 K C -1.103 175.562 176.600 0.108 0.000 0.936 211 K CA -0.931 55.266 56.287 -0.151 0.000 0.809 211 K CB 1.534 33.806 32.500 -0.382 0.000 1.131 211 K HN 0.571 nan 8.250 nan 0.000 0.427 212 F N -1.552 118.402 119.950 0.007 0.000 2.654 212 F HA 0.399 4.926 4.527 0.000 0.000 0.308 212 F C -1.372 174.528 175.800 0.167 0.000 1.108 212 F CA -1.106 56.930 58.000 0.060 0.000 0.957 212 F CB 1.714 40.734 39.000 0.033 0.000 1.309 212 F HN 0.423 nan 8.300 nan 0.000 0.446 213 Q N 1.644 121.616 119.800 0.287 0.000 2.309 213 Q HA 0.743 5.083 4.340 0.000 0.000 0.264 213 Q C -1.481 174.683 176.000 0.273 0.000 1.008 213 Q CA -1.310 54.621 55.803 0.214 0.000 0.853 213 Q CB 3.162 31.977 28.738 0.128 0.000 1.314 213 Q HN 0.653 nan 8.270 nan 0.000 0.448 214 V N 2.601 122.676 119.914 0.268 0.000 2.439 214 V HA 0.128 4.248 4.120 0.000 0.000 0.277 214 V C -0.904 175.295 176.094 0.176 0.000 1.008 214 V CA -0.721 61.689 62.300 0.184 0.000 0.846 214 V CB 1.307 33.220 31.823 0.149 0.000 1.031 214 V HN 0.848 nan 8.190 nan 0.000 0.441 215 D N 3.743 124.218 120.400 0.126 0.000 2.716 215 D HA -0.176 4.464 4.640 0.000 0.000 0.239 215 D C 0.826 177.167 176.300 0.069 0.000 1.125 215 D CA 1.102 55.158 54.000 0.093 0.000 0.681 215 D CB -0.674 40.181 40.800 0.092 0.000 1.070 215 D HN 0.962 nan 8.370 nan 0.000 0.432 216 K N -2.846 117.591 120.400 0.062 0.000 3.209 216 K HA -0.231 4.089 4.320 0.000 0.000 0.289 216 K C -0.256 176.338 176.600 -0.009 0.000 1.191 216 K CA 0.955 57.258 56.287 0.027 0.000 0.851 216 K CB -1.101 31.408 32.500 0.014 0.000 1.242 216 K HN 0.268 nan 8.250 nan 0.000 0.480 217 V N 1.397 121.312 119.914 0.003 0.000 2.417 217 V HA 0.189 4.309 4.120 0.000 0.000 0.291 217 V C 0.331 176.312 176.094 -0.190 0.000 1.024 217 V CA -0.746 61.482 62.300 -0.120 0.000 0.861 217 V CB 1.669 33.438 31.823 -0.090 0.000 0.985 217 V HN 0.214 nan 8.190 nan 0.000 0.436 218 N N 3.689 122.191 118.700 -0.331 0.000 2.524 218 N HA 0.622 5.363 4.740 0.000 0.000 0.283 218 N C -1.420 173.772 175.510 -0.530 0.000 1.142 218 N CA -0.286 52.599 53.050 -0.275 0.000 0.984 218 N CB 1.058 39.467 38.487 -0.131 0.000 1.155 218 N HN 0.468 nan 8.380 nan 0.000 0.467 219 F N 0.322 120.111 119.950 -0.268 0.000 2.569 219 F HA 0.292 4.820 4.527 0.001 0.000 0.312 219 F C -0.093 175.593 175.800 -0.189 0.000 1.109 219 F CA -0.705 57.107 58.000 -0.314 0.000 0.919 219 F CB 1.627 40.093 39.000 -0.890 0.000 1.211 219 F HN 0.338 nan 8.300 nan 0.000 0.446 220 H N 4.268 123.337 119.070 -0.002 0.000 2.792 220 H HA 0.364 4.920 4.556 0.000 0.000 0.298 220 H C -0.867 174.425 175.328 -0.059 0.000 1.042 220 H CA -0.574 55.425 56.048 -0.082 0.000 1.300 220 H CB 1.947 31.683 29.762 -0.043 0.000 1.431 220 H HN 0.517 nan 8.280 nan 0.000 0.496 221 M N 3.837 123.427 119.600 -0.016 0.000 2.157 221 M HA 0.301 4.781 4.480 0.000 0.000 0.354 221 M C -1.423 174.782 176.300 -0.158 0.000 1.170 221 M CA -0.674 54.668 55.300 0.070 0.000 1.060 221 M CB 0.566 33.302 32.600 0.227 0.000 1.615 221 M HN 0.345 nan 8.290 nan 0.000 0.460 222 F N 2.683 122.706 119.950 0.122 0.000 2.411 222 F HA 0.336 4.863 4.527 -0.000 0.000 0.352 222 F C -0.064 175.758 175.800 0.037 0.000 1.123 222 F CA -0.695 57.355 58.000 0.083 0.000 1.044 222 F CB 1.044 40.081 39.000 0.062 0.000 1.135 222 F HN 0.440 nan 8.300 nan 0.000 0.461 223 D N 3.252 123.766 120.400 0.190 0.000 2.217 223 D HA 0.575 5.215 4.640 0.000 0.000 0.243 223 D C -1.020 175.310 176.300 0.050 0.000 1.054 223 D CA -0.291 53.776 54.000 0.111 0.000 0.838 223 D CB 1.607 42.497 40.800 0.151 0.000 1.162 223 D HN 0.325 nan 8.370 nan 0.000 0.472 224 V N 0.487 120.396 119.914 -0.009 0.000 3.141 224 V HA 0.943 5.063 4.120 0.000 0.000 0.312 224 V C 0.565 176.708 176.094 0.083 0.000 1.157 224 V CA -0.982 61.317 62.300 -0.001 0.000 1.041 224 V CB 1.274 33.081 31.823 -0.026 0.000 1.071 224 V HN 0.540 nan 8.190 nan 0.000 0.441 225 G N -0.071 108.825 108.800 0.161 0.000 2.432 225 G HA2 0.480 4.440 3.960 0.000 0.000 0.257 225 G HA3 0.480 4.440 3.960 0.000 0.000 0.257 225 G C 0.761 175.866 174.900 0.343 0.000 1.238 225 G CA 0.050 45.260 45.100 0.183 0.000 0.838 225 G HN 1.524 nan 8.290 nan 0.000 0.547 226 G N 0.627 109.579 108.800 0.253 0.000 2.887 226 G HA2 0.084 4.044 3.960 0.000 0.000 0.211 226 G HA3 0.084 4.044 3.960 0.000 0.000 0.211 226 G C 0.771 175.795 174.900 0.207 0.000 1.152 226 G CA -0.130 45.162 45.100 0.320 0.000 0.769 226 G HN 0.603 nan 8.290 nan 0.000 0.541 227 Q N -0.093 119.781 119.800 0.124 0.000 2.454 227 Q HA 0.249 4.589 4.340 0.000 0.000 0.247 227 Q C 1.309 177.312 176.000 0.004 0.000 1.028 227 Q CA -0.431 55.411 55.803 0.064 0.000 0.910 227 Q CB 0.964 29.733 28.738 0.053 0.000 1.276 227 Q HN 0.174 nan 8.270 nan 0.000 0.489 228 R N 0.985 121.477 120.500 -0.013 0.000 2.113 228 R HA -0.202 4.138 4.340 0.000 0.000 0.244 228 R C 1.207 177.452 176.300 -0.091 0.000 1.142 228 R CA 1.743 57.807 56.100 -0.060 0.000 0.953 228 R CB -0.161 30.121 30.300 -0.029 0.000 0.860 228 R HN 0.670 nan 8.270 nan 0.000 0.438 229 D N 0.202 120.571 120.400 -0.052 0.000 2.264 229 D HA -0.110 4.531 4.640 0.000 0.000 0.208 229 D C 1.690 177.946 176.300 -0.073 0.000 0.966 229 D CA 0.911 54.877 54.000 -0.055 0.000 0.864 229 D CB 0.037 40.822 40.800 -0.025 0.000 0.933 229 D HN 0.261 nan 8.370 nan 0.000 0.499 230 E N 0.552 120.712 120.200 -0.067 0.000 2.230 230 E HA 0.008 4.358 4.350 0.000 0.000 0.192 230 E C 2.037 178.538 176.600 -0.165 0.000 0.987 230 E CA 0.056 56.426 56.400 -0.050 0.000 0.841 230 E CB -0.062 29.662 29.700 0.040 0.000 0.783 230 E HN 0.350 nan 8.360 nan 0.000 0.481 231 R N 1.222 121.486 120.500 -0.393 0.000 2.211 231 R HA -0.152 4.188 4.340 0.000 0.000 0.240 231 R C 2.274 178.146 176.300 -0.712 0.000 1.144 231 R CA 1.385 56.859 56.100 -1.043 0.000 0.992 231 R CB -0.565 29.084 30.300 -1.084 0.000 0.869 231 R HN 0.194 nan 8.270 nan 0.000 0.462 232 R N 1.172 121.468 120.500 -0.341 0.000 2.328 232 R HA -0.081 4.259 4.340 0.000 0.000 0.207 232 R C 1.079 177.286 176.300 -0.156 0.000 1.056 232 R CA 1.241 57.215 56.100 -0.210 0.000 1.016 232 R CB -0.081 30.139 30.300 -0.133 0.000 0.872 232 R HN 0.181 nan 8.270 nan 0.000 0.471 233 K N -0.340 119.995 120.400 -0.108 0.000 2.323 233 K HA 0.025 4.345 4.320 0.000 0.000 0.197 233 K C 1.291 177.919 176.600 0.046 0.000 1.043 233 K CA 0.322 56.597 56.287 -0.021 0.000 0.997 233 K CB 0.045 32.558 32.500 0.021 0.000 0.807 233 K HN 0.101 nan 8.250 nan 0.000 0.497 234 W N 1.617 122.798 121.300 -0.199 0.000 2.304 234 W HA -0.227 4.433 4.660 0.000 0.000 0.315 234 W C 1.957 178.066 176.519 -0.685 0.000 1.233 234 W CA 0.264 57.446 57.345 -0.271 0.000 1.261 234 W CB -1.299 28.098 29.460 -0.105 0.000 1.150 234 W HN 0.060 nan 8.180 nan 0.000 0.494 235 I N 1.114 121.279 120.570 -0.675 0.000 2.227 235 I HA -0.373 3.797 4.170 0.000 0.000 0.250 235 I C 2.121 177.902 176.117 -0.561 0.000 1.087 235 I CA 1.986 62.713 61.300 -0.956 0.000 1.352 235 I CB -0.674 37.005 38.000 -0.534 0.000 1.043 235 I HN 0.142 nan 8.210 nan 0.000 0.425 236 Q N -1.102 118.501 119.800 -0.329 0.000 2.561 236 Q HA -0.106 4.234 4.340 0.000 0.000 0.217 236 Q C 1.443 177.313 176.000 -0.216 0.000 0.980 236 Q CA 0.898 56.568 55.803 -0.222 0.000 0.927 236 Q CB -0.199 28.450 28.738 -0.148 0.000 0.980 236 Q HN 0.587 nan 8.270 nan 0.000 0.525 237 C N -1.371 117.800 119.300 -0.215 0.000 3.785 237 C HA 0.208 4.668 4.460 0.000 0.000 0.312 237 C C 1.361 176.389 174.990 0.063 0.000 1.566 237 C CA -0.638 58.258 59.018 -0.203 0.000 1.837 237 C CB -0.314 27.247 27.740 -0.298 0.000 2.826 237 C HN 0.429 nan 8.230 nan 0.000 0.667 238 F N 1.862 121.750 119.950 -0.104 0.000 2.146 238 F HA 0.027 4.555 4.527 0.000 0.000 0.298 238 F C 1.551 177.315 175.800 -0.060 0.000 1.096 238 F CA 0.698 58.671 58.000 -0.045 0.000 1.275 238 F CB -1.050 37.953 39.000 0.004 0.000 1.008 238 F HN 0.300 nan 8.300 nan 0.000 0.480 239 N N 1.267 120.023 118.700 0.093 0.000 2.447 239 N HA -0.118 4.622 4.740 0.000 0.000 0.263 239 N C -0.677 174.832 175.510 -0.001 0.000 1.226 239 N CA 0.334 53.393 53.050 0.016 0.000 0.906 239 N CB 0.103 38.566 38.487 -0.041 0.000 1.060 239 N HN 0.121 nan 8.380 nan 0.000 0.468 240 D N 0.961 121.366 120.400 0.008 0.000 2.697 240 D HA -0.181 4.460 4.640 0.000 0.000 0.238 240 D C -0.885 175.424 176.300 0.015 0.000 1.152 240 D CA 0.413 54.417 54.000 0.006 0.000 0.666 240 D CB -0.446 40.350 40.800 -0.007 0.000 1.037 240 D HN 0.173 nan 8.370 nan 0.000 0.423 241 V N 0.496 120.427 119.914 0.029 0.000 2.394 241 V HA 0.279 4.399 4.120 0.000 0.000 0.282 241 V C 1.539 177.673 176.094 0.067 0.000 1.031 241 V CA 0.278 62.608 62.300 0.049 0.000 0.881 241 V CB 1.690 33.541 31.823 0.047 0.000 0.982 241 V HN 0.371 nan 8.190 nan 0.000 0.451 242 T N 5.599 120.213 114.554 0.099 0.000 2.708 242 T HA 0.184 4.535 4.350 0.000 0.000 0.266 242 T C 0.484 175.235 174.700 0.085 0.000 1.037 242 T CA 1.558 63.719 62.100 0.101 0.000 1.146 242 T CB -0.023 68.934 68.868 0.148 0.000 0.865 242 T HN 1.171 nan 8.240 nan 0.000 0.435 243 A N -0.512 122.367 122.820 0.098 0.000 2.586 243 A HA 0.684 5.005 4.320 0.000 0.000 0.291 243 A C -1.783 175.860 177.584 0.099 0.000 1.062 243 A CA -0.816 51.279 52.037 0.097 0.000 0.666 243 A CB 0.876 19.924 19.000 0.079 0.000 1.281 243 A HN 0.246 nan 8.150 nan 0.000 0.421 244 I N 0.973 121.603 120.570 0.100 0.000 2.441 244 I HA 0.451 4.621 4.170 0.000 0.000 0.295 244 I C -0.790 175.366 176.117 0.065 0.000 0.994 244 I CA -0.562 60.788 61.300 0.085 0.000 1.144 244 I CB 1.754 39.811 38.000 0.096 0.000 1.314 244 I HN 0.489 nan 8.210 nan 0.000 0.445 245 I N 6.131 126.691 120.570 -0.016 0.000 2.359 245 I HA 0.221 4.391 4.170 0.000 0.000 0.284 245 I C -0.856 175.197 176.117 -0.106 0.000 1.018 245 I CA -0.414 60.780 61.300 -0.177 0.000 1.173 245 I CB 0.977 38.741 38.000 -0.393 0.000 1.326 245 I HN 0.383 nan 8.210 nan 0.000 0.462 246 F N 7.673 127.551 119.950 -0.121 0.000 2.371 246 F HA 0.419 4.945 4.527 -0.001 0.000 0.363 246 F C -0.093 175.669 175.800 -0.065 0.000 1.122 246 F CA -0.402 57.587 58.000 -0.018 0.000 1.129 246 F CB 0.862 39.975 39.000 0.187 0.000 1.173 246 F HN 0.040 nan 8.300 nan 0.000 0.489 247 V N 6.776 126.507 119.914 -0.305 0.000 2.509 247 V HA 0.468 4.588 4.120 0.000 0.000 0.284 247 V C -0.422 175.591 176.094 -0.135 0.000 1.047 247 V CA -0.605 61.618 62.300 -0.128 0.000 0.952 247 V CB 1.393 33.166 31.823 -0.084 0.000 0.988 247 V HN 0.497 nan 8.190 nan 0.000 0.469 248 V N 3.332 123.227 119.914 -0.033 0.000 2.638 248 V HA 0.619 4.740 4.120 0.000 0.000 0.306 248 V C 0.269 176.366 176.094 0.005 0.000 1.052 248 V CA -0.767 61.529 62.300 -0.008 0.000 0.885 248 V CB 1.937 33.669 31.823 -0.152 0.000 0.999 248 V HN 0.942 nan 8.190 nan 0.000 0.424 249 A N 2.736 125.582 122.820 0.043 0.000 2.922 249 A HA 0.394 4.714 4.320 0.000 0.000 0.298 249 A C 1.392 179.006 177.584 0.050 0.000 1.588 249 A CA -0.050 52.010 52.037 0.038 0.000 1.288 249 A CB -0.235 18.788 19.000 0.039 0.000 1.130 249 A HN 0.885 nan 8.150 nan 0.000 0.557 250 S N 1.134 116.854 115.700 0.033 0.000 2.407 250 S HA -0.195 4.275 4.470 0.000 0.000 0.235 250 S C 2.102 176.762 174.600 0.100 0.000 1.036 250 S CA 1.987 60.212 58.200 0.043 0.000 1.013 250 S CB -0.176 63.037 63.200 0.021 0.000 0.820 250 S HN 1.063 nan 8.310 nan 0.000 0.476 251 S N 0.401 116.154 115.700 0.089 0.000 2.603 251 S HA 0.180 4.650 4.470 0.000 0.000 0.220 251 S C 1.044 175.648 174.600 0.006 0.000 0.967 251 S CA -0.075 58.192 58.200 0.112 0.000 0.920 251 S CB -0.044 63.182 63.200 0.043 0.000 0.773 251 S HN 0.228 nan 8.310 nan 0.000 0.529 252 S N 1.886 117.596 115.700 0.018 0.000 2.685 252 S HA 0.198 4.668 4.470 0.000 0.000 0.240 252 S C 0.860 175.425 174.600 -0.058 0.000 0.967 252 S CA -0.510 57.652 58.200 -0.063 0.000 1.009 252 S CB -0.686 62.512 63.200 -0.003 0.000 0.776 252 S HN 0.851 nan 8.310 nan 0.000 0.467 253 Y N 1.665 121.927 120.300 -0.062 0.000 2.373 253 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 253 Y C 1.381 177.082 175.900 -0.331 0.000 1.129 253 Y CA 1.061 59.159 58.100 -0.003 0.000 1.226 253 Y CB -0.654 37.830 38.460 0.040 0.000 1.000 253 Y HN 0.295 nan 8.280 nan 0.000 0.549 254 N N 0.596 118.643 118.700 -1.089 0.000 2.276 254 N HA 0.158 4.898 4.740 0.000 0.000 0.212 254 N C -0.556 174.546 175.510 -0.681 0.000 1.127 254 N CA 0.059 52.276 53.050 -1.389 0.000 0.834 254 N CB -0.143 37.673 38.487 -1.118 0.000 1.014 254 N HN 0.430 nan 8.380 nan 0.000 0.491 255 M N 0.209 119.564 119.600 -0.408 0.000 2.662 255 M HA 0.481 4.961 4.480 0.000 0.000 0.310 255 M C -0.525 175.723 176.300 -0.086 0.000 1.204 255 M CA -1.283 53.895 55.300 -0.204 0.000 0.891 255 M CB 2.958 35.452 32.600 -0.178 0.000 1.732 255 M HN -0.076 nan 8.290 nan 0.000 0.467 256 V N -0.219 119.673 119.914 -0.038 0.000 2.815 256 V HA 0.683 4.803 4.120 0.000 0.000 0.314 256 V C -0.105 176.000 176.094 0.020 0.000 1.064 256 V CA -1.173 61.133 62.300 0.010 0.000 0.952 256 V CB 1.411 33.249 31.823 0.025 0.000 1.020 256 V HN 0.890 nan 8.190 nan 0.000 0.439 257 I N 0.378 120.972 120.570 0.040 0.000 2.836 257 I HA 0.358 4.528 4.170 0.000 0.000 0.285 257 I C 1.429 177.571 176.117 0.042 0.000 1.174 257 I CA -0.201 61.127 61.300 0.046 0.000 1.405 257 I CB 0.390 38.425 38.000 0.059 0.000 1.385 257 I HN 0.679 nan 8.210 nan 0.000 0.594 258 R N 2.235 122.761 120.500 0.044 0.000 2.075 258 R HA -0.113 4.227 4.340 0.000 0.000 0.232 258 R C 1.872 178.197 176.300 0.041 0.000 1.126 258 R CA 1.764 57.891 56.100 0.045 0.000 0.963 258 R CB -0.287 30.042 30.300 0.048 0.000 0.858 258 R HN 0.752 nan 8.270 nan 0.000 0.435 259 E N 0.533 120.757 120.200 0.040 0.000 2.136 259 E HA -0.237 4.114 4.350 0.000 0.000 0.202 259 E C 1.081 177.699 176.600 0.030 0.000 1.019 259 E CA 2.034 58.454 56.400 0.033 0.000 0.819 259 E CB -0.037 29.682 29.700 0.031 0.000 0.739 259 E HN 0.576 nan 8.360 nan 0.000 0.458 260 D N -3.452 116.968 120.400 0.033 0.000 2.486 260 D HA 0.061 4.701 4.640 0.000 0.000 0.243 260 D C 0.138 176.457 176.300 0.032 0.000 1.146 260 D CA -0.119 53.898 54.000 0.030 0.000 0.821 260 D CB 0.014 40.830 40.800 0.027 0.000 1.201 260 D HN -0.034 nan 8.370 nan 0.000 0.525 261 N N 0.098 118.820 118.700 0.037 0.000 2.800 261 N HA -0.195 4.545 4.740 0.000 0.000 0.250 261 N C 0.418 175.951 175.510 0.038 0.000 1.078 261 N CA 1.283 54.357 53.050 0.039 0.000 0.804 261 N CB -0.724 37.788 38.487 0.041 0.000 1.135 261 N HN 0.543 nan 8.380 nan 0.000 0.565 262 Q N -1.446 118.376 119.800 0.037 0.000 2.577 262 Q HA 0.129 4.469 4.340 0.000 0.000 0.242 262 Q C -0.183 175.841 176.000 0.039 0.000 0.818 262 Q CA 0.250 56.075 55.803 0.036 0.000 0.962 262 Q CB 0.362 29.118 28.738 0.030 0.000 1.272 262 Q HN 0.131 nan 8.270 nan 0.000 0.593 263 T N 2.889 117.468 114.554 0.042 0.000 2.817 263 T HA -0.001 4.349 4.350 0.000 0.000 0.295 263 T C 0.048 174.783 174.700 0.058 0.000 0.958 263 T CA -0.004 62.126 62.100 0.049 0.000 1.157 263 T CB 0.103 69.004 68.868 0.055 0.000 0.898 263 T HN 0.147 nan 8.240 nan 0.000 0.536 264 N N 3.116 121.853 118.700 0.062 0.000 2.411 264 N HA -0.020 4.720 4.740 0.000 0.000 0.261 264 N C 1.406 176.986 175.510 0.117 0.000 1.248 264 N CA 0.034 53.131 53.050 0.078 0.000 0.885 264 N CB 0.491 39.019 38.487 0.068 0.000 1.062 264 N HN 0.528 nan 8.380 nan 0.000 0.471 265 R N 2.183 122.742 120.500 0.098 0.000 2.103 265 R HA -0.193 4.148 4.340 0.000 0.000 0.242 265 R C 1.786 178.191 176.300 0.175 0.000 1.142 265 R CA 1.275 57.443 56.100 0.113 0.000 0.960 265 R CB -0.200 30.138 30.300 0.063 0.000 0.858 265 R HN 0.531 nan 8.270 nan 0.000 0.439 266 L N 0.816 122.181 121.223 0.237 0.000 2.109 266 L HA -0.126 4.214 4.340 0.000 0.000 0.207 266 L C 2.259 179.288 176.870 0.265 0.000 1.086 266 L CA 1.727 56.721 54.840 0.255 0.000 0.760 266 L CB -0.463 41.726 42.059 0.217 0.000 0.910 266 L HN 0.024 nan 8.230 nan 0.000 0.437 267 Q N -0.068 119.946 119.800 0.356 0.000 2.124 267 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 267 Q C 2.151 178.253 176.000 0.169 0.000 0.977 267 Q CA 1.960 57.918 55.803 0.258 0.000 0.850 267 Q CB -0.178 28.679 28.738 0.198 0.000 0.901 267 Q HN 0.616 nan 8.270 nan 0.000 0.429 268 E N -0.472 119.832 120.200 0.174 0.000 2.077 268 E HA -0.138 4.212 4.350 0.000 0.000 0.193 268 E C 1.695 178.438 176.600 0.238 0.000 0.989 268 E CA 1.494 57.998 56.400 0.173 0.000 0.800 268 E CB -0.507 29.285 29.700 0.154 0.000 0.746 268 E HN 0.397 nan 8.360 nan 0.000 0.452 269 A N 0.594 123.583 122.820 0.281 0.000 1.883 269 A HA -0.164 4.156 4.320 0.000 0.000 0.217 269 A C 2.316 180.148 177.584 0.412 0.000 1.186 269 A CA 1.614 53.922 52.037 0.450 0.000 0.624 269 A CB -0.862 18.447 19.000 0.516 0.000 0.822 269 A HN 0.353 nan 8.150 nan 0.000 0.444 270 L N -0.288 120.977 121.223 0.070 0.000 2.017 270 L HA -0.232 4.108 4.340 0.000 0.000 0.208 270 L C 2.400 179.295 176.870 0.041 0.000 1.073 270 L CA 1.436 56.148 54.840 -0.213 0.000 0.745 270 L CB -0.694 41.180 42.059 -0.308 0.000 0.894 270 L HN 0.377 nan 8.230 nan 0.000 0.432 271 N N 0.012 118.776 118.700 0.106 0.000 2.120 271 N HA -0.188 4.552 4.740 0.000 0.000 0.188 271 N C 1.769 177.392 175.510 0.189 0.000 1.024 271 N CA 1.120 54.245 53.050 0.124 0.000 0.852 271 N CB -0.440 38.114 38.487 0.112 0.000 1.003 271 N HN 0.142 nan 8.380 nan 0.000 0.424 272 L N 0.161 121.560 121.223 0.292 0.000 2.083 272 L HA -0.042 4.298 4.340 0.000 0.000 0.209 272 L C 2.013 179.137 176.870 0.423 0.000 1.083 272 L CA 1.282 56.375 54.840 0.421 0.000 0.752 272 L CB -0.762 41.654 42.059 0.595 0.000 0.899 272 L HN 0.049 nan 8.230 nan 0.000 0.433 273 F N 0.296 120.312 119.950 0.109 0.000 2.146 273 F HA -0.189 4.339 4.527 0.002 0.000 0.298 273 F C 2.530 178.303 175.800 -0.045 0.000 1.096 273 F CA 1.960 59.763 58.000 -0.329 0.000 1.275 273 F CB -0.267 38.520 39.000 -0.355 0.000 1.008 273 F HN 0.040 nan 8.300 nan 0.000 0.480 274 K N -0.331 120.124 120.400 0.091 0.000 2.147 274 K HA -0.145 4.175 4.320 0.000 0.000 0.205 274 K C 2.193 178.816 176.600 0.038 0.000 1.049 274 K CA 1.515 57.837 56.287 0.058 0.000 0.936 274 K CB -0.225 32.329 32.500 0.090 0.000 0.722 274 K HN 0.239 nan 8.250 nan 0.000 0.446 275 S N 0.684 116.431 115.700 0.077 0.000 2.406 275 S HA -0.032 4.438 4.470 0.000 0.000 0.228 275 S C 1.727 176.379 174.600 0.087 0.000 1.020 275 S CA 0.677 58.934 58.200 0.095 0.000 0.965 275 S CB -0.003 63.289 63.200 0.154 0.000 0.798 275 S HN 0.244 nan 8.310 nan 0.000 0.488 276 I N 0.167 120.782 120.570 0.074 0.000 2.400 276 I HA -0.065 4.105 4.170 0.000 0.000 0.248 276 I C 2.074 178.128 176.117 -0.105 0.000 1.109 276 I CA 0.773 62.098 61.300 0.042 0.000 1.425 276 I CB -1.139 36.951 38.000 0.150 0.000 1.094 276 I HN 0.543 nan 8.210 nan 0.000 0.425 277 W N 2.579 123.608 121.300 -0.452 0.000 2.358 277 W HA -0.175 4.487 4.660 0.002 0.000 0.303 277 W C 1.576 178.003 176.519 -0.154 0.000 1.208 277 W CA 1.087 58.176 57.345 -0.426 0.000 1.274 277 W CB -0.082 28.934 29.460 -0.741 0.000 1.138 277 W HN 0.188 nan 8.180 nan 0.000 0.515 278 N N 0.935 119.535 118.700 -0.167 0.000 2.336 278 N HA -0.079 4.661 4.740 0.000 0.000 0.189 278 N C 0.284 175.677 175.510 -0.195 0.000 1.113 278 N CA 0.104 53.037 53.050 -0.196 0.000 0.858 278 N CB -0.428 38.021 38.487 -0.063 0.000 0.970 278 N HN 0.095 nan 8.380 nan 0.000 0.471 279 N N 2.224 120.824 118.700 -0.167 0.000 2.353 279 N HA -0.090 4.651 4.740 0.000 0.000 0.248 279 N C 1.346 176.701 175.510 -0.257 0.000 1.240 279 N CA 0.181 53.142 53.050 -0.150 0.000 0.862 279 N CB 0.859 39.308 38.487 -0.062 0.000 1.086 279 N HN 0.287 nan 8.380 nan 0.000 0.453 280 R N 2.438 122.711 120.500 -0.379 0.000 2.189 280 R HA -0.018 4.322 4.340 0.000 0.000 0.218 280 R C 0.716 176.729 176.300 -0.480 0.000 1.074 280 R CA 0.950 56.732 56.100 -0.530 0.000 0.991 280 R CB -0.002 29.826 30.300 -0.787 0.000 0.883 280 R HN 0.605 nan 8.270 nan 0.000 0.457 281 W N 0.664 121.924 121.300 -0.067 0.000 3.220 281 W HA 0.336 4.996 4.660 -0.000 0.000 0.328 281 W C 0.433 176.848 176.519 -0.172 0.000 1.205 281 W CA -0.334 56.977 57.345 -0.057 0.000 1.773 281 W CB 0.351 29.875 29.460 0.106 0.000 1.086 281 W HN 0.040 nan 8.180 nan 0.000 0.622 282 L N -0.174 120.977 121.223 -0.120 0.000 3.267 282 L HA 0.259 4.599 4.340 0.000 0.000 0.289 282 L C 1.881 178.541 176.870 -0.352 0.000 1.260 282 L CA -0.180 54.522 54.840 -0.231 0.000 1.034 282 L CB 0.039 41.906 42.059 -0.320 0.000 1.413 282 L HN -0.230 nan 8.230 nan 0.000 0.594 283 R N 0.395 120.649 120.500 -0.409 0.000 2.127 283 R HA -0.110 4.230 4.340 0.000 0.000 0.238 283 R C 1.668 177.424 176.300 -0.907 0.000 1.134 283 R CA 1.911 57.605 56.100 -0.677 0.000 0.975 283 R CB -0.234 29.794 30.300 -0.453 0.000 0.865 283 R HN 0.384 nan 8.270 nan 0.000 0.447 284 T N -2.052 112.218 114.554 -0.474 0.000 3.176 284 T HA 0.288 4.638 4.350 0.000 0.000 0.263 284 T C 0.357 174.989 174.700 -0.114 0.000 1.021 284 T CA -0.349 61.568 62.100 -0.305 0.000 0.905 284 T CB 0.223 68.994 68.868 -0.162 0.000 1.057 284 T HN -0.147 nan 8.240 nan 0.000 0.558 285 I N 2.478 122.999 120.570 -0.082 0.000 2.321 285 I HA 0.400 4.570 4.170 0.000 0.000 0.291 285 I C 0.356 176.600 176.117 0.213 0.000 0.998 285 I CA -0.775 60.559 61.300 0.058 0.000 1.227 285 I CB 0.933 38.929 38.000 -0.006 0.000 1.368 285 I HN 0.132 nan 8.210 nan 0.000 0.466 286 S N 4.966 120.804 115.700 0.231 0.000 2.585 286 S HA 0.475 4.946 4.470 0.000 0.000 0.273 286 S C 0.062 174.844 174.600 0.304 0.000 1.339 286 S CA -0.457 57.933 58.200 0.316 0.000 1.028 286 S CB 1.525 64.990 63.200 0.441 0.000 0.906 286 S HN 0.367 nan 8.310 nan 0.000 0.528 287 V N 3.483 123.618 119.914 0.369 0.000 2.444 287 V HA 0.401 4.521 4.120 0.000 0.000 0.294 287 V C -0.390 175.910 176.094 0.342 0.000 1.022 287 V CA -0.494 62.002 62.300 0.327 0.000 0.850 287 V CB 1.427 33.464 31.823 0.356 0.000 0.992 287 V HN 0.733 nan 8.190 nan 0.000 0.426 288 I N 5.708 126.432 120.570 0.257 0.000 2.297 288 I HA 0.268 4.438 4.170 0.000 0.000 0.291 288 I C -0.440 175.767 176.117 0.149 0.000 1.033 288 I CA -0.467 60.978 61.300 0.242 0.000 1.253 288 I CB 1.320 39.391 38.000 0.120 0.000 1.396 288 I HN 0.406 nan 8.210 nan 0.000 0.476 289 L N 8.405 129.744 121.223 0.194 0.000 2.261 289 L HA 0.398 4.738 4.340 0.000 0.000 0.289 289 L C -0.908 176.099 176.870 0.228 0.000 1.059 289 L CA 0.183 55.081 54.840 0.095 0.000 0.816 289 L CB 0.017 41.985 42.059 -0.151 0.000 1.191 289 L HN 0.208 nan 8.230 nan 0.000 0.431 290 F N 6.292 126.228 119.950 -0.022 0.000 2.375 290 F HA 0.288 4.816 4.527 0.003 0.000 0.362 290 F C 0.347 176.061 175.800 -0.143 0.000 1.129 290 F CA -0.900 57.069 58.000 -0.051 0.000 1.154 290 F CB 0.566 39.552 39.000 -0.023 0.000 1.205 290 F HN 0.321 nan 8.300 nan 0.000 0.513 291 L N 4.162 125.356 121.223 -0.048 0.000 2.480 291 L HA 0.118 4.458 4.340 0.000 0.000 0.243 291 L C 0.728 177.584 176.870 -0.022 0.000 1.315 291 L CA -0.361 54.401 54.840 -0.131 0.000 1.231 291 L CB -0.853 41.070 42.059 -0.227 0.000 1.444 291 L HN 0.448 nan 8.230 nan 0.000 0.409 292 N N 2.196 120.898 118.700 0.003 0.000 2.267 292 N HA -0.042 4.698 4.740 0.000 0.000 0.226 292 N C 0.290 175.805 175.510 0.009 0.000 1.314 292 N CA 0.385 53.441 53.050 0.008 0.000 0.887 292 N CB 0.361 38.868 38.487 0.033 0.000 1.120 292 N HN 0.295 nan 8.380 nan 0.000 0.440 293 K N -0.420 119.981 120.400 0.001 0.000 3.161 293 K HA -0.212 4.109 4.320 0.000 0.000 0.270 293 K C 0.254 176.861 176.600 0.013 0.000 1.115 293 K CA 0.176 56.465 56.287 0.003 0.000 0.789 293 K CB -0.872 31.633 32.500 0.009 0.000 1.256 293 K HN 0.552 nan 8.250 nan 0.000 0.492 294 Q N 0.848 120.654 119.800 0.010 0.000 2.124 294 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 294 Q C 1.774 177.774 176.000 0.000 0.000 0.977 294 Q CA 2.237 58.045 55.803 0.010 0.000 0.850 294 Q CB -0.037 28.706 28.738 0.009 0.000 0.901 294 Q HN 0.686 nan 8.270 nan 0.000 0.429 295 D N 0.078 120.477 120.400 -0.003 0.000 2.097 295 D HA -0.169 4.471 4.640 0.000 0.000 0.197 295 D C 2.014 178.324 176.300 0.016 0.000 0.984 295 D CA 0.860 54.861 54.000 0.002 0.000 0.826 295 D CB -0.677 40.120 40.800 -0.005 0.000 0.973 295 D HN 0.258 nan 8.370 nan 0.000 0.460 296 L N -0.301 120.933 121.223 0.017 0.000 2.141 296 L HA -0.080 4.260 4.340 0.000 0.000 0.209 296 L C 2.694 179.590 176.870 0.043 0.000 1.094 296 L CA 0.312 55.168 54.840 0.027 0.000 0.763 296 L CB -0.459 41.609 42.059 0.015 0.000 0.908 296 L HN 0.047 nan 8.230 nan 0.000 0.437 297 L N 0.521 121.773 121.223 0.049 0.000 1.994 297 L HA -0.127 4.213 4.340 0.000 0.000 0.208 297 L C 2.697 179.607 176.870 0.066 0.000 1.071 297 L CA 2.059 56.945 54.840 0.078 0.000 0.745 297 L CB -0.679 41.411 42.059 0.051 0.000 0.892 297 L HN 0.124 nan 8.230 nan 0.000 0.431 298 A N -0.832 122.008 122.820 0.034 0.000 1.877 298 A HA -0.283 4.038 4.320 0.000 0.000 0.216 298 A C 2.325 179.935 177.584 0.043 0.000 1.186 298 A CA 1.857 53.911 52.037 0.028 0.000 0.620 298 A CB -0.854 18.152 19.000 0.009 0.000 0.822 298 A HN 0.630 nan 8.150 nan 0.000 0.443 299 E N -0.172 120.055 120.200 0.044 0.000 2.085 299 E HA -0.242 4.109 4.350 0.000 0.000 0.194 299 E C 2.030 178.666 176.600 0.061 0.000 0.994 299 E CA 1.609 58.039 56.400 0.050 0.000 0.801 299 E CB -0.107 29.623 29.700 0.051 0.000 0.743 299 E HN 0.615 nan 8.360 nan 0.000 0.453 300 K N -0.135 120.309 120.400 0.073 0.000 2.025 300 K HA -0.102 4.218 4.320 0.000 0.000 0.207 300 K C 2.177 178.855 176.600 0.130 0.000 1.049 300 K CA 1.247 57.593 56.287 0.097 0.000 0.933 300 K CB -0.028 32.544 32.500 0.120 0.000 0.714 300 K HN 0.048 nan 8.250 nan 0.000 0.438 301 V N 1.907 121.894 119.914 0.122 0.000 2.343 301 V HA -0.248 3.872 4.120 0.000 0.000 0.247 301 V C 2.196 178.340 176.094 0.082 0.000 1.051 301 V CA 1.626 63.984 62.300 0.096 0.000 1.036 301 V CB -0.359 31.497 31.823 0.054 0.000 0.654 301 V HN 0.269 nan 8.190 nan 0.000 0.451 302 L N -0.143 121.120 121.223 0.067 0.000 2.072 302 L HA -0.084 4.257 4.340 0.000 0.000 0.205 302 L C 2.733 179.638 176.870 0.058 0.000 1.079 302 L CA 1.349 56.223 54.840 0.057 0.000 0.752 302 L CB -0.831 41.256 42.059 0.045 0.000 0.906 302 L HN 0.329 nan 8.230 nan 0.000 0.436 303 A N -0.042 122.815 122.820 0.062 0.000 1.917 303 A HA -0.132 4.188 4.320 0.000 0.000 0.219 303 A C 2.038 179.659 177.584 0.061 0.000 1.182 303 A CA 1.903 53.974 52.037 0.057 0.000 0.633 303 A CB -1.031 18.002 19.000 0.056 0.000 0.819 303 A HN 0.596 nan 8.150 nan 0.000 0.448 304 G N -1.705 107.141 108.800 0.078 0.000 2.179 304 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 304 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 304 G C 0.950 175.901 174.900 0.085 0.000 0.977 304 G CA 1.046 46.195 45.100 0.082 0.000 0.641 304 G HN 0.596 nan 8.290 nan 0.000 0.533 305 K N -0.018 120.430 120.400 0.081 0.000 2.021 305 K HA 0.154 4.474 4.320 0.000 0.000 0.205 305 K C 1.044 177.709 176.600 0.109 0.000 1.047 305 K CA 1.111 57.442 56.287 0.074 0.000 0.943 305 K CB 0.007 32.536 32.500 0.048 0.000 0.725 305 K HN 0.254 nan 8.250 nan 0.000 0.439 306 S N 1.652 117.439 115.700 0.144 0.000 2.422 306 S HA 0.199 4.669 4.470 0.000 0.000 0.308 306 S C -0.551 174.262 174.600 0.355 0.000 1.097 306 S CA -0.610 57.737 58.200 0.246 0.000 1.099 306 S CB 0.776 64.074 63.200 0.163 0.000 0.976 306 S HN 0.033 nan 8.310 nan 0.000 0.471 307 K N 3.698 124.297 120.400 0.331 0.000 2.227 307 K HA 0.330 4.650 4.320 0.000 0.000 0.280 307 K C 1.170 177.986 176.600 0.361 0.000 1.041 307 K CA -0.378 56.074 56.287 0.275 0.000 0.905 307 K CB 0.920 33.525 32.500 0.175 0.000 1.068 307 K HN 0.569 nan 8.250 nan 0.000 0.470 308 I N 1.991 122.635 120.570 0.124 0.000 2.248 308 I HA -0.327 3.843 4.170 0.000 0.000 0.248 308 I C 2.159 178.392 176.117 0.193 0.000 1.107 308 I CA 1.430 62.666 61.300 -0.107 0.000 1.373 308 I CB -0.090 37.367 38.000 -0.906 0.000 1.055 308 I HN 0.632 nan 8.210 nan 0.000 0.418 309 E N 0.500 120.841 120.200 0.236 0.000 2.472 309 E HA -0.212 4.138 4.350 0.000 0.000 0.200 309 E C 0.805 177.485 176.600 0.132 0.000 1.046 309 E CA 0.986 57.532 56.400 0.242 0.000 0.871 309 E CB -0.415 29.420 29.700 0.225 0.000 0.806 309 E HN 0.524 nan 8.360 nan 0.000 0.533 310 D N -0.381 120.071 120.400 0.087 0.000 2.333 310 D HA -0.013 4.627 4.640 0.000 0.000 0.208 310 D C 0.866 176.956 176.300 -0.350 0.000 0.984 310 D CA 0.639 54.544 54.000 -0.159 0.000 0.873 310 D CB 0.046 40.675 40.800 -0.285 0.000 0.935 310 D HN 0.349 nan 8.370 nan 0.000 0.521 311 Y N -1.375 118.986 120.300 0.102 0.000 2.581 311 Y HA 0.217 4.766 4.550 -0.001 0.000 0.271 311 Y C 0.409 176.097 175.900 -0.353 0.000 1.100 311 Y CA -0.020 58.040 58.100 -0.067 0.000 1.281 311 Y CB 0.564 39.092 38.460 0.113 0.000 1.237 311 Y HN -0.236 nan 8.280 nan 0.000 0.514 312 F N 0.474 120.585 119.950 0.269 0.000 2.564 312 F HA 0.392 4.919 4.527 0.001 0.000 0.368 312 F C -2.102 173.813 175.800 0.192 0.000 1.127 312 F CA -2.737 55.409 58.000 0.243 0.000 1.170 312 F CB 1.215 40.423 39.000 0.347 0.000 1.397 312 F HN -0.162 nan 8.300 nan 0.000 0.493 313 P HA -0.263 nan 4.420 nan 0.000 0.216 313 P C 1.625 179.016 177.300 0.152 0.000 1.154 313 P CA 1.679 64.864 63.100 0.141 0.000 0.865 313 P CB 0.163 31.913 31.700 0.084 0.000 0.789 314 E N -0.870 119.460 120.200 0.216 0.000 2.273 314 E HA -0.239 4.111 4.350 0.000 0.000 0.198 314 E C 1.818 178.489 176.600 0.118 0.000 1.002 314 E CA 1.068 57.592 56.400 0.206 0.000 0.828 314 E CB -1.429 28.459 29.700 0.313 0.000 0.747 314 E HN 0.255 nan 8.360 nan 0.000 0.491 315 F N 2.512 122.335 119.950 -0.211 0.000 2.269 315 F HA 0.004 4.529 4.527 -0.004 0.000 0.301 315 F C 2.376 178.015 175.800 -0.269 0.000 1.082 315 F CA 0.971 58.575 58.000 -0.660 0.000 1.360 315 F CB -0.373 38.123 39.000 -0.840 0.000 1.041 315 F HN 0.090 nan 8.300 nan 0.000 0.512 316 A N 0.249 122.954 122.820 -0.192 0.000 2.125 316 A HA -0.106 4.214 4.320 0.000 0.000 0.219 316 A C 1.914 179.381 177.584 -0.194 0.000 1.156 316 A CA 1.106 53.016 52.037 -0.212 0.000 0.671 316 A CB -0.515 18.441 19.000 -0.073 0.000 0.794 316 A HN 0.467 nan 8.150 nan 0.000 0.459 317 R N -1.957 118.468 120.500 -0.126 0.000 2.652 317 R HA 0.236 4.577 4.340 0.000 0.000 0.372 317 R C -1.071 175.206 176.300 -0.038 0.000 1.104 317 R CA -0.229 55.828 56.100 -0.071 0.000 1.072 317 R CB 0.109 30.404 30.300 -0.008 0.000 1.367 317 R HN 0.505 nan 8.270 nan 0.000 0.577 318 Y N 1.309 121.449 120.300 -0.267 0.000 2.352 318 Y HA 0.287 4.835 4.550 -0.003 0.000 0.339 318 Y C -0.129 175.648 175.900 -0.204 0.000 0.992 318 Y CA -0.634 57.356 58.100 -0.183 0.000 1.100 318 Y CB 1.419 39.785 38.460 -0.156 0.000 1.192 318 Y HN 0.015 nan 8.280 nan 0.000 0.458 319 T N 1.168 115.308 114.554 -0.689 0.000 2.908 319 T HA 0.454 4.804 4.350 0.000 0.000 0.290 319 T C -0.406 173.892 174.700 -0.670 0.000 1.034 319 T CA -0.966 60.845 62.100 -0.481 0.000 1.010 319 T CB 1.319 70.011 68.868 -0.295 0.000 1.068 319 T HN 0.577 nan 8.240 nan 0.000 0.481 320 T N 4.524 118.901 114.554 -0.296 0.000 2.916 320 T HA 0.331 4.681 4.350 0.000 0.000 0.303 320 T C -1.852 172.706 174.700 -0.238 0.000 1.025 320 T CA -0.592 61.392 62.100 -0.193 0.000 1.142 320 T CB -0.010 68.786 68.868 -0.121 0.000 0.947 320 T HN 0.625 nan 8.240 nan 0.000 0.544 321 P HA 0.192 nan 4.420 nan 0.000 0.272 321 P C 0.544 177.752 177.300 -0.153 0.000 1.230 321 P CA -0.339 62.673 63.100 -0.148 0.000 0.788 321 P CB 1.130 32.796 31.700 -0.056 0.000 0.949 322 E N 0.766 120.903 120.200 -0.104 0.000 2.051 322 E HA -0.196 4.154 4.350 0.000 0.000 0.192 322 E C 0.830 177.382 176.600 -0.080 0.000 0.991 322 E CA 1.688 58.036 56.400 -0.087 0.000 0.799 322 E CB -0.347 29.317 29.700 -0.060 0.000 0.748 322 E HN 0.637 nan 8.360 nan 0.000 0.449 323 D N 0.791 121.156 120.400 -0.059 0.000 2.348 323 D HA 0.067 4.707 4.640 0.000 0.000 0.248 323 D C -0.069 176.206 176.300 -0.043 0.000 1.142 323 D CA 0.087 54.068 54.000 -0.031 0.000 0.904 323 D CB -0.096 40.706 40.800 0.004 0.000 0.901 323 D HN 0.074 nan 8.370 nan 0.000 0.523 324 A N 0.825 123.549 122.820 -0.160 0.000 2.477 324 A HA 0.449 4.770 4.320 0.000 0.000 0.246 324 A C 0.734 178.257 177.584 -0.101 0.000 1.078 324 A CA -0.244 51.600 52.037 -0.323 0.000 0.770 324 A CB 0.114 18.724 19.000 -0.652 0.000 1.011 324 A HN 0.337 nan 8.150 nan 0.000 0.494 325 T N 1.897 116.498 114.554 0.079 0.000 3.154 325 T HA 0.585 4.935 4.350 0.000 0.000 0.381 325 T C -2.649 172.137 174.700 0.145 0.000 1.368 325 T CA -1.494 60.674 62.100 0.114 0.000 1.155 325 T CB 0.446 69.404 68.868 0.150 0.000 1.120 325 T HN 0.397 nan 8.240 nan 0.000 0.570 326 P HA 0.337 nan 4.420 nan 0.000 0.274 326 P C 0.163 177.482 177.300 0.032 0.000 1.237 326 P CA -0.578 62.551 63.100 0.048 0.000 0.793 326 P CB 0.653 32.357 31.700 0.007 0.000 0.977 327 E N 2.151 122.357 120.200 0.010 0.000 2.374 327 E HA 0.154 4.504 4.350 0.000 0.000 0.260 327 E C -1.966 174.637 176.600 0.005 0.000 1.101 327 E CA -1.666 54.738 56.400 0.007 0.000 0.907 327 E CB -0.433 29.261 29.700 -0.010 0.000 1.014 327 E HN 0.361 nan 8.360 nan 0.000 0.427 328 P HA -0.007 nan 4.420 nan 0.000 0.262 328 P C 0.553 177.854 177.300 0.002 0.000 1.199 328 P CA 0.564 63.667 63.100 0.005 0.000 0.763 328 P CB 0.275 31.980 31.700 0.007 0.000 0.790 329 G N 2.055 110.856 108.800 0.002 0.000 2.148 329 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 329 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 329 G C 0.112 175.012 174.900 0.001 0.000 0.981 329 G CA 0.094 45.195 45.100 0.002 0.000 0.670 329 G HN 0.688 nan 8.290 nan 0.000 0.528 330 E N 1.007 121.206 120.200 -0.002 0.000 2.290 330 E HA 0.263 4.614 4.350 0.000 0.000 0.277 330 E C -0.053 176.548 176.600 0.002 0.000 1.035 330 E CA -0.598 55.799 56.400 -0.004 0.000 0.873 330 E CB 0.339 30.032 29.700 -0.013 0.000 1.029 330 E HN 0.210 nan 8.360 nan 0.000 0.419 331 D N 5.411 125.815 120.400 0.006 0.000 2.487 331 D HA -0.024 4.616 4.640 0.000 0.000 0.243 331 D C -1.677 174.635 176.300 0.020 0.000 1.154 331 D CA -1.604 52.404 54.000 0.014 0.000 0.876 331 D CB 1.329 42.140 40.800 0.020 0.000 1.161 331 D HN 0.335 nan 8.370 nan 0.000 0.478 332 P HA -0.165 nan 4.420 nan 0.000 0.217 332 P C 1.193 178.525 177.300 0.053 0.000 1.151 332 P CA 1.424 64.538 63.100 0.024 0.000 0.849 332 P CB 0.218 31.925 31.700 0.012 0.000 0.787 333 R N -0.894 119.641 120.500 0.058 0.000 2.081 333 R HA -0.075 4.265 4.340 0.000 0.000 0.235 333 R C 2.089 178.452 176.300 0.104 0.000 1.131 333 R CA 1.236 57.391 56.100 0.092 0.000 0.960 333 R CB -1.142 29.206 30.300 0.080 0.000 0.856 333 R HN 0.130 nan 8.270 nan 0.000 0.436 334 V N 0.510 120.463 119.914 0.064 0.000 2.358 334 V HA -0.222 3.898 4.120 0.000 0.000 0.246 334 V C 2.120 178.246 176.094 0.053 0.000 1.047 334 V CA 2.160 64.484 62.300 0.041 0.000 1.035 334 V CB -0.592 31.236 31.823 0.009 0.000 0.658 334 V HN 0.404 nan 8.190 nan 0.000 0.452 335 T N -0.111 114.484 114.554 0.068 0.000 2.652 335 T HA -0.274 4.076 4.350 0.000 0.000 0.267 335 T C 2.039 176.890 174.700 0.251 0.000 1.039 335 T CA 1.956 64.129 62.100 0.121 0.000 1.153 335 T CB -0.315 68.590 68.868 0.062 0.000 0.863 335 T HN 0.377 nan 8.240 nan 0.000 0.428 336 R N 0.902 121.539 120.500 0.228 0.000 2.091 336 R HA -0.090 4.250 4.340 0.000 0.000 0.238 336 R C 2.573 179.161 176.300 0.481 0.000 1.136 336 R CA 1.509 57.828 56.100 0.365 0.000 0.959 336 R CB -0.442 30.026 30.300 0.279 0.000 0.856 336 R HN 0.405 nan 8.270 nan 0.000 0.437 337 A N 1.942 124.951 122.820 0.315 0.000 1.873 337 A HA -0.196 4.125 4.320 0.000 0.000 0.215 337 A C 2.001 179.653 177.584 0.112 0.000 1.186 337 A CA 1.728 53.852 52.037 0.144 0.000 0.616 337 A CB -0.458 18.515 19.000 -0.046 0.000 0.823 337 A HN 0.547 nan 8.150 nan 0.000 0.442 338 K N -1.974 118.477 120.400 0.085 0.000 2.147 338 K HA -0.160 4.160 4.320 0.000 0.000 0.205 338 K C 1.724 178.435 176.600 0.184 0.000 1.049 338 K CA 1.782 58.091 56.287 0.038 0.000 0.936 338 K CB -0.527 31.825 32.500 -0.246 0.000 0.722 338 K HN 0.448 nan 8.250 nan 0.000 0.446 339 Y N 0.087 120.516 120.300 0.214 0.000 2.337 339 Y HA -0.064 4.485 4.550 -0.002 0.000 0.293 339 Y C 2.118 178.116 175.900 0.163 0.000 1.123 339 Y CA 0.919 59.214 58.100 0.325 0.000 1.201 339 Y CB -0.177 38.505 38.460 0.369 0.000 1.011 339 Y HN 0.126 nan 8.280 nan 0.000 0.545 340 F N 0.456 120.350 119.950 -0.094 0.000 2.075 340 F HA -0.226 4.300 4.527 -0.002 0.000 0.297 340 F C 1.956 177.549 175.800 -0.345 0.000 1.113 340 F CA 1.397 58.951 58.000 -0.743 0.000 1.218 340 F CB -0.850 37.796 39.000 -0.590 0.000 0.984 340 F HN -0.051 nan 8.300 nan 0.000 0.472 341 I N 0.443 120.711 120.570 -0.504 0.000 2.208 341 I HA -0.323 3.847 4.170 0.000 0.000 0.245 341 I C 2.788 178.749 176.117 -0.261 0.000 1.097 341 I CA 1.671 62.659 61.300 -0.521 0.000 1.363 341 I CB -0.581 37.266 38.000 -0.254 0.000 1.051 341 I HN 0.186 nan 8.210 nan 0.000 0.413 342 R N 0.986 121.393 120.500 -0.155 0.000 2.081 342 R HA -0.203 4.137 4.340 0.000 0.000 0.235 342 R C 1.651 177.878 176.300 -0.123 0.000 1.131 342 R CA 2.051 58.048 56.100 -0.171 0.000 0.960 342 R CB -0.172 30.001 30.300 -0.213 0.000 0.856 342 R HN 0.305 nan 8.270 nan 0.000 0.436 343 D N 0.435 120.781 120.400 -0.090 0.000 2.224 343 D HA -0.111 4.529 4.640 0.000 0.000 0.205 343 D C 1.691 177.906 176.300 -0.141 0.000 0.965 343 D CA 0.759 54.737 54.000 -0.037 0.000 0.852 343 D CB -0.072 40.828 40.800 0.167 0.000 0.947 343 D HN 0.299 nan 8.370 nan 0.000 0.494 344 E N -0.311 119.697 120.200 -0.320 0.000 2.106 344 E HA -0.111 4.240 4.350 0.000 0.000 0.192 344 E C 1.873 178.244 176.600 -0.381 0.000 0.984 344 E CA 0.564 56.728 56.400 -0.394 0.000 0.806 344 E CB -0.181 29.127 29.700 -0.654 0.000 0.750 344 E HN 0.373 nan 8.360 nan 0.000 0.458 345 F N 0.633 120.340 119.950 -0.406 0.000 2.234 345 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 345 F C 2.343 177.868 175.800 -0.457 0.000 1.089 345 F CA 0.552 58.224 58.000 -0.547 0.000 1.343 345 F CB -0.200 38.324 39.000 -0.794 0.000 1.040 345 F HN -0.071 nan 8.300 nan 0.000 0.498 346 L N -0.359 120.762 121.223 -0.170 0.000 2.141 346 L HA -0.161 4.179 4.340 0.000 0.000 0.209 346 L C 2.534 179.322 176.870 -0.138 0.000 1.094 346 L CA 1.003 55.737 54.840 -0.178 0.000 0.763 346 L CB -0.542 41.440 42.059 -0.128 0.000 0.908 346 L HN 0.065 nan 8.230 nan 0.000 0.437 347 R N 0.594 121.034 120.500 -0.100 0.000 2.200 347 R HA -0.157 4.183 4.340 0.000 0.000 0.234 347 R C 2.045 178.311 176.300 -0.055 0.000 1.127 347 R CA 1.213 57.279 56.100 -0.056 0.000 0.989 347 R CB -0.053 30.223 30.300 -0.040 0.000 0.869 347 R HN 0.378 nan 8.270 nan 0.000 0.459 348 I N -0.214 120.304 120.570 -0.086 0.000 2.429 348 I HA -0.170 4.000 4.170 0.000 0.000 0.247 348 I C 2.252 178.271 176.117 -0.163 0.000 1.099 348 I CA 0.952 62.227 61.300 -0.042 0.000 1.422 348 I CB -0.186 37.839 38.000 0.041 0.000 1.112 348 I HN 0.222 nan 8.210 nan 0.000 0.430 349 S N -0.152 115.272 115.700 -0.459 0.000 2.442 349 S HA -0.148 4.322 4.470 0.000 0.000 0.236 349 S C 1.840 176.279 174.600 -0.269 0.000 1.007 349 S CA 1.647 59.188 58.200 -1.099 0.000 0.965 349 S CB -0.813 61.633 63.200 -1.257 0.000 0.773 349 S HN 0.350 nan 8.310 nan 0.000 0.504 350 T N 2.334 116.825 114.554 -0.106 0.000 2.896 350 T HA 0.240 4.591 4.350 0.000 0.000 0.263 350 T C 2.261 177.020 174.700 0.099 0.000 1.050 350 T CA 0.999 63.111 62.100 0.020 0.000 1.140 350 T CB -0.716 68.152 68.868 0.000 0.000 0.877 350 T HN 0.608 nan 8.240 nan 0.000 0.457 351 A N 1.782 124.664 122.820 0.103 0.000 1.948 351 A HA -0.006 4.314 4.320 0.000 0.000 0.220 351 A C 1.623 179.299 177.584 0.153 0.000 1.177 351 A CA 1.680 53.787 52.037 0.117 0.000 0.636 351 A CB -0.410 18.652 19.000 0.103 0.000 0.815 351 A HN 0.611 nan 8.150 nan 0.000 0.449 352 S N -5.584 110.278 115.700 0.270 0.000 2.732 352 S HA 0.706 5.176 4.470 0.000 0.000 0.293 352 S C 0.633 175.384 174.600 0.252 0.000 1.159 352 S CA 0.241 58.561 58.200 0.199 0.000 0.847 352 S CB 1.349 64.614 63.200 0.108 0.000 1.169 352 S HN 1.902 nan 8.310 nan 0.000 0.501 353 G N 0.278 109.113 108.800 0.059 0.000 2.792 353 G HA2 -0.100 3.860 3.960 0.000 0.000 0.201 353 G HA3 -0.100 3.860 3.960 0.000 0.000 0.201 353 G C -0.407 174.477 174.900 -0.027 0.000 1.322 353 G CA 0.303 45.424 45.100 0.035 0.000 0.910 353 G HN 1.348 nan 8.290 nan 0.000 0.535 354 D N 0.200 120.610 120.400 0.017 0.000 2.723 354 D HA 0.046 4.686 4.640 0.000 0.000 0.236 354 D C 1.842 178.115 176.300 -0.045 0.000 1.138 354 D CA 2.941 56.938 54.000 -0.005 0.000 0.676 354 D CB -1.612 39.177 40.800 -0.018 0.000 1.069 354 D HN 2.247 nan 8.370 nan 0.000 0.430 355 G N -0.198 108.530 108.800 -0.120 0.000 2.253 355 G HA2 -0.449 3.511 3.960 0.000 0.000 0.251 355 G HA3 -0.449 3.511 3.960 0.000 0.000 0.251 355 G C 0.964 175.706 174.900 -0.263 0.000 0.998 355 G CA 0.461 45.441 45.100 -0.200 0.000 0.621 355 G HN 0.544 nan 8.290 nan 0.000 0.524 356 R N 0.709 121.091 120.500 -0.196 0.000 2.328 356 R HA 0.332 4.673 4.340 0.000 0.000 0.200 356 R C 0.773 176.977 176.300 -0.161 0.000 0.983 356 R CA 0.943 56.932 56.100 -0.184 0.000 1.062 356 R CB -0.449 29.712 30.300 -0.231 0.000 0.956 356 R HN 0.962 nan 8.270 nan 0.000 0.479 357 H N -4.360 114.435 119.070 -0.459 0.000 2.929 357 H HA 0.194 4.751 4.556 0.001 0.000 0.268 357 H C -1.756 173.332 175.328 -0.400 0.000 1.333 357 H CA -1.265 54.585 56.048 -0.330 0.000 1.422 357 H CB 0.191 29.799 29.762 -0.256 0.000 1.897 357 H HN -0.131 nan 8.280 nan 0.000 0.491 358 Y N 0.241 120.631 120.300 0.151 0.000 2.662 358 Y HA 0.620 5.171 4.550 0.001 0.000 0.335 358 Y C -0.364 175.499 175.900 -0.060 0.000 1.066 358 Y CA -1.053 57.050 58.100 0.005 0.000 1.116 358 Y CB 2.048 40.353 38.460 -0.258 0.000 1.308 358 Y HN 0.864 nan 8.280 nan 0.000 0.502 359 C N 1.742 120.947 119.300 -0.159 0.000 2.340 359 C HA 0.629 5.090 4.460 0.000 0.000 0.323 359 C C -1.577 173.205 174.990 -0.347 0.000 1.260 359 C CA -0.842 58.053 59.018 -0.205 0.000 1.464 359 C CB -1.491 26.033 27.740 -0.361 0.000 2.156 359 C HN 0.647 nan 8.230 nan 0.000 0.476 360 Y N 6.175 126.490 120.300 0.025 0.000 2.587 360 Y HA 0.397 4.947 4.550 -0.001 0.000 0.328 360 Y C -2.080 173.755 175.900 -0.108 0.000 0.980 360 Y CA -2.666 55.411 58.100 -0.039 0.000 1.272 360 Y CB 0.410 38.901 38.460 0.051 0.000 1.094 360 Y HN 0.554 nan 8.280 nan 0.000 0.503 361 P HA 0.227 nan 4.420 nan 0.000 0.274 361 P C -1.034 175.947 177.300 -0.532 0.000 1.231 361 P CA -0.099 62.814 63.100 -0.311 0.000 0.790 361 P CB 0.672 32.122 31.700 -0.417 0.000 0.951 362 H N 0.029 118.938 119.070 -0.270 0.000 3.026 362 H HA 0.372 4.927 4.556 -0.001 0.000 0.352 362 H C -0.998 174.096 175.328 -0.391 0.000 1.090 362 H CA -0.353 55.538 56.048 -0.261 0.000 1.268 362 H CB 0.526 30.234 29.762 -0.090 0.000 1.816 362 H HN 0.220 nan 8.280 nan 0.000 0.518 363 F N 2.095 122.011 119.950 -0.056 0.000 2.438 363 F HA 0.421 4.954 4.527 0.010 0.000 0.356 363 F C 0.563 176.285 175.800 -0.129 0.000 1.099 363 F CA 0.114 58.045 58.000 -0.115 0.000 1.185 363 F CB 1.133 40.054 39.000 -0.132 0.000 1.115 363 F HN 0.345 nan 8.300 nan 0.000 0.526 364 T N 2.075 116.636 114.554 0.012 0.000 2.909 364 T HA 0.374 4.724 4.350 0.000 0.000 0.299 364 T C -1.499 173.160 174.700 -0.068 0.000 1.073 364 T CA -0.701 61.331 62.100 -0.114 0.000 0.999 364 T CB 1.774 70.444 68.868 -0.331 0.000 1.098 364 T HN 0.700 nan 8.240 nan 0.000 0.477 365 C N 2.740 121.987 119.300 -0.088 0.000 2.653 365 C HA 0.707 5.168 4.460 0.000 0.000 0.291 365 C C 1.771 176.710 174.990 -0.086 0.000 1.064 365 C CA -0.332 58.647 59.018 -0.066 0.000 1.469 365 C CB -1.535 26.174 27.740 -0.051 0.000 1.861 365 C HN 1.085 nan 8.230 nan 0.000 0.434 366 A N 3.140 125.915 122.820 -0.076 0.000 2.032 366 A HA -0.125 4.195 4.320 0.000 0.000 0.221 366 A C 1.885 179.417 177.584 -0.087 0.000 1.165 366 A CA 2.461 54.454 52.037 -0.074 0.000 0.645 366 A CB -0.465 18.514 19.000 -0.035 0.000 0.807 366 A HN 1.741 nan 8.150 nan 0.000 0.453 367 V N -2.458 117.400 119.914 -0.094 0.000 3.510 367 V HA 0.117 4.237 4.120 0.000 0.000 0.270 367 V C 0.265 176.293 176.094 -0.110 0.000 1.201 367 V CA 0.975 63.204 62.300 -0.119 0.000 1.166 367 V CB -0.680 31.048 31.823 -0.158 0.000 0.825 367 V HN 0.400 nan 8.190 nan 0.000 0.484 368 D N 0.490 120.834 120.400 -0.094 0.000 2.472 368 D HA 0.297 4.937 4.640 0.000 0.000 0.234 368 D C 1.240 177.487 176.300 -0.088 0.000 1.088 368 D CA 0.042 53.993 54.000 -0.081 0.000 0.882 368 D CB 1.462 42.222 40.800 -0.066 0.000 1.037 368 D HN 0.178 nan 8.370 nan 0.000 0.520 369 T N 2.442 116.941 114.554 -0.091 0.000 2.897 369 T HA -0.166 4.184 4.350 0.000 0.000 0.271 369 T C 1.416 176.063 174.700 -0.089 0.000 1.084 369 T CA 1.157 63.194 62.100 -0.105 0.000 1.123 369 T CB 0.080 68.882 68.868 -0.109 0.000 0.865 369 T HN 0.514 nan 8.240 nan 0.000 0.496 370 E N 1.342 121.501 120.200 -0.067 0.000 2.015 370 E HA -0.131 4.219 4.350 0.000 0.000 0.191 370 E C 2.293 178.864 176.600 -0.048 0.000 0.991 370 E CA 1.163 57.534 56.400 -0.049 0.000 0.802 370 E CB -0.261 29.417 29.700 -0.036 0.000 0.759 370 E HN 0.467 nan 8.360 nan 0.000 0.447 371 N N 0.763 119.429 118.700 -0.056 0.000 2.104 371 N HA -0.163 4.578 4.740 0.000 0.000 0.190 371 N C 1.772 177.227 175.510 -0.090 0.000 1.024 371 N CA 1.075 54.087 53.050 -0.064 0.000 0.853 371 N CB 0.030 38.474 38.487 -0.071 0.000 1.008 371 N HN 0.022 nan 8.380 nan 0.000 0.424 372 I N 0.913 121.420 120.570 -0.105 0.000 2.252 372 I HA -0.180 3.990 4.170 0.000 0.000 0.245 372 I C 2.444 178.537 176.117 -0.041 0.000 1.102 372 I CA 0.993 62.225 61.300 -0.113 0.000 1.385 372 I CB -1.246 36.676 38.000 -0.130 0.000 1.064 372 I HN 0.382 nan 8.210 nan 0.000 0.414 373 R N 1.222 121.698 120.500 -0.041 0.000 2.091 373 R HA -0.212 4.129 4.340 0.000 0.000 0.238 373 R C 2.494 178.835 176.300 0.069 0.000 1.136 373 R CA 1.666 57.777 56.100 0.018 0.000 0.959 373 R CB -0.226 30.062 30.300 -0.021 0.000 0.856 373 R HN 0.260 nan 8.270 nan 0.000 0.437 374 R N 0.609 121.120 120.500 0.018 0.000 2.070 374 R HA -0.119 4.221 4.340 0.000 0.000 0.232 374 R C 2.371 178.670 176.300 -0.000 0.000 1.138 374 R CA 2.067 58.176 56.100 0.016 0.000 0.936 374 R CB -0.539 29.763 30.300 0.004 0.000 0.839 374 R HN 0.284 nan 8.270 nan 0.000 0.429 375 V N -0.656 119.223 119.914 -0.059 0.000 2.407 375 V HA -0.163 3.957 4.120 0.000 0.000 0.248 375 V C 2.022 178.025 176.094 -0.151 0.000 1.055 375 V CA 1.827 64.021 62.300 -0.177 0.000 1.049 375 V CB -0.924 30.670 31.823 -0.382 0.000 0.662 375 V HN 0.368 nan 8.190 nan 0.000 0.455 376 F N 2.271 122.141 119.950 -0.132 0.000 2.234 376 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 376 F C 2.038 177.824 175.800 -0.023 0.000 1.087 376 F CA 2.054 60.029 58.000 -0.042 0.000 1.340 376 F CB -0.615 38.386 39.000 0.002 0.000 1.031 376 F HN 0.249 nan 8.300 nan 0.000 0.500 377 N N -0.360 118.329 118.700 -0.018 0.000 2.244 377 N HA -0.212 4.529 4.740 0.000 0.000 0.183 377 N C 1.583 177.028 175.510 -0.109 0.000 1.016 377 N CA 0.936 53.950 53.050 -0.060 0.000 0.866 377 N CB -0.222 38.289 38.487 0.040 0.000 0.980 377 N HN 0.284 nan 8.380 nan 0.000 0.430 378 D N 0.452 120.800 120.400 -0.086 0.000 2.183 378 D HA -0.049 4.591 4.640 0.000 0.000 0.203 378 D C 1.678 177.924 176.300 -0.091 0.000 0.969 378 D CA 0.609 54.593 54.000 -0.026 0.000 0.842 378 D CB 0.048 40.900 40.800 0.086 0.000 0.957 378 D HN 0.259 nan 8.370 nan 0.000 0.484 379 C N 0.605 119.764 119.300 -0.235 0.000 2.457 379 C HA 0.060 4.520 4.460 0.000 0.000 0.278 379 C C 2.651 177.456 174.990 -0.308 0.000 1.309 379 C CA 0.052 58.911 59.018 -0.265 0.000 1.735 379 C CB -0.731 26.828 27.740 -0.302 0.000 1.992 379 C HN 0.374 nan 8.230 nan 0.000 0.493 380 R N 0.858 121.111 120.500 -0.412 0.000 2.105 380 R HA -0.175 4.165 4.340 0.000 0.000 0.239 380 R C 1.744 177.979 176.300 -0.109 0.000 1.135 380 R CA 2.041 57.998 56.100 -0.238 0.000 0.967 380 R CB -0.572 29.608 30.300 -0.201 0.000 0.861 380 R HN 0.613 nan 8.270 nan 0.000 0.442 381 D N 0.633 120.971 120.400 -0.104 0.000 2.123 381 D HA -0.082 4.558 4.640 0.000 0.000 0.200 381 D C 1.852 178.097 176.300 -0.091 0.000 0.976 381 D CA 0.852 54.815 54.000 -0.061 0.000 0.831 381 D CB 0.060 40.840 40.800 -0.034 0.000 0.974 381 D HN 0.116 nan 8.370 nan 0.000 0.469 382 I N 0.574 121.053 120.570 -0.153 0.000 2.226 382 I HA -0.227 3.944 4.170 0.000 0.000 0.245 382 I C 2.004 177.985 176.117 -0.227 0.000 1.100 382 I CA 0.485 61.629 61.300 -0.260 0.000 1.374 382 I CB -0.220 37.492 38.000 -0.481 0.000 1.057 382 I HN 0.184 nan 8.210 nan 0.000 0.413 383 I N 0.387 120.834 120.570 -0.206 0.000 2.179 383 I HA -0.247 3.923 4.170 0.000 0.000 0.242 383 I C 2.593 178.624 176.117 -0.144 0.000 1.088 383 I CA 1.576 62.739 61.300 -0.229 0.000 1.357 383 I CB -1.374 36.403 38.000 -0.371 0.000 1.051 383 I HN 0.364 nan 8.210 nan 0.000 0.409 384 Q N 0.860 120.617 119.800 -0.072 0.000 2.083 384 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 384 Q C 2.228 178.303 176.000 0.125 0.000 0.969 384 Q CA 1.213 57.042 55.803 0.043 0.000 0.838 384 Q CB -0.485 28.285 28.738 0.053 0.000 0.900 384 Q HN 0.659 nan 8.270 nan 0.000 0.436 385 R N -0.750 119.771 120.500 0.036 0.000 2.276 385 R HA 0.081 4.422 4.340 0.000 0.000 0.203 385 R C 1.294 177.520 176.300 -0.123 0.000 1.017 385 R CA 0.667 56.767 56.100 0.000 0.000 1.010 385 R CB 0.051 30.338 30.300 -0.021 0.000 0.900 385 R HN 0.047 nan 8.270 nan 0.000 0.469 386 M N 0.628 120.185 119.600 -0.071 0.000 2.333 386 M HA 0.144 4.625 4.480 0.000 0.000 0.257 386 M C -0.456 175.838 176.300 -0.009 0.000 1.078 386 M CA 0.045 55.293 55.300 -0.087 0.000 1.005 386 M CB -0.418 32.188 32.600 0.009 0.000 1.444 386 M HN 0.153 nan 8.290 nan 0.000 0.496 387 H N -0.339 118.738 119.070 0.012 0.000 2.770 387 H HA -0.127 4.429 4.556 0.000 0.000 0.309 387 H C -0.010 175.336 175.328 0.030 0.000 1.206 387 H CA 0.289 56.351 56.048 0.024 0.000 1.147 387 H CB -2.570 27.211 29.762 0.031 0.000 1.422 387 H HN 0.322 nan 8.280 nan 0.000 0.420 388 L N 0.000 121.290 121.223 0.111 0.000 2.949 388 L HA 0.000 4.340 4.340 0.000 0.000 0.249 388 L CA 0.000 54.879 54.840 0.066 0.000 0.813 388 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502