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 1y21_1_A DATA FIRST_RESID 3 DATA SEQUENCE PPAQLSVHTV SWNSGHERAP TNLEELLGLN SGETPDVIAV AVQGFGFQTD DATA SEQUENCE KPQQGPACVK NFQSLLTSKG YTKLKNTITE TMGLTVYCLE KHLDQNTLKN DATA SEQUENCE ETIIVTVDDQ KKSGGIVTSF TIYNKRFSFT TSRMSDEDVT STNTKYAYDT DATA SEQUENCE RLDYSKKDDP SDFLFWIGDL NVRVETNATH AKSLVDQNNI DGLMAFDQLK DATA SEQUENCE KAKEQKLFDG WTEPQVTFKP TYKFKPNTDE YDLSATPSWT DRALYKSGTG DATA SEQUENCE KTIQPLSYNS LTNYKQTEHR PVLAKFRVTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.097 177.300 -0.339 0.000 1.155 3 P CA 0.000 62.921 63.100 -0.298 0.000 0.800 3 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 4 P HA 0.234 nan 4.420 nan 0.000 0.267 4 P C 0.645 177.828 177.300 -0.196 0.000 1.200 4 P CA -0.247 62.690 63.100 -0.271 0.000 0.772 4 P CB 0.940 32.477 31.700 -0.270 0.000 0.855 5 A N 2.252 125.011 122.820 -0.101 0.000 1.970 5 A HA -0.064 4.244 4.320 -0.020 0.000 0.216 5 A C 1.036 178.595 177.584 -0.042 0.000 1.170 5 A CA 1.121 53.124 52.037 -0.056 0.000 0.645 5 A CB -0.243 18.740 19.000 -0.028 0.000 0.816 5 A HN 0.740 nan 8.150 nan 0.000 0.447 6 Q N -1.389 118.381 119.800 -0.050 0.000 2.433 6 Q HA 0.775 5.103 4.340 -0.020 0.000 0.279 6 Q C -1.588 174.386 176.000 -0.043 0.000 1.105 6 Q CA -0.549 55.233 55.803 -0.035 0.000 0.815 6 Q CB 2.319 31.051 28.738 -0.009 0.000 1.403 6 Q HN 0.334 nan 8.270 nan 0.000 0.435 7 L N 0.492 121.698 121.223 -0.028 0.000 2.393 7 L HA 0.597 4.925 4.340 -0.020 0.000 0.260 7 L C -0.680 176.226 176.870 0.060 0.000 1.002 7 L CA -0.842 54.004 54.840 0.010 0.000 0.818 7 L CB 2.493 44.568 42.059 0.028 0.000 1.369 7 L HN 0.738 nan 8.230 nan 0.000 0.412 8 S N 0.530 116.288 115.700 0.097 0.000 2.578 8 S HA 0.877 5.335 4.470 -0.020 0.000 0.301 8 S C -0.793 173.911 174.600 0.173 0.000 1.091 8 S CA -0.728 57.557 58.200 0.141 0.000 1.032 8 S CB 2.245 65.522 63.200 0.128 0.000 1.064 8 S HN 0.265 nan 8.310 nan 0.000 0.508 9 V N 2.350 122.415 119.914 0.251 0.000 2.686 9 V HA 0.454 4.562 4.120 -0.020 0.000 0.306 9 V C -0.934 175.398 176.094 0.396 0.000 1.065 9 V CA -0.630 61.816 62.300 0.243 0.000 0.894 9 V CB 1.725 33.622 31.823 0.123 0.000 1.004 9 V HN 1.033 nan 8.190 nan 0.000 0.424 10 H N 2.128 121.255 119.070 0.095 0.000 2.469 10 H HA 0.675 5.215 4.556 -0.027 0.000 0.342 10 H C -0.297 175.081 175.328 0.083 0.000 1.115 10 H CA -0.558 55.535 56.048 0.075 0.000 1.204 10 H CB 2.297 32.071 29.762 0.020 0.000 1.492 10 H HN 0.741 nan 8.280 nan 0.000 0.499 11 T N 0.236 114.934 114.554 0.241 0.000 2.887 11 T HA 0.543 4.881 4.350 -0.020 0.000 0.288 11 T C -0.801 173.998 174.700 0.166 0.000 1.021 11 T CA -0.873 61.358 62.100 0.218 0.000 1.000 11 T CB 1.850 70.922 68.868 0.341 0.000 1.034 11 T HN 0.316 nan 8.240 nan 0.000 0.467 12 V N 1.940 121.935 119.914 0.135 0.000 2.841 12 V HA 0.856 4.964 4.120 -0.020 0.000 0.310 12 V C -0.891 175.283 176.094 0.133 0.000 1.090 12 V CA -0.174 62.187 62.300 0.101 0.000 0.930 12 V CB 2.187 34.029 31.823 0.033 0.000 1.014 12 V HN 1.486 nan 8.190 nan 0.000 0.425 13 S N 5.538 121.327 115.700 0.149 0.000 2.549 13 S HA 0.814 5.272 4.470 -0.020 0.000 0.280 13 S C -1.752 172.995 174.600 0.243 0.000 1.109 13 S CA -0.607 57.707 58.200 0.190 0.000 0.905 13 S CB 2.103 65.432 63.200 0.214 0.000 1.081 13 S HN 1.086 nan 8.310 nan 0.000 0.477 14 W N 3.424 124.734 121.300 0.018 0.000 2.934 14 W HA 0.421 5.070 4.660 -0.018 0.000 0.333 14 W C -1.105 175.395 176.519 -0.033 0.000 1.035 14 W CA -1.290 56.056 57.345 0.001 0.000 1.256 14 W CB 1.412 30.858 29.460 -0.022 0.000 1.306 14 W HN 0.844 nan 8.180 nan 0.000 0.430 15 N N 2.898 121.700 118.700 0.171 0.000 2.671 15 N HA -0.004 4.724 4.740 -0.020 0.000 0.274 15 N C 0.797 176.057 175.510 -0.416 0.000 1.188 15 N CA 0.670 53.574 53.050 -0.243 0.000 1.065 15 N CB 0.542 38.716 38.487 -0.521 0.000 1.415 15 N HN 0.292 nan 8.380 nan 0.000 0.511 16 S N 0.707 116.112 115.700 -0.492 0.000 2.548 16 S HA 0.250 4.708 4.470 -0.020 0.000 0.215 16 S C 1.398 175.774 174.600 -0.373 0.000 0.976 16 S CA 0.166 57.905 58.200 -0.768 0.000 0.908 16 S CB -0.037 62.526 63.200 -1.062 0.000 0.781 16 S HN 0.639 nan 8.310 nan 0.000 0.519 17 G N 2.760 111.380 108.800 -0.301 0.000 2.675 17 G HA2 -0.355 3.593 3.960 -0.020 0.000 0.312 17 G HA3 -0.355 3.593 3.960 -0.020 0.000 0.312 17 G C 0.493 175.311 174.900 -0.136 0.000 1.186 17 G CA 0.645 45.590 45.100 -0.259 0.000 0.965 17 G HN 0.560 nan 8.290 nan 0.000 0.548 18 H N 2.293 121.406 119.070 0.071 0.000 2.705 18 H HA 0.311 4.854 4.556 -0.021 0.000 0.269 18 H C 0.834 176.173 175.328 0.017 0.000 0.998 18 H CA 0.640 56.721 56.048 0.056 0.000 1.193 18 H CB 0.246 30.051 29.762 0.071 0.000 1.485 18 H HN 0.460 nan 8.280 nan 0.000 0.521 19 E N 2.040 122.267 120.200 0.046 0.000 2.415 19 E HA 0.086 4.424 4.350 -0.020 0.000 0.262 19 E C 0.607 177.182 176.600 -0.042 0.000 1.038 19 E CA 0.058 56.444 56.400 -0.024 0.000 0.921 19 E CB 1.229 30.844 29.700 -0.141 0.000 0.950 19 E HN 0.355 nan 8.360 nan 0.000 0.438 20 R N 0.526 121.034 120.500 0.013 0.000 2.598 20 R HA 0.586 4.914 4.340 -0.020 0.000 0.279 20 R C -0.128 176.212 176.300 0.068 0.000 0.984 20 R CA -1.005 55.124 56.100 0.049 0.000 0.999 20 R CB 1.005 31.347 30.300 0.070 0.000 1.114 20 R HN 0.509 nan 8.270 nan 0.000 0.493 21 A N 4.212 127.096 122.820 0.107 0.000 2.573 21 A HA 0.087 4.395 4.320 -0.020 0.000 0.250 21 A C -1.607 176.079 177.584 0.171 0.000 1.049 21 A CA -0.658 51.486 52.037 0.178 0.000 0.767 21 A CB -0.723 18.402 19.000 0.208 0.000 0.965 21 A HN 0.473 nan 8.150 nan 0.000 0.514 22 P HA 0.108 nan 4.420 nan 0.000 0.274 22 P C 1.119 178.503 177.300 0.140 0.000 1.260 22 P CA 0.236 63.499 63.100 0.271 0.000 0.793 22 P CB 0.421 32.435 31.700 0.525 0.000 1.048 23 T N -2.107 112.506 114.554 0.098 0.000 2.904 23 T HA -0.093 4.245 4.350 -0.020 0.000 0.267 23 T C 0.917 175.618 174.700 0.002 0.000 1.059 23 T CA 0.757 62.871 62.100 0.023 0.000 1.137 23 T CB -0.727 68.147 68.868 0.010 0.000 0.879 23 T HN 0.251 nan 8.240 nan 0.000 0.467 24 N N 1.505 120.242 118.700 0.061 0.000 3.034 24 N HA 0.235 4.963 4.740 -0.020 0.000 0.265 24 N C 0.894 176.455 175.510 0.085 0.000 1.166 24 N CA -0.196 52.884 53.050 0.050 0.000 1.081 24 N CB -0.078 38.426 38.487 0.029 0.000 1.378 24 N HN 0.451 nan 8.380 nan 0.000 0.520 25 L N 0.731 121.920 121.223 -0.058 0.000 2.217 25 L HA -0.036 4.292 4.340 -0.020 0.000 0.211 25 L C 1.872 178.691 176.870 -0.085 0.000 1.107 25 L CA 0.813 55.561 54.840 -0.152 0.000 0.783 25 L CB 0.004 41.806 42.059 -0.428 0.000 0.919 25 L HN 0.434 nan 8.230 nan 0.000 0.442 26 E N 0.209 120.374 120.200 -0.057 0.000 2.077 26 E HA -0.278 4.060 4.350 -0.020 0.000 0.193 26 E C 1.950 178.555 176.600 0.008 0.000 0.989 26 E CA 1.276 57.657 56.400 -0.032 0.000 0.800 26 E CB 0.018 29.702 29.700 -0.028 0.000 0.746 26 E HN 0.509 nan 8.360 nan 0.000 0.452 27 E N 0.990 121.215 120.200 0.041 0.000 2.051 27 E HA -0.207 4.131 4.350 -0.020 0.000 0.192 27 E C 2.232 178.868 176.600 0.060 0.000 0.991 27 E CA 0.608 57.051 56.400 0.071 0.000 0.799 27 E CB -0.038 29.733 29.700 0.117 0.000 0.748 27 E HN 0.080 nan 8.360 nan 0.000 0.449 28 L N 0.776 122.020 121.223 0.036 0.000 2.081 28 L HA -0.167 4.161 4.340 -0.020 0.000 0.212 28 L C 1.944 178.775 176.870 -0.065 0.000 1.080 28 L CA 1.656 56.401 54.840 -0.157 0.000 0.754 28 L CB -0.131 41.785 42.059 -0.239 0.000 0.893 28 L HN 0.255 nan 8.230 nan 0.000 0.433 29 L N -1.093 120.130 121.223 -0.000 0.000 2.607 29 L HA 0.326 4.654 4.340 -0.020 0.000 0.228 29 L C 1.290 178.253 176.870 0.156 0.000 1.123 29 L CA 0.366 55.237 54.840 0.053 0.000 0.890 29 L CB -0.625 41.437 42.059 0.005 0.000 1.103 29 L HN 0.441 nan 8.230 nan 0.000 0.468 30 G N 1.172 110.027 108.800 0.092 0.000 2.225 30 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.264 30 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.264 30 G C 0.456 175.484 174.900 0.213 0.000 1.060 30 G CA 0.250 45.421 45.100 0.118 0.000 0.833 30 G HN 0.383 nan 8.290 nan 0.000 0.498 31 L N -0.666 120.619 121.223 0.102 0.000 2.693 31 L HA 0.183 4.511 4.340 -0.020 0.000 0.235 31 L C 2.095 178.987 176.870 0.036 0.000 1.127 31 L CA 0.678 55.555 54.840 0.061 0.000 0.914 31 L CB -0.136 41.930 42.059 0.012 0.000 1.193 31 L HN 0.474 nan 8.230 nan 0.000 0.502 32 N N -0.826 117.892 118.700 0.030 0.000 2.515 32 N HA -0.132 4.596 4.740 -0.020 0.000 0.185 32 N C 1.359 176.877 175.510 0.012 0.000 1.109 32 N CA 0.811 53.868 53.050 0.012 0.000 0.903 32 N CB 0.080 38.569 38.487 0.003 0.000 0.969 32 N HN 0.192 nan 8.380 nan 0.000 0.450 33 S N -1.911 113.803 115.700 0.025 0.000 2.568 33 S HA 0.427 4.885 4.470 -0.020 0.000 0.232 33 S C 1.301 175.916 174.600 0.025 0.000 0.975 33 S CA -0.177 58.036 58.200 0.021 0.000 0.949 33 S CB 0.211 63.425 63.200 0.023 0.000 0.829 33 S HN 0.509 nan 8.310 nan 0.000 0.479 34 G N 0.907 109.722 108.800 0.026 0.000 2.141 34 G HA2 -0.226 3.722 3.960 -0.020 0.000 0.231 34 G HA3 -0.226 3.722 3.960 -0.020 0.000 0.231 34 G C -0.307 174.610 174.900 0.029 0.000 0.984 34 G CA -0.133 44.979 45.100 0.021 0.000 0.660 34 G HN 0.595 nan 8.290 nan 0.000 0.525 35 E N 0.814 121.043 120.200 0.048 0.000 2.366 35 E HA 0.479 4.817 4.350 -0.020 0.000 0.266 35 E C 0.502 177.111 176.600 0.015 0.000 1.051 35 E CA 0.623 57.052 56.400 0.050 0.000 0.884 35 E CB 0.570 30.342 29.700 0.120 0.000 1.006 35 E HN 0.370 nan 8.360 nan 0.000 0.417 36 T N 0.332 114.887 114.554 0.001 0.000 3.327 36 T HA 0.300 4.638 4.350 -0.020 0.000 0.373 36 T C -2.441 172.259 174.700 0.001 0.000 1.589 36 T CA -1.891 60.216 62.100 0.011 0.000 1.497 36 T CB 0.325 69.184 68.868 -0.014 0.000 1.032 36 T HN 0.180 nan 8.240 nan 0.000 0.640 37 P HA 0.272 nan 4.420 nan 0.000 0.272 37 P C 0.178 177.546 177.300 0.114 0.000 1.223 37 P CA -0.208 62.842 63.100 -0.083 0.000 0.784 37 P CB 1.144 32.566 31.700 -0.464 0.000 0.923 38 D N -0.152 120.331 120.400 0.138 0.000 2.183 38 D HA 0.002 4.630 4.640 -0.020 0.000 0.203 38 D C 0.484 176.933 176.300 0.249 0.000 0.969 38 D CA 1.342 55.481 54.000 0.232 0.000 0.842 38 D CB 0.314 41.258 40.800 0.240 0.000 0.957 38 D HN 0.122 nan 8.370 nan 0.000 0.484 39 V N 1.058 121.074 119.914 0.171 0.000 2.841 39 V HA 0.426 4.534 4.120 -0.020 0.000 0.310 39 V C -0.378 175.740 176.094 0.039 0.000 1.090 39 V CA -0.761 61.607 62.300 0.113 0.000 0.930 39 V CB 3.017 34.889 31.823 0.083 0.000 1.014 39 V HN -0.104 nan 8.190 nan 0.000 0.425 40 I N 2.738 123.278 120.570 -0.050 0.000 2.533 40 I HA 0.810 4.968 4.170 -0.020 0.000 0.290 40 I C -0.221 175.798 176.117 -0.164 0.000 1.056 40 I CA -0.659 60.589 61.300 -0.086 0.000 1.057 40 I CB 2.139 40.023 38.000 -0.195 0.000 1.240 40 I HN 0.732 nan 8.210 nan 0.000 0.423 41 A N 5.989 128.693 122.820 -0.194 0.000 2.371 41 A HA 0.857 5.165 4.320 -0.020 0.000 0.311 41 A C -1.147 176.394 177.584 -0.071 0.000 1.068 41 A CA -0.532 51.337 52.037 -0.280 0.000 0.744 41 A CB 1.749 20.427 19.000 -0.537 0.000 1.239 41 A HN 0.400 nan 8.150 nan 0.000 0.435 42 V N 1.614 121.473 119.914 -0.092 0.000 2.407 42 V HA 0.702 4.810 4.120 -0.020 0.000 0.291 42 V C 0.285 176.335 176.094 -0.074 0.000 1.018 42 V CA -0.286 61.981 62.300 -0.055 0.000 0.842 42 V CB 1.204 32.957 31.823 -0.117 0.000 0.996 42 V HN 1.256 nan 8.190 nan 0.000 0.426 43 A N 4.867 127.692 122.820 0.008 0.000 2.330 43 A HA 0.960 5.268 4.320 -0.020 0.000 0.327 43 A C -0.506 177.093 177.584 0.024 0.000 1.155 43 A CA -0.592 51.449 52.037 0.007 0.000 0.803 43 A CB 1.779 20.828 19.000 0.083 0.000 1.208 43 A HN 1.452 nan 8.150 nan 0.000 0.477 44 V N 0.038 119.924 119.914 -0.047 0.000 2.876 44 V HA 0.792 4.900 4.120 -0.020 0.000 0.312 44 V C -0.695 175.417 176.094 0.031 0.000 1.085 44 V CA -0.673 61.607 62.300 -0.033 0.000 0.945 44 V CB 1.504 33.223 31.823 -0.174 0.000 1.017 44 V HN 1.015 nan 8.190 nan 0.000 0.428 45 Q N 1.080 120.919 119.800 0.066 0.000 2.377 45 Q HA 0.812 5.140 4.340 -0.020 0.000 0.271 45 Q C -0.251 175.717 176.000 -0.053 0.000 1.077 45 Q CA 0.118 55.951 55.803 0.051 0.000 0.820 45 Q CB 2.328 31.017 28.738 -0.082 0.000 1.347 45 Q HN 1.419 nan 8.270 nan 0.000 0.444 46 G N 1.441 110.036 108.800 -0.343 0.000 2.474 46 G HA2 0.403 4.351 3.960 -0.020 0.000 0.234 46 G HA3 0.403 4.351 3.960 -0.020 0.000 0.234 46 G C -1.929 172.221 174.900 -1.250 0.000 1.204 46 G CA -0.669 43.901 45.100 -0.883 0.000 0.939 46 G HN 0.468 nan 8.290 nan 0.000 0.491 47 F N 0.157 119.722 119.950 -0.642 0.000 2.573 47 F HA 0.554 5.070 4.527 -0.020 0.000 0.316 47 F C 0.832 176.400 175.800 -0.387 0.000 1.148 47 F CA 0.324 58.112 58.000 -0.352 0.000 0.940 47 F CB 2.509 41.477 39.000 -0.053 0.000 1.214 47 F HN 1.438 nan 8.300 nan 0.000 0.448 48 G N 1.766 110.488 108.800 -0.131 0.000 2.221 48 G HA2 -0.349 3.599 3.960 -0.020 0.000 0.265 48 G HA3 -0.349 3.599 3.960 -0.020 0.000 0.265 48 G C 0.644 175.507 174.900 -0.062 0.000 1.041 48 G CA 0.526 45.579 45.100 -0.077 0.000 0.807 48 G HN 0.704 nan 8.290 nan 0.000 0.502 49 F N -0.524 119.452 119.950 0.043 0.000 2.102 49 F HA -0.128 4.387 4.527 -0.019 0.000 0.298 49 F C 2.908 178.713 175.800 0.009 0.000 1.105 49 F CA 1.946 59.954 58.000 0.014 0.000 1.239 49 F CB -0.238 38.754 39.000 -0.014 0.000 0.991 49 F HN 0.387 nan 8.300 nan 0.000 0.474 50 Q N 0.231 120.148 119.800 0.194 0.000 2.020 50 Q HA -0.200 4.128 4.340 -0.020 0.000 0.202 50 Q C 2.393 178.437 176.000 0.072 0.000 0.982 50 Q CA 2.506 58.374 55.803 0.110 0.000 0.838 50 Q CB -0.255 28.531 28.738 0.081 0.000 0.899 50 Q HN 0.487 nan 8.270 nan 0.000 0.423 51 T N -1.548 113.040 114.554 0.057 0.000 2.833 51 T HA -0.202 4.136 4.350 -0.020 0.000 0.269 51 T C 0.693 175.419 174.700 0.043 0.000 1.054 51 T CA 1.059 63.181 62.100 0.038 0.000 1.135 51 T CB -0.321 68.561 68.868 0.023 0.000 0.869 51 T HN 0.443 nan 8.240 nan 0.000 0.466 52 D N 0.895 121.334 120.400 0.065 0.000 2.803 52 D HA -0.160 4.468 4.640 -0.020 0.000 0.233 52 D C 0.649 176.973 176.300 0.040 0.000 1.182 52 D CA 0.742 54.784 54.000 0.071 0.000 0.726 52 D CB -1.272 39.571 40.800 0.071 0.000 0.987 52 D HN 0.665 nan 8.370 nan 0.000 0.412 53 K N 0.250 120.664 120.400 0.023 0.000 2.116 53 K HA 0.010 4.318 4.320 -0.020 0.000 0.203 53 K C -0.779 175.822 176.600 0.002 0.000 1.052 53 K CA 0.917 57.206 56.287 0.003 0.000 0.952 53 K CB 0.011 32.500 32.500 -0.018 0.000 0.729 53 K HN 0.301 nan 8.250 nan 0.000 0.446 54 P HA -0.003 nan 4.420 nan 0.000 0.241 54 P C -1.048 176.268 177.300 0.027 0.000 1.191 54 P CA 0.355 63.462 63.100 0.011 0.000 0.771 54 P CB 0.353 32.063 31.700 0.016 0.000 0.929 55 Q N -1.367 118.454 119.800 0.034 0.000 2.487 55 Q HA -0.212 4.116 4.340 -0.020 0.000 0.279 55 Q C 0.675 176.702 176.000 0.045 0.000 1.228 55 Q CA 0.079 55.904 55.803 0.036 0.000 0.873 55 Q CB -1.478 27.275 28.738 0.026 0.000 1.260 55 Q HN 0.265 nan 8.270 nan 0.000 0.471 56 Q N -1.254 118.582 119.800 0.061 0.000 2.389 56 Q HA 0.036 4.364 4.340 -0.020 0.000 0.204 56 Q C 1.953 177.993 176.000 0.067 0.000 0.944 56 Q CA 1.253 57.098 55.803 0.069 0.000 0.908 56 Q CB -0.023 28.769 28.738 0.089 0.000 1.002 56 Q HN 0.587 nan 8.270 nan 0.000 0.493 57 G N 2.402 111.239 108.800 0.061 0.000 2.628 57 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.217 57 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.217 57 G C -0.999 173.927 174.900 0.044 0.000 1.240 57 G CA 0.830 45.957 45.100 0.045 0.000 0.792 57 G HN 0.347 nan 8.290 nan 0.000 0.593 58 P HA -0.093 nan 4.420 nan 0.000 0.215 58 P C 2.227 179.556 177.300 0.049 0.000 1.157 58 P CA 2.234 65.356 63.100 0.038 0.000 0.874 58 P CB -0.269 31.449 31.700 0.030 0.000 0.790 59 A N -1.112 121.739 122.820 0.051 0.000 1.933 59 A HA -0.242 4.066 4.320 -0.020 0.000 0.218 59 A C 2.425 180.062 177.584 0.087 0.000 1.175 59 A CA 1.836 53.907 52.037 0.056 0.000 0.628 59 A CB -1.806 17.224 19.000 0.051 0.000 0.814 59 A HN 0.220 nan 8.150 nan 0.000 0.444 60 C N -1.274 118.095 119.300 0.115 0.000 2.393 60 C HA -0.110 4.338 4.460 -0.020 0.000 0.276 60 C C 2.747 177.887 174.990 0.249 0.000 1.215 60 C CA 1.232 60.374 59.018 0.208 0.000 1.743 60 C CB -1.354 26.471 27.740 0.142 0.000 2.044 60 C HN 0.478 nan 8.230 nan 0.000 0.464 61 V N 1.029 121.027 119.914 0.141 0.000 2.261 61 V HA -0.252 3.856 4.120 -0.020 0.000 0.246 61 V C 2.466 178.639 176.094 0.132 0.000 1.047 61 V CA 2.330 64.706 62.300 0.126 0.000 1.015 61 V CB -0.749 31.112 31.823 0.063 0.000 0.642 61 V HN 0.575 nan 8.190 nan 0.000 0.446 62 K N 0.447 120.900 120.400 0.088 0.000 2.032 62 K HA -0.231 4.077 4.320 -0.020 0.000 0.209 62 K C 1.901 178.528 176.600 0.046 0.000 1.048 62 K CA 2.334 58.656 56.287 0.057 0.000 0.927 62 K CB -0.277 32.246 32.500 0.037 0.000 0.712 62 K HN 0.645 nan 8.250 nan 0.000 0.441 63 N N -0.811 117.912 118.700 0.039 0.000 2.106 63 N HA -0.094 4.634 4.740 -0.020 0.000 0.188 63 N C 1.709 177.152 175.510 -0.112 0.000 1.029 63 N CA 1.185 54.204 53.050 -0.052 0.000 0.848 63 N CB -0.150 38.276 38.487 -0.101 0.000 1.007 63 N HN 0.056 nan 8.380 nan 0.000 0.423 64 F N 1.745 121.688 119.950 -0.011 0.000 2.113 64 F HA -0.105 4.419 4.527 -0.006 0.000 0.297 64 F C 2.717 178.482 175.800 -0.058 0.000 1.103 64 F CA 0.992 58.966 58.000 -0.045 0.000 1.248 64 F CB -0.094 38.920 39.000 0.025 0.000 0.999 64 F HN 0.010 nan 8.300 nan 0.000 0.475 65 Q N -0.103 119.807 119.800 0.184 0.000 2.050 65 Q HA -0.146 4.182 4.340 -0.020 0.000 0.202 65 Q C 2.393 178.423 176.000 0.049 0.000 0.980 65 Q CA 1.730 57.603 55.803 0.117 0.000 0.840 65 Q CB -0.812 27.988 28.738 0.103 0.000 0.898 65 Q HN 0.332 nan 8.270 nan 0.000 0.424 66 S N 1.550 117.264 115.700 0.024 0.000 2.359 66 S HA -0.169 4.289 4.470 -0.020 0.000 0.224 66 S C 1.969 176.557 174.600 -0.020 0.000 1.035 66 S CA 1.304 59.503 58.200 -0.002 0.000 1.018 66 S CB -0.371 62.820 63.200 -0.014 0.000 0.876 66 S HN 0.260 nan 8.310 nan 0.000 0.448 67 L N 1.430 122.621 121.223 -0.053 0.000 2.027 67 L HA 0.091 4.419 4.340 -0.020 0.000 0.206 67 L C 1.951 178.792 176.870 -0.047 0.000 1.074 67 L CA 1.636 56.432 54.840 -0.074 0.000 0.745 67 L CB -0.473 41.499 42.059 -0.144 0.000 0.898 67 L HN 0.267 nan 8.230 nan 0.000 0.433 68 L N -1.463 119.720 121.223 -0.068 0.000 2.179 68 L HA -0.088 4.240 4.340 -0.020 0.000 0.208 68 L C 2.308 179.241 176.870 0.106 0.000 1.096 68 L CA 1.145 55.959 54.840 -0.043 0.000 0.779 68 L CB -0.926 40.921 42.059 -0.354 0.000 0.922 68 L HN 0.231 nan 8.230 nan 0.000 0.443 69 T N -0.360 114.231 114.554 0.061 0.000 2.720 69 T HA -0.156 4.182 4.350 -0.020 0.000 0.268 69 T C 2.067 176.783 174.700 0.026 0.000 1.037 69 T CA 1.767 63.900 62.100 0.055 0.000 1.144 69 T CB -0.123 68.770 68.868 0.041 0.000 0.864 69 T HN 0.348 nan 8.240 nan 0.000 0.444 70 S N 1.270 116.980 115.700 0.017 0.000 2.419 70 S HA -0.044 4.414 4.470 -0.020 0.000 0.233 70 S C 1.807 176.404 174.600 -0.004 0.000 1.016 70 S CA 0.921 59.121 58.200 -0.000 0.000 0.974 70 S CB -0.177 63.020 63.200 -0.004 0.000 0.786 70 S HN 0.400 nan 8.310 nan 0.000 0.492 71 K N 0.526 120.945 120.400 0.032 0.000 2.444 71 K HA 0.250 4.558 4.320 -0.020 0.000 0.193 71 K C 1.161 177.673 176.600 -0.147 0.000 1.024 71 K CA 0.475 56.771 56.287 0.015 0.000 1.077 71 K CB 0.037 32.653 32.500 0.193 0.000 0.833 71 K HN 0.412 nan 8.250 nan 0.000 0.517 72 G N -0.136 108.588 108.800 -0.128 0.000 2.141 72 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.231 72 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.231 72 G C -0.502 174.204 174.900 -0.323 0.000 0.984 72 G CA -0.412 44.550 45.100 -0.229 0.000 0.660 72 G HN 0.217 nan 8.290 nan 0.000 0.525 73 Y N 0.803 121.062 120.300 -0.068 0.000 2.301 73 Y HA 0.591 5.125 4.550 -0.026 0.000 0.325 73 Y C 1.105 177.001 175.900 -0.006 0.000 1.203 73 Y CA 0.059 58.132 58.100 -0.045 0.000 1.255 73 Y CB 1.547 39.967 38.460 -0.066 0.000 1.232 73 Y HN 0.044 nan 8.280 nan 0.000 0.501 74 T N 3.580 118.225 114.554 0.151 0.000 2.794 74 T HA 0.199 4.537 4.350 -0.020 0.000 0.280 74 T C -0.514 174.253 174.700 0.113 0.000 0.987 74 T CA -1.069 61.085 62.100 0.090 0.000 0.993 74 T CB 0.646 69.506 68.868 -0.013 0.000 0.939 74 T HN 0.411 nan 8.240 nan 0.000 0.449 75 K N 4.299 124.750 120.400 0.086 0.000 2.338 75 K HA 0.223 4.531 4.320 -0.020 0.000 0.290 75 K C 0.885 177.348 176.600 -0.228 0.000 1.069 75 K CA -0.277 55.915 56.287 -0.158 0.000 0.941 75 K CB 0.135 32.535 32.500 -0.166 0.000 1.023 75 K HN 0.559 nan 8.250 nan 0.000 0.477 76 L N 2.603 123.631 121.223 -0.326 0.000 2.072 76 L HA -0.009 4.319 4.340 -0.020 0.000 0.205 76 L C 0.536 177.267 176.870 -0.232 0.000 1.079 76 L CA 0.819 55.488 54.840 -0.286 0.000 0.752 76 L CB -0.212 41.605 42.059 -0.403 0.000 0.906 76 L HN 0.566 nan 8.230 nan 0.000 0.436 77 K N -0.181 120.046 120.400 -0.290 0.000 2.583 77 K HA 0.259 4.567 4.320 -0.020 0.000 0.260 77 K C -1.523 174.903 176.600 -0.290 0.000 0.931 77 K CA -0.390 55.763 56.287 -0.223 0.000 0.849 77 K CB 1.216 33.628 32.500 -0.148 0.000 1.347 77 K HN -0.065 nan 8.250 nan 0.000 0.425 78 N N 2.284 120.844 118.700 -0.233 0.000 2.314 78 N HA 0.540 5.268 4.740 -0.020 0.000 0.294 78 N C -1.454 173.961 175.510 -0.160 0.000 1.029 78 N CA -0.273 52.637 53.050 -0.234 0.000 0.845 78 N CB 1.682 40.032 38.487 -0.229 0.000 1.321 78 N HN 0.550 nan 8.380 nan 0.000 0.481 79 T N 3.589 118.052 114.554 -0.153 0.000 2.921 79 T HA 0.465 4.803 4.350 -0.020 0.000 0.297 79 T C -0.257 174.380 174.700 -0.105 0.000 1.013 79 T CA -0.535 61.502 62.100 -0.104 0.000 0.990 79 T CB 0.890 69.707 68.868 -0.085 0.000 1.023 79 T HN 0.525 nan 8.240 nan 0.000 0.447 80 I N 0.495 121.026 120.570 -0.065 0.000 2.545 80 I HA 0.838 4.996 4.170 -0.020 0.000 0.292 80 I C 0.257 176.397 176.117 0.038 0.000 1.040 80 I CA -0.832 60.451 61.300 -0.028 0.000 1.068 80 I CB 2.247 40.232 38.000 -0.024 0.000 1.251 80 I HN 0.652 nan 8.210 nan 0.000 0.424 81 T N -0.268 114.341 114.554 0.092 0.000 2.804 81 T HA 0.417 4.755 4.350 -0.020 0.000 0.272 81 T C 0.758 175.551 174.700 0.154 0.000 0.986 81 T CA -0.396 61.761 62.100 0.095 0.000 0.999 81 T CB 1.494 70.400 68.868 0.064 0.000 1.307 81 T HN 0.737 nan 8.240 nan 0.000 0.586 82 E N 0.225 120.477 120.200 0.086 0.000 2.085 82 E HA -0.144 4.194 4.350 -0.020 0.000 0.194 82 E C 1.759 178.338 176.600 -0.035 0.000 0.994 82 E CA 2.043 58.467 56.400 0.040 0.000 0.801 82 E CB -0.148 29.569 29.700 0.028 0.000 0.743 82 E HN 0.853 nan 8.360 nan 0.000 0.453 83 T N -3.128 111.434 114.554 0.013 0.000 3.003 83 T HA 0.310 4.648 4.350 -0.020 0.000 0.261 83 T C 0.633 175.419 174.700 0.143 0.000 1.003 83 T CA -0.282 61.766 62.100 -0.087 0.000 0.917 83 T CB 0.373 69.188 68.868 -0.088 0.000 1.084 83 T HN -0.131 nan 8.240 nan 0.000 0.522 84 M N 0.888 120.661 119.600 0.288 0.000 2.572 84 M HA 0.680 5.148 4.480 -0.020 0.000 0.299 84 M C -0.523 175.826 176.300 0.083 0.000 1.205 84 M CA -0.909 54.520 55.300 0.215 0.000 0.876 84 M CB 2.754 35.398 32.600 0.075 0.000 1.728 84 M HN 0.216 nan 8.290 nan 0.000 0.458 85 G N 1.582 110.296 108.800 -0.143 0.000 2.591 85 G HA2 0.797 4.745 3.960 -0.020 0.000 0.306 85 G HA3 0.797 4.745 3.960 -0.020 0.000 0.306 85 G C -2.433 172.352 174.900 -0.192 0.000 1.334 85 G CA -0.453 44.480 45.100 -0.277 0.000 0.981 85 G HN 0.586 nan 8.290 nan 0.000 0.491 86 L N 1.075 122.188 121.223 -0.184 0.000 2.516 86 L HA 0.762 5.090 4.340 -0.020 0.000 0.267 86 L C -0.579 176.155 176.870 -0.227 0.000 0.957 86 L CA -0.185 54.557 54.840 -0.164 0.000 0.860 86 L CB 2.395 44.393 42.059 -0.102 0.000 1.265 86 L HN 0.513 nan 8.230 nan 0.000 0.403 87 T N 4.027 118.407 114.554 -0.290 0.000 2.824 87 T HA 0.756 5.094 4.350 -0.020 0.000 0.282 87 T C -1.024 173.383 174.700 -0.489 0.000 0.993 87 T CA -0.500 61.337 62.100 -0.438 0.000 0.967 87 T CB 1.848 70.396 68.868 -0.534 0.000 0.960 87 T HN 0.329 nan 8.240 nan 0.000 0.441 88 V N 3.585 123.150 119.914 -0.582 0.000 2.540 88 V HA 0.549 4.657 4.120 -0.020 0.000 0.302 88 V C -1.372 174.317 176.094 -0.676 0.000 1.035 88 V CA -0.939 61.020 62.300 -0.568 0.000 0.873 88 V CB 1.305 32.876 31.823 -0.419 0.000 0.992 88 V HN 0.843 nan 8.190 nan 0.000 0.428 89 Y N 2.327 122.432 120.300 -0.325 0.000 2.468 89 Y HA 0.739 5.283 4.550 -0.009 0.000 0.342 89 Y C 0.091 175.893 175.900 -0.164 0.000 1.021 89 Y CA -0.571 57.395 58.100 -0.223 0.000 1.079 89 Y CB 2.063 40.385 38.460 -0.229 0.000 1.226 89 Y HN 0.699 nan 8.280 nan 0.000 0.460 90 C N 3.946 123.294 119.300 0.079 0.000 2.686 90 C HA 0.540 4.988 4.460 -0.020 0.000 0.318 90 C C -0.624 174.418 174.990 0.087 0.000 1.160 90 C CA -1.071 57.975 59.018 0.047 0.000 1.396 90 C CB 0.135 27.745 27.740 -0.217 0.000 1.924 90 C HN 0.864 nan 8.230 nan 0.000 0.471 91 L N 5.083 126.297 121.223 -0.014 0.000 2.628 91 L HA 0.025 4.353 4.340 -0.020 0.000 0.274 91 L C 1.896 178.612 176.870 -0.256 0.000 1.209 91 L CA 0.408 55.047 54.840 -0.335 0.000 0.930 91 L CB 0.349 42.111 42.059 -0.495 0.000 1.183 91 L HN 0.803 nan 8.230 nan 0.000 0.492 92 E N 4.073 124.146 120.200 -0.212 0.000 2.187 92 E HA -0.248 4.090 4.350 -0.020 0.000 0.199 92 E C 1.884 178.391 176.600 -0.156 0.000 1.004 92 E CA 1.762 58.076 56.400 -0.144 0.000 0.813 92 E CB 0.151 29.785 29.700 -0.110 0.000 0.736 92 E HN 0.696 nan 8.360 nan 0.000 0.468 93 K N -0.404 119.850 120.400 -0.243 0.000 2.280 93 K HA -0.166 4.142 4.320 -0.020 0.000 0.202 93 K C 1.455 177.991 176.600 -0.107 0.000 1.047 93 K CA 1.370 57.541 56.287 -0.195 0.000 0.942 93 K CB -0.349 32.009 32.500 -0.236 0.000 0.739 93 K HN 0.197 nan 8.250 nan 0.000 0.457 94 H N 0.790 119.856 119.070 -0.007 0.000 2.535 94 H HA 0.210 4.754 4.556 -0.020 0.000 0.273 94 H C 0.622 175.827 175.328 -0.205 0.000 0.983 94 H CA 0.145 56.158 56.048 -0.058 0.000 1.238 94 H CB -0.055 29.727 29.762 0.032 0.000 1.412 94 H HN 0.108 nan 8.280 nan 0.000 0.562 95 L N 1.680 122.891 121.223 -0.019 0.000 2.349 95 L HA 0.156 4.484 4.340 -0.020 0.000 0.275 95 L C 0.199 177.041 176.870 -0.048 0.000 1.115 95 L CA -0.178 54.637 54.840 -0.040 0.000 0.820 95 L CB 0.717 42.749 42.059 -0.045 0.000 1.135 95 L HN 0.003 nan 8.230 nan 0.000 0.445 96 D N 1.829 122.205 120.400 -0.040 0.000 2.542 96 D HA 0.121 4.749 4.640 -0.020 0.000 0.252 96 D C 0.461 176.761 176.300 -0.001 0.000 1.222 96 D CA -0.505 53.483 54.000 -0.021 0.000 0.895 96 D CB 1.805 42.589 40.800 -0.027 0.000 1.207 96 D HN 0.335 nan 8.370 nan 0.000 0.558 97 Q N 2.332 122.132 119.800 -0.000 0.000 2.152 97 Q HA -0.115 4.213 4.340 -0.020 0.000 0.206 97 Q C 1.253 177.262 176.000 0.016 0.000 0.985 97 Q CA 1.438 57.245 55.803 0.006 0.000 0.863 97 Q CB -0.029 28.710 28.738 0.001 0.000 0.904 97 Q HN 0.539 nan 8.270 nan 0.000 0.422 98 N N -0.906 117.803 118.700 0.015 0.000 2.223 98 N HA -0.111 4.617 4.740 -0.020 0.000 0.185 98 N C 1.457 176.983 175.510 0.028 0.000 1.016 98 N CA 1.874 54.936 53.050 0.020 0.000 0.863 98 N CB -0.205 38.293 38.487 0.018 0.000 0.983 98 N HN 0.507 nan 8.380 nan 0.000 0.429 99 T N -2.689 111.884 114.554 0.032 0.000 3.003 99 T HA 0.184 4.522 4.350 -0.020 0.000 0.261 99 T C 1.711 176.452 174.700 0.068 0.000 1.003 99 T CA -0.334 61.793 62.100 0.044 0.000 0.917 99 T CB -0.115 68.776 68.868 0.040 0.000 1.084 99 T HN -0.072 nan 8.240 nan 0.000 0.522 100 L N 1.896 123.162 121.223 0.071 0.000 2.042 100 L HA 0.149 4.477 4.340 -0.020 0.000 0.210 100 L C 0.861 177.819 176.870 0.147 0.000 1.076 100 L CA 1.766 56.676 54.840 0.117 0.000 0.749 100 L CB -0.815 41.292 42.059 0.080 0.000 0.893 100 L HN 0.314 nan 8.230 nan 0.000 0.432 101 K N 0.568 121.030 120.400 0.103 0.000 3.148 101 K HA -0.255 4.053 4.320 -0.020 0.000 0.267 101 K C -0.102 176.578 176.600 0.134 0.000 0.996 101 K CA 0.654 57.001 56.287 0.102 0.000 0.737 101 K CB -2.321 30.236 32.500 0.094 0.000 1.308 101 K HN 0.510 nan 8.250 nan 0.000 0.470 102 N N 2.684 121.459 118.700 0.124 0.000 2.438 102 N HA -0.005 4.723 4.740 -0.020 0.000 0.267 102 N C -0.655 174.914 175.510 0.099 0.000 1.222 102 N CA 0.720 53.849 53.050 0.133 0.000 0.930 102 N CB 0.548 39.073 38.487 0.065 0.000 1.083 102 N HN 0.138 nan 8.380 nan 0.000 0.476 103 E N 1.876 122.147 120.200 0.118 0.000 2.356 103 E HA 0.406 4.744 4.350 -0.020 0.000 0.275 103 E C -0.920 175.722 176.600 0.071 0.000 0.904 103 E CA -0.643 55.811 56.400 0.089 0.000 0.757 103 E CB 1.900 31.666 29.700 0.110 0.000 1.232 103 E HN 0.410 nan 8.360 nan 0.000 0.442 104 T N 1.843 116.422 114.554 0.041 0.000 2.916 104 T HA 0.652 4.990 4.350 -0.020 0.000 0.298 104 T C -0.239 174.469 174.700 0.014 0.000 1.031 104 T CA -0.624 61.482 62.100 0.009 0.000 0.993 104 T CB 0.921 69.782 68.868 -0.011 0.000 1.045 104 T HN 0.470 nan 8.240 nan 0.000 0.454 105 I N 0.090 120.659 120.570 -0.002 0.000 2.785 105 I HA 0.799 4.957 4.170 -0.020 0.000 0.302 105 I C -1.294 174.812 176.117 -0.019 0.000 1.069 105 I CA -1.272 60.035 61.300 0.012 0.000 1.045 105 I CB 1.786 39.823 38.000 0.062 0.000 1.236 105 I HN 0.529 nan 8.210 nan 0.000 0.429 106 I N 4.756 125.320 120.570 -0.009 0.000 2.509 106 I HA 0.523 4.681 4.170 -0.020 0.000 0.293 106 I C -0.849 175.264 176.117 -0.007 0.000 1.020 106 I CA -1.064 60.227 61.300 -0.016 0.000 1.088 106 I CB 2.169 40.163 38.000 -0.009 0.000 1.267 106 I HN 0.331 nan 8.210 nan 0.000 0.430 107 V N 4.498 124.404 119.914 -0.013 0.000 2.409 107 V HA 0.443 4.551 4.120 -0.020 0.000 0.291 107 V C -0.218 175.877 176.094 0.001 0.000 1.020 107 V CA -0.415 61.882 62.300 -0.006 0.000 0.848 107 V CB 1.828 33.643 31.823 -0.015 0.000 0.990 107 V HN 0.765 nan 8.190 nan 0.000 0.430 108 T N 3.765 118.324 114.554 0.007 0.000 2.779 108 T HA 0.426 4.764 4.350 -0.020 0.000 0.280 108 T C 0.725 175.433 174.700 0.014 0.000 0.987 108 T CA -0.348 61.760 62.100 0.013 0.000 0.966 108 T CB 1.748 70.624 68.868 0.014 0.000 0.933 108 T HN 0.622 nan 8.240 nan 0.000 0.442 109 V N -1.105 118.819 119.914 0.018 0.000 3.612 109 V HA 0.292 4.400 4.120 -0.020 0.000 0.268 109 V C 0.308 176.413 176.094 0.019 0.000 1.365 109 V CA -0.094 62.217 62.300 0.018 0.000 1.044 109 V CB -0.176 31.660 31.823 0.021 0.000 0.820 109 V HN 0.779 nan 8.190 nan 0.000 0.444 110 D N 0.745 121.157 120.400 0.020 0.000 2.506 110 D HA 0.269 4.897 4.640 -0.020 0.000 0.254 110 D C 0.417 176.728 176.300 0.018 0.000 1.089 110 D CA 0.057 54.069 54.000 0.020 0.000 1.050 110 D CB 0.956 41.769 40.800 0.023 0.000 1.221 110 D HN 0.197 nan 8.370 nan 0.000 0.589 111 D N -1.528 118.882 120.400 0.017 0.000 2.348 111 D HA -0.117 4.511 4.640 -0.020 0.000 0.211 111 D C 1.056 177.366 176.300 0.017 0.000 0.998 111 D CA 0.522 54.531 54.000 0.015 0.000 0.873 111 D CB -0.179 40.629 40.800 0.013 0.000 0.925 111 D HN 0.204 nan 8.370 nan 0.000 0.524 112 Q N 0.617 120.429 119.800 0.020 0.000 2.403 112 Q HA 0.074 4.402 4.340 -0.020 0.000 0.203 112 Q C 0.129 176.144 176.000 0.025 0.000 0.932 112 Q CA 0.143 55.959 55.803 0.022 0.000 0.945 112 Q CB -0.015 28.738 28.738 0.026 0.000 1.045 112 Q HN 0.433 nan 8.270 nan 0.000 0.511 113 K N 0.019 120.433 120.400 0.023 0.000 2.975 113 K HA -0.240 4.068 4.320 -0.020 0.000 0.257 113 K C 0.812 177.429 176.600 0.029 0.000 1.005 113 K CA 0.872 57.174 56.287 0.024 0.000 0.738 113 K CB -0.887 31.626 32.500 0.023 0.000 1.236 113 K HN 0.100 nan 8.250 nan 0.000 0.483 114 K N -0.025 120.394 120.400 0.032 0.000 2.276 114 K HA 0.112 4.420 4.320 -0.020 0.000 0.198 114 K C 0.381 177.001 176.600 0.034 0.000 1.052 114 K CA 0.425 56.734 56.287 0.036 0.000 0.984 114 K CB 0.551 33.079 32.500 0.047 0.000 0.836 114 K HN 0.148 nan 8.250 nan 0.000 0.490 115 S N -0.748 114.973 115.700 0.036 0.000 2.681 115 S HA 0.695 5.153 4.470 -0.020 0.000 0.299 115 S C 0.257 174.880 174.600 0.038 0.000 1.113 115 S CA -0.182 58.043 58.200 0.041 0.000 1.013 115 S CB 2.051 65.278 63.200 0.045 0.000 1.076 115 S HN 0.514 nan 8.310 nan 0.000 0.534 116 G N -0.027 108.801 108.800 0.047 0.000 2.217 116 G HA2 0.426 4.374 3.960 -0.020 0.000 0.173 116 G HA3 0.426 4.374 3.960 -0.020 0.000 0.173 116 G C -0.352 174.570 174.900 0.037 0.000 1.324 116 G CA -0.023 45.099 45.100 0.036 0.000 1.225 116 G HN 1.370 nan 8.290 nan 0.000 0.494 117 G N -1.238 107.561 108.800 -0.001 0.000 2.495 117 G HA2 0.680 4.628 3.960 -0.020 0.000 0.294 117 G HA3 0.680 4.628 3.960 -0.020 0.000 0.294 117 G C -1.843 173.012 174.900 -0.075 0.000 1.397 117 G CA -0.185 44.890 45.100 -0.042 0.000 0.790 117 G HN 1.151 nan 8.290 nan 0.000 0.486 118 I N -0.112 120.384 120.570 -0.123 0.000 2.619 118 I HA 0.533 4.691 4.170 -0.020 0.000 0.292 118 I C -0.784 175.218 176.117 -0.193 0.000 1.100 118 I CA -1.136 60.092 61.300 -0.120 0.000 1.043 118 I CB 2.513 40.461 38.000 -0.087 0.000 1.239 118 I HN 0.255 nan 8.210 nan 0.000 0.420 119 V N 3.689 123.486 119.914 -0.194 0.000 2.531 119 V HA 0.508 4.616 4.120 -0.020 0.000 0.301 119 V C -0.294 175.698 176.094 -0.170 0.000 1.034 119 V CA -0.433 61.701 62.300 -0.278 0.000 0.865 119 V CB 1.866 33.360 31.823 -0.547 0.000 0.995 119 V HN 0.746 nan 8.190 nan 0.000 0.424 120 T N 3.366 117.883 114.554 -0.061 0.000 2.792 120 T HA 0.639 4.977 4.350 -0.020 0.000 0.280 120 T C -0.277 174.526 174.700 0.171 0.000 0.990 120 T CA -0.395 61.737 62.100 0.053 0.000 0.960 120 T CB 1.506 70.415 68.868 0.068 0.000 0.939 120 T HN 0.674 nan 8.240 nan 0.000 0.439 121 S N 2.508 118.319 115.700 0.186 0.000 2.548 121 S HA 0.905 5.363 4.470 -0.020 0.000 0.286 121 S C -1.157 173.664 174.600 0.367 0.000 1.098 121 S CA -0.896 57.439 58.200 0.225 0.000 0.930 121 S CB 1.177 64.448 63.200 0.117 0.000 1.070 121 S HN 0.725 nan 8.310 nan 0.000 0.480 122 F N -1.348 118.734 119.950 0.221 0.000 2.713 122 F HA 0.787 5.302 4.527 -0.020 0.000 0.311 122 F C -1.029 174.918 175.800 0.246 0.000 1.141 122 F CA -0.773 57.335 58.000 0.180 0.000 0.939 122 F CB 1.027 40.100 39.000 0.120 0.000 1.325 122 F HN 0.358 nan 8.300 nan 0.000 0.453 123 T N 3.432 118.169 114.554 0.304 0.000 2.807 123 T HA 0.755 5.093 4.350 -0.020 0.000 0.279 123 T C -0.652 174.212 174.700 0.274 0.000 0.993 123 T CA -0.513 61.718 62.100 0.219 0.000 0.970 123 T CB 1.260 70.215 68.868 0.145 0.000 0.950 123 T HN 0.771 nan 8.240 nan 0.000 0.441 124 I N -0.260 120.469 120.570 0.265 0.000 2.619 124 I HA 0.494 4.652 4.170 -0.020 0.000 0.292 124 I C -0.770 175.422 176.117 0.125 0.000 1.100 124 I CA -1.498 59.848 61.300 0.077 0.000 1.043 124 I CB 1.467 39.499 38.000 0.054 0.000 1.239 124 I HN 0.733 nan 8.210 nan 0.000 0.420 125 Y N 3.294 123.693 120.300 0.166 0.000 3.721 125 Y HA -0.306 4.231 4.550 -0.021 0.000 0.218 125 Y C 1.082 177.052 175.900 0.116 0.000 1.188 125 Y CA 1.056 59.232 58.100 0.128 0.000 1.607 125 Y CB -2.019 36.512 38.460 0.118 0.000 1.496 125 Y HN 1.063 nan 8.280 nan 0.000 0.626 126 N N -0.651 118.153 118.700 0.173 0.000 2.725 126 N HA -0.208 4.520 4.740 -0.020 0.000 0.249 126 N C -1.192 174.385 175.510 0.111 0.000 1.103 126 N CA 1.554 54.676 53.050 0.120 0.000 0.707 126 N CB -0.193 38.353 38.487 0.098 0.000 1.043 126 N HN 0.446 nan 8.380 nan 0.000 0.553 127 K N 0.546 121.048 120.400 0.170 0.000 2.378 127 K HA 0.413 4.721 4.320 -0.020 0.000 0.252 127 K C -0.166 176.499 176.600 0.108 0.000 0.931 127 K CA -0.656 55.692 56.287 0.101 0.000 0.794 127 K CB 2.001 34.636 32.500 0.225 0.000 1.181 127 K HN 0.235 nan 8.250 nan 0.000 0.425 128 R N 1.914 122.371 120.500 -0.072 0.000 2.346 128 R HA 0.427 4.755 4.340 -0.020 0.000 0.311 128 R C -1.059 175.142 176.300 -0.165 0.000 0.983 128 R CA -0.318 55.754 56.100 -0.047 0.000 0.880 128 R CB 0.523 30.794 30.300 -0.049 0.000 1.100 128 R HN 0.367 nan 8.270 nan 0.000 0.453 129 F N 1.229 121.016 119.950 -0.272 0.000 2.450 129 F HA 0.475 4.991 4.527 -0.019 0.000 0.332 129 F C 0.031 175.696 175.800 -0.225 0.000 1.093 129 F CA -0.200 57.644 58.000 -0.261 0.000 1.003 129 F CB 2.437 41.121 39.000 -0.526 0.000 1.151 129 F HN 0.390 nan 8.300 nan 0.000 0.474 130 S N 2.623 118.288 115.700 -0.058 0.000 2.547 130 S HA 0.665 5.123 4.470 -0.020 0.000 0.281 130 S C -1.462 173.012 174.600 -0.210 0.000 1.118 130 S CA -0.586 57.577 58.200 -0.062 0.000 0.947 130 S CB 0.996 64.131 63.200 -0.109 0.000 1.053 130 S HN 0.322 nan 8.310 nan 0.000 0.482 131 F N 1.394 121.411 119.950 0.112 0.000 2.493 131 F HA 0.521 5.037 4.527 -0.018 0.000 0.329 131 F C 0.612 176.361 175.800 -0.086 0.000 1.126 131 F CA -0.431 57.645 58.000 0.127 0.000 0.937 131 F CB 2.126 41.224 39.000 0.163 0.000 1.146 131 F HN 0.322 nan 8.300 nan 0.000 0.442 132 T N 1.513 116.023 114.554 -0.074 0.000 2.856 132 T HA 0.550 4.888 4.350 -0.020 0.000 0.283 132 T C -0.508 173.970 174.700 -0.369 0.000 1.008 132 T CA -0.607 61.229 62.100 -0.439 0.000 0.997 132 T CB 1.974 70.167 68.868 -1.125 0.000 0.992 132 T HN 0.584 nan 8.240 nan 0.000 0.454 133 T N 1.347 115.731 114.554 -0.284 0.000 2.916 133 T HA 0.801 5.139 4.350 -0.020 0.000 0.292 133 T C -1.056 173.603 174.700 -0.068 0.000 1.055 133 T CA -0.481 61.561 62.100 -0.097 0.000 1.009 133 T CB 1.127 70.005 68.868 0.017 0.000 1.118 133 T HN 0.815 nan 8.240 nan 0.000 0.497 134 S N 2.758 118.553 115.700 0.159 0.000 2.625 134 S HA 0.835 5.293 4.470 -0.020 0.000 0.271 134 S C -1.512 173.211 174.600 0.204 0.000 1.161 134 S CA -1.058 57.266 58.200 0.206 0.000 0.820 134 S CB 2.118 65.588 63.200 0.450 0.000 1.137 134 S HN 0.769 nan 8.310 nan 0.000 0.470 135 R N 0.528 121.121 120.500 0.156 0.000 2.535 135 R HA 0.630 4.958 4.340 -0.020 0.000 0.274 135 R C -2.218 174.144 176.300 0.104 0.000 1.090 135 R CA -0.476 55.691 56.100 0.112 0.000 0.930 135 R CB 1.948 32.282 30.300 0.057 0.000 1.223 135 R HN 0.889 nan 8.270 nan 0.000 0.441 136 M N 2.202 121.863 119.600 0.102 0.000 2.446 136 M HA 0.373 4.841 4.480 -0.020 0.000 0.294 136 M C -1.059 175.280 176.300 0.064 0.000 1.158 136 M CA -0.268 55.082 55.300 0.083 0.000 0.899 136 M CB 2.115 34.774 32.600 0.098 0.000 1.687 136 M HN 0.574 nan 8.290 nan 0.000 0.455 137 S N 1.844 117.574 115.700 0.051 0.000 2.616 137 S HA 0.415 4.873 4.470 -0.020 0.000 0.277 137 S C 0.326 174.944 174.600 0.031 0.000 1.234 137 S CA -0.506 57.723 58.200 0.049 0.000 1.028 137 S CB 0.926 64.159 63.200 0.055 0.000 0.988 137 S HN 0.743 nan 8.310 nan 0.000 0.522 138 D N 1.145 121.563 120.400 0.030 0.000 2.172 138 D HA -0.132 4.496 4.640 -0.020 0.000 0.196 138 D C 1.514 177.813 176.300 -0.003 0.000 0.999 138 D CA 1.720 55.724 54.000 0.008 0.000 0.856 138 D CB -0.059 40.754 40.800 0.022 0.000 0.934 138 D HN 0.827 nan 8.370 nan 0.000 0.453 139 E N -0.039 120.168 120.200 0.011 0.000 2.447 139 E HA 0.009 4.347 4.350 -0.020 0.000 0.195 139 E C -0.047 176.557 176.600 0.006 0.000 1.028 139 E CA -0.098 56.307 56.400 0.008 0.000 0.876 139 E CB 0.311 30.021 29.700 0.017 0.000 0.885 139 E HN 0.242 nan 8.360 nan 0.000 0.500 140 D N 0.833 121.238 120.400 0.008 0.000 2.372 140 D HA 0.067 4.695 4.640 -0.020 0.000 0.243 140 D C -0.278 176.023 176.300 0.003 0.000 1.121 140 D CA -0.133 53.873 54.000 0.010 0.000 0.898 140 D CB 1.373 42.183 40.800 0.018 0.000 1.202 140 D HN -0.241 nan 8.370 nan 0.000 0.428 141 V N 1.712 121.630 119.914 0.006 0.000 2.614 141 V HA 0.363 4.471 4.120 -0.020 0.000 0.291 141 V C 0.801 176.901 176.094 0.010 0.000 1.049 141 V CA 0.167 62.470 62.300 0.006 0.000 1.038 141 V CB 1.020 32.847 31.823 0.008 0.000 0.980 141 V HN 0.804 nan 8.190 nan 0.000 0.481 142 T N 0.043 114.604 114.554 0.010 0.000 2.865 142 T HA 0.331 4.669 4.350 -0.020 0.000 0.294 142 T C 0.995 175.709 174.700 0.023 0.000 1.119 142 T CA 0.032 62.143 62.100 0.018 0.000 1.007 142 T CB 1.659 70.540 68.868 0.021 0.000 1.225 142 T HN 0.635 nan 8.240 nan 0.000 0.515 143 S N -0.114 115.603 115.700 0.029 0.000 2.447 143 S HA -0.099 4.359 4.470 -0.020 0.000 0.233 143 S C 1.786 176.413 174.600 0.045 0.000 1.006 143 S CA 1.405 59.625 58.200 0.034 0.000 0.957 143 S CB -1.251 61.969 63.200 0.034 0.000 0.773 143 S HN 1.099 nan 8.310 nan 0.000 0.507 144 T N -1.589 112.998 114.554 0.054 0.000 3.044 144 T HA 0.247 4.585 4.350 -0.020 0.000 0.250 144 T C 0.749 175.473 174.700 0.040 0.000 1.081 144 T CA 0.313 62.449 62.100 0.060 0.000 1.040 144 T CB -0.889 68.033 68.868 0.091 0.000 0.962 144 T HN 0.585 nan 8.240 nan 0.000 0.506 145 N N 1.428 120.143 118.700 0.025 0.000 2.708 145 N HA -0.207 4.521 4.740 -0.020 0.000 0.251 145 N C -0.215 175.291 175.510 -0.006 0.000 1.123 145 N CA 0.840 53.895 53.050 0.009 0.000 0.739 145 N CB -1.105 37.389 38.487 0.012 0.000 1.113 145 N HN 0.837 nan 8.380 nan 0.000 0.561 146 T N -2.718 111.828 114.554 -0.014 0.000 2.927 146 T HA 0.408 4.746 4.350 -0.020 0.000 0.286 146 T C 1.037 175.628 174.700 -0.181 0.000 1.040 146 T CA -0.310 61.724 62.100 -0.110 0.000 1.010 146 T CB 1.673 70.514 68.868 -0.046 0.000 1.177 146 T HN 0.263 nan 8.240 nan 0.000 0.546 147 K N -0.502 119.658 120.400 -0.400 0.000 2.487 147 K HA 0.089 4.397 4.320 -0.020 0.000 0.192 147 K C -0.516 175.954 176.600 -0.216 0.000 1.027 147 K CA -0.215 55.895 56.287 -0.294 0.000 1.054 147 K CB -0.428 31.900 32.500 -0.287 0.000 0.824 147 K HN 0.659 nan 8.250 nan 0.000 0.510 148 Y N 1.189 121.542 120.300 0.088 0.000 2.346 148 Y HA 0.209 4.747 4.550 -0.020 0.000 0.330 148 Y C 0.970 176.952 175.900 0.137 0.000 1.178 148 Y CA -0.945 57.236 58.100 0.134 0.000 1.331 148 Y CB 0.818 39.380 38.460 0.170 0.000 1.253 148 Y HN 0.040 nan 8.280 nan 0.000 0.529 149 A N 3.889 126.935 122.820 0.376 0.000 3.135 149 A HA 0.145 4.453 4.320 -0.020 0.000 0.253 149 A C -1.032 176.744 177.584 0.319 0.000 1.638 149 A CA -0.085 52.137 52.037 0.308 0.000 1.295 149 A CB -1.287 17.904 19.000 0.318 0.000 1.106 149 A HN 0.682 nan 8.150 nan 0.000 0.648 150 Y N 0.504 120.770 120.300 -0.058 0.000 2.377 150 Y HA 0.563 5.101 4.550 -0.020 0.000 0.339 150 Y C -0.699 175.165 175.900 -0.062 0.000 1.011 150 Y CA -1.090 56.783 58.100 -0.379 0.000 1.093 150 Y CB 1.292 39.083 38.460 -1.116 0.000 1.201 150 Y HN 0.432 nan 8.280 nan 0.000 0.455 151 D N 2.922 122.929 120.400 -0.654 0.000 2.934 151 D HA 0.101 4.729 4.640 -0.020 0.000 0.230 151 D C 0.502 176.411 176.300 -0.652 0.000 1.204 151 D CA -0.008 53.721 54.000 -0.451 0.000 0.873 151 D CB 2.376 43.090 40.800 -0.143 0.000 1.645 151 D HN 0.758 nan 8.370 nan 0.000 0.502 152 T N 1.069 115.440 114.554 -0.306 0.000 2.849 152 T HA -0.132 4.206 4.350 -0.020 0.000 0.270 152 T C 1.613 176.296 174.700 -0.029 0.000 1.066 152 T CA 0.841 62.890 62.100 -0.085 0.000 1.130 152 T CB -0.032 68.887 68.868 0.085 0.000 0.864 152 T HN 0.374 nan 8.240 nan 0.000 0.481 153 R N 0.470 120.945 120.500 -0.043 0.000 2.237 153 R HA 0.202 4.530 4.340 -0.020 0.000 0.219 153 R C 1.793 178.127 176.300 0.057 0.000 1.080 153 R CA 0.768 56.875 56.100 0.012 0.000 0.995 153 R CB -0.363 29.938 30.300 0.001 0.000 0.875 153 R HN 0.435 nan 8.270 nan 0.000 0.462 154 L N -0.162 121.036 121.223 -0.042 0.000 2.640 154 L HA 0.133 4.461 4.340 -0.020 0.000 0.230 154 L C 0.139 176.950 176.870 -0.098 0.000 1.123 154 L CA -0.125 54.618 54.840 -0.161 0.000 0.900 154 L CB 0.280 42.110 42.059 -0.381 0.000 1.146 154 L HN -0.034 nan 8.230 nan 0.000 0.484 155 D N -0.715 119.802 120.400 0.195 0.000 2.454 155 D HA 0.075 4.703 4.640 -0.020 0.000 0.225 155 D C 0.049 176.639 176.300 0.484 0.000 1.081 155 D CA -0.443 53.837 54.000 0.467 0.000 0.864 155 D CB 0.856 41.993 40.800 0.562 0.000 1.040 155 D HN -0.047 nan 8.370 nan 0.000 0.517 156 Y N 1.347 121.765 120.300 0.197 0.000 2.461 156 Y HA 0.011 4.550 4.550 -0.019 0.000 0.277 156 Y C 2.298 178.225 175.900 0.045 0.000 1.182 156 Y CA 0.075 58.224 58.100 0.082 0.000 1.276 156 Y CB -0.045 38.436 38.460 0.035 0.000 1.087 156 Y HN 0.386 nan 8.280 nan 0.000 0.519 157 S N -1.513 114.316 115.700 0.215 0.000 2.527 157 S HA -0.027 4.431 4.470 -0.020 0.000 0.222 157 S C 1.620 176.242 174.600 0.037 0.000 0.985 157 S CA 0.331 58.555 58.200 0.041 0.000 0.921 157 S CB -0.024 63.135 63.200 -0.068 0.000 0.772 157 S HN 0.314 nan 8.310 nan 0.000 0.529 158 K N 0.722 121.173 120.400 0.085 0.000 2.393 158 K HA 0.221 4.529 4.320 -0.020 0.000 0.193 158 K C 0.252 176.842 176.600 -0.016 0.000 1.026 158 K CA 0.093 56.411 56.287 0.052 0.000 1.064 158 K CB 0.211 32.778 32.500 0.111 0.000 0.833 158 K HN 0.360 nan 8.250 nan 0.000 0.521 159 K N 1.180 121.541 120.400 -0.066 0.000 2.219 159 K HA 0.002 4.310 4.320 -0.020 0.000 0.258 159 K C 0.367 176.914 176.600 -0.089 0.000 1.008 159 K CA -0.186 56.027 56.287 -0.122 0.000 0.928 159 K CB 0.618 32.980 32.500 -0.229 0.000 0.983 159 K HN -0.031 nan 8.250 nan 0.000 0.484 160 D N 1.111 121.460 120.400 -0.084 0.000 2.310 160 D HA -0.116 4.512 4.640 -0.020 0.000 0.212 160 D C 0.022 176.280 176.300 -0.070 0.000 0.965 160 D CA 1.128 55.088 54.000 -0.066 0.000 0.879 160 D CB -0.027 40.741 40.800 -0.054 0.000 0.921 160 D HN 0.515 nan 8.370 nan 0.000 0.510 161 D N 0.392 120.740 120.400 -0.086 0.000 2.607 161 D HA 0.162 4.790 4.640 -0.020 0.000 0.318 161 D C -2.624 173.623 176.300 -0.089 0.000 1.212 161 D CA -1.650 52.303 54.000 -0.078 0.000 0.861 161 D CB 0.971 41.731 40.800 -0.065 0.000 1.064 161 D HN 0.014 nan 8.370 nan 0.000 0.500 162 P HA 0.160 nan 4.420 nan 0.000 0.276 162 P C 0.092 177.330 177.300 -0.103 0.000 1.244 162 P CA -0.300 62.747 63.100 -0.089 0.000 0.801 162 P CB 1.205 32.847 31.700 -0.097 0.000 1.006 163 S N 0.535 116.187 115.700 -0.081 0.000 2.603 163 S HA 0.074 4.532 4.470 -0.020 0.000 0.268 163 S C 1.127 175.537 174.600 -0.317 0.000 1.317 163 S CA -0.489 57.625 58.200 -0.144 0.000 1.012 163 S CB 0.260 63.424 63.200 -0.060 0.000 0.926 163 S HN 0.457 nan 8.310 nan 0.000 0.539 164 D N 0.229 120.334 120.400 -0.492 0.000 2.137 164 D HA 0.057 4.685 4.640 -0.020 0.000 0.202 164 D C -0.316 175.305 176.300 -1.131 0.000 0.970 164 D CA 1.295 54.764 54.000 -0.886 0.000 0.837 164 D CB 0.149 40.239 40.800 -1.184 0.000 0.981 164 D HN 0.426 nan 8.370 nan 0.000 0.475 165 F N 0.424 120.058 119.950 -0.526 0.000 2.536 165 F HA 0.409 4.926 4.527 -0.017 0.000 0.322 165 F C -0.673 174.762 175.800 -0.609 0.000 1.144 165 F CA -1.088 56.532 58.000 -0.632 0.000 0.924 165 F CB 1.580 40.061 39.000 -0.865 0.000 1.181 165 F HN -0.363 nan 8.300 nan 0.000 0.438 166 L N 3.803 124.654 121.223 -0.620 0.000 2.401 166 L HA 0.677 5.005 4.340 -0.020 0.000 0.266 166 L C -1.170 175.255 176.870 -0.740 0.000 0.991 166 L CA -0.513 54.034 54.840 -0.488 0.000 0.818 166 L CB 1.902 43.814 42.059 -0.244 0.000 1.321 166 L HN 0.388 nan 8.230 nan 0.000 0.413 167 F N 1.037 120.985 119.950 -0.004 0.000 2.565 167 F HA 0.538 5.056 4.527 -0.016 0.000 0.313 167 F C -0.968 175.044 175.800 0.353 0.000 1.091 167 F CA -0.516 57.594 58.000 0.183 0.000 0.915 167 F CB 2.315 41.290 39.000 -0.043 0.000 1.208 167 F HN 0.378 nan 8.300 nan 0.000 0.453 168 W N 6.721 128.241 121.300 0.366 0.000 2.554 168 W HA 0.702 5.349 4.660 -0.021 0.000 0.324 168 W C -1.681 174.949 176.519 0.186 0.000 1.018 168 W CA -1.641 55.776 57.345 0.119 0.000 1.243 168 W CB 1.542 30.829 29.460 -0.288 0.000 1.345 168 W HN 0.529 nan 8.180 nan 0.000 0.441 169 I N 4.321 125.191 120.570 0.501 0.000 2.582 169 I HA 0.991 5.149 4.170 -0.020 0.000 0.292 169 I C 0.168 176.490 176.117 0.342 0.000 1.066 169 I CA -0.710 60.837 61.300 0.412 0.000 1.053 169 I CB 1.914 40.140 38.000 0.377 0.000 1.241 169 I HN 0.543 nan 8.210 nan 0.000 0.421 170 G N 3.669 112.652 108.800 0.305 0.000 2.340 170 G HA2 0.016 3.964 3.960 -0.020 0.000 0.282 170 G HA3 0.016 3.964 3.960 -0.020 0.000 0.282 170 G C -2.088 172.945 174.900 0.223 0.000 1.312 170 G CA -0.707 44.541 45.100 0.245 0.000 0.942 170 G HN 0.827 nan 8.290 nan 0.000 0.495 171 D N 0.746 121.252 120.400 0.177 0.000 2.339 171 D HA 0.412 5.040 4.640 -0.020 0.000 0.241 171 D C 1.629 178.033 176.300 0.174 0.000 1.183 171 D CA -0.411 53.681 54.000 0.153 0.000 0.859 171 D CB 0.793 41.644 40.800 0.085 0.000 1.067 171 D HN 0.347 nan 8.370 nan 0.000 0.484 172 L N 3.394 124.708 121.223 0.152 0.000 2.599 172 L HA 0.029 4.357 4.340 -0.020 0.000 0.230 172 L C 0.918 177.939 176.870 0.253 0.000 1.141 172 L CA -0.115 54.821 54.840 0.160 0.000 0.877 172 L CB -0.623 41.378 42.059 -0.097 0.000 1.009 172 L HN 0.477 nan 8.230 nan 0.000 0.447 173 N N -0.019 118.807 118.700 0.210 0.000 2.725 173 N HA -0.173 4.555 4.740 -0.020 0.000 0.249 173 N C -0.683 175.020 175.510 0.322 0.000 1.103 173 N CA 0.344 53.525 53.050 0.217 0.000 0.707 173 N CB -1.109 37.484 38.487 0.177 0.000 1.043 173 N HN 0.052 nan 8.380 nan 0.000 0.553 174 V N 1.288 121.371 119.914 0.282 0.000 2.407 174 V HA 0.564 4.672 4.120 -0.020 0.000 0.278 174 V C 0.661 176.903 176.094 0.246 0.000 1.037 174 V CA -0.415 62.053 62.300 0.281 0.000 0.900 174 V CB 1.584 33.459 31.823 0.086 0.000 0.983 174 V HN 0.127 nan 8.190 nan 0.000 0.459 175 R N 2.912 123.567 120.500 0.258 0.000 2.939 175 R HA 0.643 4.971 4.340 -0.020 0.000 0.254 175 R C -1.195 175.243 176.300 0.231 0.000 1.123 175 R CA -0.913 55.322 56.100 0.224 0.000 1.020 175 R CB 1.965 32.375 30.300 0.183 0.000 1.206 175 R HN 0.383 nan 8.270 nan 0.000 0.491 176 V N 1.599 121.633 119.914 0.199 0.000 2.385 176 V HA 0.130 4.238 4.120 -0.020 0.000 0.269 176 V C 0.652 176.840 176.094 0.157 0.000 1.043 176 V CA -0.172 62.256 62.300 0.214 0.000 0.906 176 V CB 0.983 32.897 31.823 0.151 0.000 0.995 176 V HN 0.619 nan 8.190 nan 0.000 0.467 177 E N 3.592 123.921 120.200 0.214 0.000 2.122 177 E HA 0.300 4.638 4.350 -0.020 0.000 0.288 177 E C 0.014 176.662 176.600 0.079 0.000 1.260 177 E CA 0.007 56.504 56.400 0.161 0.000 1.344 177 E CB 0.302 30.121 29.700 0.199 0.000 1.337 177 E HN 0.770 nan 8.360 nan 0.000 0.484 178 T N 1.075 115.583 114.554 -0.077 0.000 2.762 178 T HA 0.241 4.580 4.350 -0.020 0.000 0.301 178 T C -1.061 173.545 174.700 -0.157 0.000 1.299 178 T CA -0.934 61.010 62.100 -0.260 0.000 1.005 178 T CB 0.807 69.230 68.868 -0.741 0.000 1.377 178 T HN 0.510 nan 8.240 nan 0.000 0.504 179 N N 1.129 119.739 118.700 -0.150 0.000 2.444 179 N HA 0.487 5.215 4.740 -0.020 0.000 0.255 179 N C 1.337 176.787 175.510 -0.101 0.000 1.255 179 N CA 0.167 53.158 53.050 -0.097 0.000 0.933 179 N CB 0.634 39.074 38.487 -0.078 0.000 1.143 179 N HN 0.648 nan 8.380 nan 0.000 0.453 180 A N 0.814 123.577 122.820 -0.095 0.000 1.972 180 A HA -0.156 4.152 4.320 -0.020 0.000 0.219 180 A C 1.947 179.459 177.584 -0.120 0.000 1.169 180 A CA 1.829 53.791 52.037 -0.124 0.000 0.635 180 A CB -1.415 17.517 19.000 -0.113 0.000 0.810 180 A HN 0.829 nan 8.150 nan 0.000 0.446 181 T N -1.308 113.201 114.554 -0.074 0.000 2.674 181 T HA -0.162 4.176 4.350 -0.020 0.000 0.265 181 T C 1.946 176.626 174.700 -0.034 0.000 1.039 181 T CA 1.838 63.909 62.100 -0.049 0.000 1.150 181 T CB -0.450 68.404 68.868 -0.023 0.000 0.864 181 T HN 0.749 nan 8.240 nan 0.000 0.427 182 H N 1.392 120.380 119.070 -0.135 0.000 2.423 182 H HA 0.256 4.801 4.556 -0.019 0.000 0.297 182 H C 2.177 177.413 175.328 -0.152 0.000 1.075 182 H CA 1.177 57.141 56.048 -0.140 0.000 1.342 182 H CB -0.538 29.110 29.762 -0.191 0.000 1.395 182 H HN 0.309 nan 8.280 nan 0.000 0.530 183 A N 0.649 123.329 122.820 -0.233 0.000 1.873 183 A HA -0.151 4.157 4.320 -0.020 0.000 0.215 183 A C 2.271 179.669 177.584 -0.309 0.000 1.186 183 A CA 1.871 53.730 52.037 -0.297 0.000 0.616 183 A CB -0.474 18.360 19.000 -0.277 0.000 0.823 183 A HN 0.387 nan 8.150 nan 0.000 0.442 184 K N 0.354 120.592 120.400 -0.271 0.000 2.097 184 K HA -0.096 4.213 4.320 -0.020 0.000 0.206 184 K C 2.209 178.713 176.600 -0.159 0.000 1.049 184 K CA 1.860 58.004 56.287 -0.239 0.000 0.933 184 K CB -0.554 31.843 32.500 -0.173 0.000 0.717 184 K HN 0.355 nan 8.250 nan 0.000 0.442 185 S N -0.206 115.405 115.700 -0.149 0.000 2.368 185 S HA -0.064 4.394 4.470 -0.020 0.000 0.225 185 S C 1.818 176.342 174.600 -0.128 0.000 1.030 185 S CA 1.293 59.428 58.200 -0.108 0.000 0.999 185 S CB -0.285 62.873 63.200 -0.070 0.000 0.844 185 S HN 0.384 nan 8.310 nan 0.000 0.459 186 L N 0.938 122.029 121.223 -0.219 0.000 2.093 186 L HA -0.043 4.285 4.340 -0.020 0.000 0.208 186 L C 2.520 179.346 176.870 -0.073 0.000 1.085 186 L CA 0.843 55.593 54.840 -0.149 0.000 0.755 186 L CB -0.639 41.316 42.059 -0.173 0.000 0.904 186 L HN 0.208 nan 8.230 nan 0.000 0.435 187 V N -0.104 119.745 119.914 -0.109 0.000 2.287 187 V HA -0.312 3.796 4.120 -0.020 0.000 0.248 187 V C 2.093 178.189 176.094 0.004 0.000 1.053 187 V CA 2.027 64.292 62.300 -0.057 0.000 1.027 187 V CB -0.541 31.196 31.823 -0.142 0.000 0.646 187 V HN 0.437 nan 8.190 nan 0.000 0.447 188 D N -0.375 120.018 120.400 -0.012 0.000 2.221 188 D HA -0.175 4.453 4.640 -0.020 0.000 0.204 188 D C 2.200 178.512 176.300 0.019 0.000 0.982 188 D CA 1.123 55.133 54.000 0.016 0.000 0.857 188 D CB -0.189 40.614 40.800 0.004 0.000 0.934 188 D HN 0.554 nan 8.370 nan 0.000 0.475 189 Q N -0.292 119.513 119.800 0.009 0.000 2.360 189 Q HA 0.039 4.367 4.340 -0.020 0.000 0.202 189 Q C 0.051 176.069 176.000 0.031 0.000 0.915 189 Q CA -0.153 55.661 55.803 0.018 0.000 0.943 189 Q CB 0.204 28.948 28.738 0.010 0.000 1.064 189 Q HN 0.086 nan 8.270 nan 0.000 0.511 190 N N 1.451 120.175 118.700 0.041 0.000 2.725 190 N HA -0.188 4.540 4.740 -0.020 0.000 0.249 190 N C -1.001 174.545 175.510 0.059 0.000 1.103 190 N CA 0.356 53.442 53.050 0.060 0.000 0.707 190 N CB -1.116 37.408 38.487 0.062 0.000 1.043 190 N HN 0.158 nan 8.380 nan 0.000 0.553 191 N N 1.026 119.756 118.700 0.050 0.000 3.083 191 N HA 0.145 4.873 4.740 -0.020 0.000 0.260 191 N C 1.180 176.741 175.510 0.085 0.000 1.163 191 N CA -0.441 52.640 53.050 0.053 0.000 1.060 191 N CB -0.076 38.434 38.487 0.039 0.000 1.345 191 N HN 0.233 nan 8.380 nan 0.000 0.515 192 I N 0.567 121.197 120.570 0.100 0.000 2.226 192 I HA -0.187 3.971 4.170 -0.020 0.000 0.245 192 I C 1.268 177.437 176.117 0.086 0.000 1.100 192 I CA 0.994 62.388 61.300 0.157 0.000 1.374 192 I CB -0.579 37.487 38.000 0.109 0.000 1.057 192 I HN 0.330 nan 8.210 nan 0.000 0.413 193 D N 0.931 121.341 120.400 0.016 0.000 2.178 193 D HA -0.094 4.534 4.640 -0.020 0.000 0.202 193 D C 2.295 178.595 176.300 -0.000 0.000 0.974 193 D CA 1.392 55.375 54.000 -0.029 0.000 0.841 193 D CB -0.388 40.391 40.800 -0.035 0.000 0.953 193 D HN 0.366 nan 8.370 nan 0.000 0.478 194 G N 0.616 109.443 108.800 0.043 0.000 2.422 194 G HA2 -0.208 3.740 3.960 -0.020 0.000 0.218 194 G HA3 -0.208 3.740 3.960 -0.020 0.000 0.218 194 G C 1.544 176.540 174.900 0.161 0.000 1.146 194 G CA 0.341 45.483 45.100 0.071 0.000 0.769 194 G HN 0.217 nan 8.290 nan 0.000 0.547 195 L N 0.252 121.608 121.223 0.222 0.000 2.095 195 L HA 0.230 4.558 4.340 -0.020 0.000 0.204 195 L C 2.615 179.737 176.870 0.419 0.000 1.080 195 L CA 1.154 56.218 54.840 0.374 0.000 0.759 195 L CB -0.382 41.871 42.059 0.323 0.000 0.914 195 L HN 0.070 nan 8.230 nan 0.000 0.439 196 M N -0.645 119.099 119.600 0.240 0.000 2.346 196 M HA -0.127 4.341 4.480 -0.020 0.000 0.263 196 M C 2.225 178.500 176.300 -0.040 0.000 1.064 196 M CA 1.353 56.655 55.300 0.003 0.000 1.083 196 M CB -1.382 31.053 32.600 -0.274 0.000 1.399 196 M HN 0.410 nan 8.290 nan 0.000 0.435 197 A N -0.792 121.958 122.820 -0.116 0.000 2.070 197 A HA -0.137 4.171 4.320 -0.020 0.000 0.220 197 A C 1.686 179.015 177.584 -0.426 0.000 1.159 197 A CA 1.277 53.125 52.037 -0.315 0.000 0.656 197 A CB -0.854 17.872 19.000 -0.457 0.000 0.800 197 A HN 0.467 nan 8.150 nan 0.000 0.453 198 F N -0.362 119.640 119.950 0.087 0.000 2.749 198 F HA 0.151 4.666 4.527 -0.021 0.000 0.300 198 F C 0.768 176.633 175.800 0.109 0.000 1.103 198 F CA -0.331 57.727 58.000 0.097 0.000 1.342 198 F CB -0.087 38.980 39.000 0.113 0.000 1.098 198 F HN 0.180 nan 8.300 nan 0.000 0.586 199 D N 0.415 120.955 120.400 0.233 0.000 2.414 199 D HA -0.018 4.610 4.640 -0.020 0.000 0.242 199 D C 0.950 177.307 176.300 0.096 0.000 1.129 199 D CA 0.300 54.418 54.000 0.198 0.000 0.885 199 D CB 0.873 41.763 40.800 0.149 0.000 1.198 199 D HN 0.199 nan 8.370 nan 0.000 0.437 200 Q N 2.028 121.888 119.800 0.101 0.000 2.451 200 Q HA 0.025 4.353 4.340 -0.020 0.000 0.206 200 Q C 1.499 177.397 176.000 -0.171 0.000 0.947 200 Q CA -0.149 55.672 55.803 0.029 0.000 0.937 200 Q CB 0.133 28.988 28.738 0.194 0.000 1.025 200 Q HN 0.574 nan 8.270 nan 0.000 0.511 201 L N 1.344 122.472 121.223 -0.158 0.000 2.012 201 L HA -0.232 4.096 4.340 -0.020 0.000 0.210 201 L C 1.775 178.525 176.870 -0.200 0.000 1.073 201 L CA 1.935 56.630 54.840 -0.242 0.000 0.748 201 L CB -0.166 41.753 42.059 -0.232 0.000 0.891 201 L HN -0.002 nan 8.230 nan 0.000 0.431 202 K N -0.881 119.435 120.400 -0.140 0.000 2.147 202 K HA -0.144 4.164 4.320 -0.020 0.000 0.205 202 K C 1.981 178.522 176.600 -0.099 0.000 1.049 202 K CA 1.018 57.239 56.287 -0.111 0.000 0.936 202 K CB -0.054 32.391 32.500 -0.092 0.000 0.722 202 K HN 0.249 nan 8.250 nan 0.000 0.446 203 K N 0.501 120.844 120.400 -0.096 0.000 2.057 203 K HA -0.058 4.250 4.320 -0.020 0.000 0.206 203 K C 2.141 178.683 176.600 -0.097 0.000 1.050 203 K CA 1.223 57.475 56.287 -0.057 0.000 0.935 203 K CB -0.375 32.136 32.500 0.017 0.000 0.715 203 K HN 0.110 nan 8.250 nan 0.000 0.439 204 A N 1.996 124.652 122.820 -0.274 0.000 1.902 204 A HA -0.185 4.124 4.320 -0.020 0.000 0.217 204 A C 2.122 179.615 177.584 -0.151 0.000 1.181 204 A CA 1.703 53.554 52.037 -0.310 0.000 0.623 204 A CB -0.344 18.309 19.000 -0.579 0.000 0.818 204 A HN 0.284 nan 8.150 nan 0.000 0.443 205 K N -0.283 120.044 120.400 -0.123 0.000 2.097 205 K HA -0.134 4.174 4.320 -0.020 0.000 0.206 205 K C 1.894 178.446 176.600 -0.079 0.000 1.049 205 K CA 1.504 57.736 56.287 -0.092 0.000 0.933 205 K CB -0.161 32.293 32.500 -0.075 0.000 0.717 205 K HN 0.616 nan 8.250 nan 0.000 0.442 206 E N 0.716 120.876 120.200 -0.066 0.000 2.153 206 E HA -0.216 4.122 4.350 -0.020 0.000 0.194 206 E C 1.611 178.189 176.600 -0.037 0.000 0.988 206 E CA 0.845 57.218 56.400 -0.045 0.000 0.811 206 E CB 0.080 29.762 29.700 -0.031 0.000 0.746 206 E HN 0.270 nan 8.360 nan 0.000 0.466 207 Q N 0.374 120.151 119.800 -0.038 0.000 2.322 207 Q HA -0.039 4.289 4.340 -0.020 0.000 0.203 207 Q C -0.513 175.447 176.000 -0.067 0.000 0.923 207 Q CA 0.062 55.848 55.803 -0.027 0.000 0.949 207 Q CB 0.243 28.992 28.738 0.017 0.000 1.039 207 Q HN -0.048 nan 8.270 nan 0.000 0.496 208 K N -0.586 119.757 120.400 -0.095 0.000 3.160 208 K HA -0.196 4.112 4.320 -0.020 0.000 0.280 208 K C -0.736 175.708 176.600 -0.259 0.000 1.154 208 K CA 0.715 56.925 56.287 -0.127 0.000 0.822 208 K CB -2.414 30.040 32.500 -0.077 0.000 1.239 208 K HN 0.358 nan 8.250 nan 0.000 0.489 209 L N -0.035 120.973 121.223 -0.358 0.000 2.343 209 L HA 0.453 4.781 4.340 -0.020 0.000 0.275 209 L C 1.160 177.614 176.870 -0.693 0.000 1.056 209 L CA -0.929 53.426 54.840 -0.807 0.000 0.804 209 L CB 0.238 41.909 42.059 -0.647 0.000 1.203 209 L HN 0.150 nan 8.230 nan 0.000 0.440 210 F N -0.244 119.077 119.950 -1.048 0.000 3.090 210 F HA -0.236 4.280 4.527 -0.019 0.000 0.282 210 F C 0.577 176.367 175.800 -0.017 0.000 0.923 210 F CA 0.206 57.886 58.000 -0.534 0.000 0.977 210 F CB -1.537 37.152 39.000 -0.517 0.000 0.954 210 F HN 0.579 nan 8.300 nan 0.000 0.695 211 D N 0.916 121.356 120.400 0.067 0.000 2.401 211 D HA 0.382 5.010 4.640 -0.020 0.000 0.254 211 D C 1.196 177.578 176.300 0.137 0.000 1.192 211 D CA 1.741 55.783 54.000 0.070 0.000 0.885 211 D CB 0.797 41.594 40.800 -0.005 0.000 1.147 211 D HN 0.570 nan 8.370 nan 0.000 0.478 212 G N 2.917 111.728 108.800 0.017 0.000 2.179 212 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.260 212 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.260 212 G C -0.043 174.731 174.900 -0.211 0.000 0.977 212 G CA 0.128 45.156 45.100 -0.120 0.000 0.641 212 G HN 0.461 nan 8.290 nan 0.000 0.533 213 W N 1.062 122.291 121.300 -0.118 0.000 2.351 213 W HA 0.643 5.290 4.660 -0.021 0.000 0.311 213 W C 0.430 176.775 176.519 -0.290 0.000 1.168 213 W CA -0.235 57.009 57.345 -0.169 0.000 1.200 213 W CB 1.325 30.759 29.460 -0.044 0.000 1.221 213 W HN 0.029 nan 8.180 nan 0.000 0.519 214 T N 3.017 117.381 114.554 -0.317 0.000 2.824 214 T HA 0.218 4.557 4.350 -0.020 0.000 0.280 214 T C -0.683 173.819 174.700 -0.330 0.000 0.995 214 T CA -0.744 61.091 62.100 -0.442 0.000 1.009 214 T CB 1.359 69.726 68.868 -0.836 0.000 0.955 214 T HN 0.347 nan 8.240 nan 0.000 0.452 215 E N 3.212 123.327 120.200 -0.141 0.000 2.216 215 E HA 0.364 4.702 4.350 -0.020 0.000 0.279 215 E C -2.299 174.320 176.600 0.032 0.000 0.997 215 E CA -2.304 54.072 56.400 -0.039 0.000 0.817 215 E CB 0.759 30.436 29.700 -0.038 0.000 1.096 215 E HN 0.253 nan 8.360 nan 0.000 0.393 216 P HA -0.087 nan 4.420 nan 0.000 0.269 216 P C -0.957 176.422 177.300 0.131 0.000 1.217 216 P CA 0.003 63.148 63.100 0.075 0.000 0.783 216 P CB 0.375 32.000 31.700 -0.126 0.000 0.898 217 Q N 1.051 120.930 119.800 0.132 0.000 2.263 217 Q HA 0.077 4.405 4.340 -0.020 0.000 0.289 217 Q C -0.936 175.144 176.000 0.134 0.000 1.061 217 Q CA 0.019 55.873 55.803 0.086 0.000 0.927 217 Q CB 0.246 29.017 28.738 0.055 0.000 1.154 217 Q HN 0.172 nan 8.270 nan 0.000 0.378 218 V N 4.774 124.642 119.914 -0.076 0.000 2.406 218 V HA 0.098 4.206 4.120 -0.020 0.000 0.272 218 V C 1.132 177.031 176.094 -0.324 0.000 1.043 218 V CA 0.378 62.445 62.300 -0.389 0.000 0.915 218 V CB 0.979 32.299 31.823 -0.839 0.000 0.988 218 V HN 1.031 nan 8.190 nan 0.000 0.466 219 T N 0.746 115.183 114.554 -0.196 0.000 3.010 219 T HA 0.273 4.611 4.350 -0.020 0.000 0.257 219 T C 0.169 174.917 174.700 0.080 0.000 1.020 219 T CA -0.141 61.948 62.100 -0.019 0.000 0.938 219 T CB -0.143 68.778 68.868 0.089 0.000 1.049 219 T HN 0.378 nan 8.240 nan 0.000 0.522 220 F N 0.993 121.020 119.950 0.129 0.000 2.440 220 F HA 0.802 5.320 4.527 -0.014 0.000 0.328 220 F C 0.136 176.185 175.800 0.416 0.000 1.070 220 F CA -1.859 56.261 58.000 0.201 0.000 1.011 220 F CB 0.963 40.037 39.000 0.124 0.000 1.226 220 F HN -0.309 nan 8.300 nan 0.000 0.491 221 K N 1.271 121.975 120.400 0.507 0.000 2.180 221 K HA 0.257 4.565 4.320 -0.020 0.000 0.251 221 K C -2.448 174.318 176.600 0.277 0.000 1.014 221 K CA -1.383 55.129 56.287 0.375 0.000 0.913 221 K CB -0.044 32.660 32.500 0.340 0.000 1.008 221 K HN 0.359 nan 8.250 nan 0.000 0.490 222 P HA -0.093 nan 4.420 nan 0.000 0.263 222 P C 0.172 177.517 177.300 0.075 0.000 1.175 222 P CA 0.487 63.128 63.100 -0.766 0.000 0.761 222 P CB 0.333 31.477 31.700 -0.926 0.000 0.794 223 T N -0.526 114.142 114.554 0.190 0.000 3.163 223 T HA 0.214 4.552 4.350 -0.020 0.000 0.252 223 T C -0.239 174.784 174.700 0.538 0.000 1.056 223 T CA -0.020 62.379 62.100 0.498 0.000 0.947 223 T CB -0.692 68.451 68.868 0.458 0.000 1.016 223 T HN 0.415 nan 8.240 nan 0.000 0.554 224 Y N 0.228 120.579 120.300 0.085 0.000 2.565 224 Y HA 0.493 5.030 4.550 -0.021 0.000 0.330 224 Y C -1.674 174.116 175.900 -0.183 0.000 1.150 224 Y CA -1.631 56.409 58.100 -0.099 0.000 1.055 224 Y CB 1.539 39.931 38.460 -0.113 0.000 1.337 224 Y HN -0.043 nan 8.280 nan 0.000 0.457 225 K N 5.152 125.058 120.400 -0.823 0.000 2.265 225 K HA 0.489 4.797 4.320 -0.020 0.000 0.267 225 K C -1.829 174.416 176.600 -0.593 0.000 0.994 225 K CA -0.427 55.199 56.287 -1.103 0.000 0.860 225 K CB 0.613 32.283 32.500 -1.383 0.000 1.099 225 K HN 0.573 nan 8.250 nan 0.000 0.448 226 F N 2.623 122.438 119.950 -0.225 0.000 2.397 226 F HA 0.330 4.848 4.527 -0.015 0.000 0.331 226 F C 0.629 176.359 175.800 -0.116 0.000 1.090 226 F CA -0.657 57.225 58.000 -0.197 0.000 1.065 226 F CB 1.293 40.186 39.000 -0.179 0.000 1.184 226 F HN 0.242 nan 8.300 nan 0.000 0.499 227 K N 3.882 124.336 120.400 0.090 0.000 2.412 227 K HA 0.158 4.467 4.320 -0.020 0.000 0.284 227 K C -2.413 174.240 176.600 0.088 0.000 1.046 227 K CA -1.497 54.827 56.287 0.062 0.000 0.999 227 K CB 0.125 32.645 32.500 0.035 0.000 0.941 227 K HN 0.167 nan 8.250 nan 0.000 0.474 228 P HA -0.086 nan 4.420 nan 0.000 0.266 228 P C -0.752 176.579 177.300 0.051 0.000 1.193 228 P CA 0.295 63.447 63.100 0.086 0.000 0.770 228 P CB 0.249 32.004 31.700 0.091 0.000 0.836 229 N N -1.653 117.070 118.700 0.039 0.000 2.696 229 N HA -0.200 4.528 4.740 -0.020 0.000 0.249 229 N C -0.009 175.492 175.510 -0.015 0.000 1.090 229 N CA 1.448 54.502 53.050 0.007 0.000 0.716 229 N CB -1.988 36.508 38.487 0.014 0.000 1.020 229 N HN 0.672 nan 8.380 nan 0.000 0.548 230 T N -5.353 109.186 114.554 -0.024 0.000 2.778 230 T HA 0.436 4.774 4.350 -0.020 0.000 0.293 230 T C -0.777 173.863 174.700 -0.100 0.000 1.144 230 T CA -0.919 61.158 62.100 -0.037 0.000 1.010 230 T CB 2.080 70.951 68.868 0.004 0.000 1.325 230 T HN -0.054 nan 8.240 nan 0.000 0.515 231 D N 0.475 120.826 120.400 -0.082 0.000 2.501 231 D HA 0.216 4.844 4.640 -0.020 0.000 0.226 231 D C -0.423 175.916 176.300 0.065 0.000 1.198 231 D CA -0.059 53.871 54.000 -0.117 0.000 0.830 231 D CB 0.697 41.419 40.800 -0.131 0.000 1.014 231 D HN 0.587 nan 8.370 nan 0.000 0.496 232 E N 0.412 120.660 120.200 0.080 0.000 2.197 232 E HA 0.236 4.574 4.350 -0.020 0.000 0.281 232 E C -0.616 175.942 176.600 -0.070 0.000 0.995 232 E CA -0.606 55.808 56.400 0.023 0.000 0.808 232 E CB 1.289 31.006 29.700 0.028 0.000 1.093 232 E HN 0.069 nan 8.360 nan 0.000 0.394 233 Y N 1.402 121.651 120.300 -0.085 0.000 2.425 233 Y HA -0.006 4.533 4.550 -0.019 0.000 0.331 233 Y C 0.711 176.490 175.900 -0.201 0.000 1.157 233 Y CA -0.067 57.850 58.100 -0.304 0.000 1.372 233 Y CB 0.527 38.767 38.460 -0.366 0.000 1.253 233 Y HN 0.441 nan 8.280 nan 0.000 0.536 234 D N 4.185 124.534 120.400 -0.086 0.000 2.393 234 D HA 0.091 4.719 4.640 -0.020 0.000 0.232 234 D C 0.211 176.440 176.300 -0.120 0.000 1.192 234 D CA 0.092 54.038 54.000 -0.091 0.000 0.882 234 D CB 0.530 41.263 40.800 -0.111 0.000 1.038 234 D HN 0.607 nan 8.370 nan 0.000 0.499 235 L N 2.911 124.084 121.223 -0.083 0.000 2.645 235 L HA -0.044 4.284 4.340 -0.020 0.000 0.235 235 L C 2.093 178.911 176.870 -0.087 0.000 1.150 235 L CA 0.104 54.884 54.840 -0.100 0.000 0.911 235 L CB -0.414 41.597 42.059 -0.079 0.000 1.077 235 L HN 0.353 nan 8.230 nan 0.000 0.438 236 S N -0.397 115.257 115.700 -0.078 0.000 2.469 236 S HA 0.036 4.494 4.470 -0.020 0.000 0.238 236 S C 0.944 175.508 174.600 -0.059 0.000 0.998 236 S CA 0.402 58.567 58.200 -0.057 0.000 0.957 236 S CB -0.098 63.078 63.200 -0.041 0.000 0.764 236 S HN 0.316 nan 8.310 nan 0.000 0.514 237 A N 0.870 123.626 122.820 -0.107 0.000 2.386 237 A HA 0.661 4.969 4.320 -0.020 0.000 0.311 237 A C -0.115 177.387 177.584 -0.137 0.000 1.068 237 A CA -0.680 51.303 52.037 -0.091 0.000 0.743 237 A CB 1.075 20.007 19.000 -0.114 0.000 1.258 237 A HN 0.167 nan 8.150 nan 0.000 0.429 238 T N 4.268 118.769 114.554 -0.089 0.000 2.853 238 T HA 0.337 4.675 4.350 -0.020 0.000 0.298 238 T C -2.385 172.203 174.700 -0.187 0.000 0.978 238 T CA -0.018 62.001 62.100 -0.136 0.000 1.152 238 T CB 0.037 68.857 68.868 -0.080 0.000 0.914 238 T HN 0.410 nan 8.240 nan 0.000 0.539 239 P HA 0.133 nan 4.420 nan 0.000 0.260 239 P C -0.671 176.418 177.300 -0.353 0.000 1.172 239 P CA 0.283 63.088 63.100 -0.492 0.000 0.760 239 P CB 0.439 31.576 31.700 -0.937 0.000 0.773 240 S N 1.861 117.429 115.700 -0.219 0.000 2.588 240 S HA 0.412 4.870 4.470 -0.020 0.000 0.275 240 S C -1.291 173.258 174.600 -0.085 0.000 1.130 240 S CA -0.599 57.547 58.200 -0.091 0.000 0.855 240 S CB 1.126 64.413 63.200 0.145 0.000 1.116 240 S HN 0.350 nan 8.310 nan 0.000 0.472 241 W N 3.139 124.537 121.300 0.163 0.000 2.422 241 W HA 0.202 4.848 4.660 -0.022 0.000 0.349 241 W C 1.035 177.671 176.519 0.195 0.000 1.062 241 W CA -0.382 57.079 57.345 0.194 0.000 1.497 241 W CB 0.058 29.590 29.460 0.120 0.000 1.407 241 W HN 0.910 nan 8.180 nan 0.000 0.393 242 T N -2.631 112.155 114.554 0.386 0.000 3.044 242 T HA 0.057 4.395 4.350 -0.020 0.000 0.250 242 T C 0.145 175.012 174.700 0.277 0.000 1.081 242 T CA 0.336 62.603 62.100 0.279 0.000 1.040 242 T CB 0.567 69.572 68.868 0.227 0.000 0.962 242 T HN 0.124 nan 8.240 nan 0.000 0.506 243 D N 1.563 122.166 120.400 0.339 0.000 2.696 243 D HA 0.429 5.057 4.640 -0.020 0.000 0.251 243 D C -0.623 175.885 176.300 0.347 0.000 1.188 243 D CA -0.522 53.659 54.000 0.301 0.000 0.876 243 D CB 1.858 42.830 40.800 0.286 0.000 1.334 243 D HN 0.087 nan 8.370 nan 0.000 0.540 244 R N 0.571 121.266 120.500 0.325 0.000 2.795 244 R HA 0.793 5.121 4.340 -0.020 0.000 0.275 244 R C -0.979 175.560 176.300 0.398 0.000 0.981 244 R CA -1.039 55.290 56.100 0.381 0.000 0.917 244 R CB 1.864 32.289 30.300 0.208 0.000 1.202 244 R HN 0.373 nan 8.270 nan 0.000 0.469 245 A N 2.856 125.959 122.820 0.472 0.000 2.319 245 A HA 0.691 4.999 4.320 -0.020 0.000 0.310 245 A C -0.654 177.109 177.584 0.297 0.000 1.152 245 A CA -0.667 51.613 52.037 0.406 0.000 0.783 245 A CB 0.763 20.057 19.000 0.489 0.000 1.184 245 A HN 0.518 nan 8.150 nan 0.000 0.474 246 L N 2.316 123.745 121.223 0.342 0.000 2.330 246 L HA 0.762 5.090 4.340 -0.020 0.000 0.271 246 L C -0.600 176.580 176.870 0.516 0.000 1.013 246 L CA -1.044 53.985 54.840 0.316 0.000 0.816 246 L CB 1.748 43.917 42.059 0.183 0.000 1.287 246 L HN 0.844 nan 8.230 nan 0.000 0.435 247 Y N 0.370 120.809 120.300 0.232 0.000 2.553 247 Y HA 0.810 5.349 4.550 -0.019 0.000 0.347 247 Y C -0.862 174.861 175.900 -0.295 0.000 1.019 247 Y CA -1.266 56.754 58.100 -0.134 0.000 1.032 247 Y CB 1.672 39.889 38.460 -0.406 0.000 1.284 247 Y HN 0.623 nan 8.280 nan 0.000 0.466 248 K N 0.594 120.657 120.400 -0.562 0.000 2.578 248 K HA 0.704 5.012 4.320 -0.020 0.000 0.287 248 K C -1.799 174.484 176.600 -0.527 0.000 1.010 248 K CA -0.897 55.017 56.287 -0.621 0.000 0.889 248 K CB 1.976 33.869 32.500 -1.013 0.000 1.514 248 K HN 0.755 nan 8.250 nan 0.000 0.424 249 S N -0.863 114.600 115.700 -0.395 0.000 2.501 249 S HA 0.533 4.991 4.470 -0.020 0.000 0.301 249 S C 0.446 174.829 174.600 -0.361 0.000 1.096 249 S CA -0.179 57.794 58.200 -0.378 0.000 1.063 249 S CB 1.233 64.258 63.200 -0.291 0.000 1.042 249 S HN 0.786 nan 8.310 nan 0.000 0.494 250 G N 0.974 109.569 108.800 -0.340 0.000 3.042 250 G HA2 0.172 4.120 3.960 -0.020 0.000 0.212 250 G HA3 0.172 4.120 3.960 -0.020 0.000 0.212 250 G C 0.685 175.454 174.900 -0.218 0.000 1.166 250 G CA 0.523 45.473 45.100 -0.251 0.000 0.767 250 G HN 0.913 nan 8.290 nan 0.000 0.546 251 T N -4.649 109.754 114.554 -0.253 0.000 3.399 251 T HA 0.415 4.753 4.350 -0.020 0.000 0.305 251 T C 1.414 176.003 174.700 -0.185 0.000 0.983 251 T CA 0.678 62.651 62.100 -0.212 0.000 0.967 251 T CB 0.314 69.036 68.868 -0.244 0.000 1.186 251 T HN 1.105 nan 8.240 nan 0.000 0.504 252 G N 2.233 110.929 108.800 -0.173 0.000 2.168 252 G HA2 -0.256 3.692 3.960 -0.020 0.000 0.257 252 G HA3 -0.256 3.692 3.960 -0.020 0.000 0.257 252 G C 0.027 174.864 174.900 -0.104 0.000 0.997 252 G CA -0.022 45.002 45.100 -0.126 0.000 0.708 252 G HN 0.603 nan 8.290 nan 0.000 0.520 253 K N 0.717 121.031 120.400 -0.143 0.000 2.295 253 K HA 0.403 4.711 4.320 -0.020 0.000 0.270 253 K C 0.657 177.271 176.600 0.023 0.000 1.011 253 K CA -0.034 56.216 56.287 -0.062 0.000 0.953 253 K CB 0.497 32.912 32.500 -0.142 0.000 0.956 253 K HN 0.137 nan 8.250 nan 0.000 0.477 254 T N 2.833 117.434 114.554 0.079 0.000 2.832 254 T HA 0.410 4.748 4.350 -0.020 0.000 0.296 254 T C 0.476 175.239 174.700 0.106 0.000 0.968 254 T CA -0.253 61.893 62.100 0.077 0.000 1.107 254 T CB 0.194 69.097 68.868 0.059 0.000 0.916 254 T HN 0.291 nan 8.240 nan 0.000 0.517 255 I N 3.208 123.826 120.570 0.080 0.000 2.466 255 I HA 0.334 4.492 4.170 -0.020 0.000 0.289 255 I C -0.467 175.618 176.117 -0.054 0.000 1.026 255 I CA -0.911 60.396 61.300 0.011 0.000 1.078 255 I CB 2.115 40.085 38.000 -0.050 0.000 1.249 255 I HN 0.387 nan 8.210 nan 0.000 0.429 256 Q N 9.177 128.967 119.800 -0.016 0.000 2.357 256 Q HA 0.470 4.798 4.340 -0.020 0.000 0.266 256 Q C -2.631 173.375 176.000 0.010 0.000 1.021 256 Q CA -2.104 53.694 55.803 -0.008 0.000 0.784 256 Q CB 1.824 30.577 28.738 0.026 0.000 1.243 256 Q HN 0.181 nan 8.270 nan 0.000 0.465 257 P HA 0.018 nan 4.420 nan 0.000 0.267 257 P C -0.137 177.093 177.300 -0.117 0.000 1.209 257 P CA 0.276 63.286 63.100 -0.149 0.000 0.763 257 P CB 0.870 32.500 31.700 -0.116 0.000 0.816 258 L N 1.545 122.662 121.223 -0.177 0.000 2.253 258 L HA 0.095 4.423 4.340 -0.020 0.000 0.205 258 L C 1.153 177.968 176.870 -0.092 0.000 1.078 258 L CA 0.874 55.656 54.840 -0.098 0.000 0.805 258 L CB -0.265 41.750 42.059 -0.072 0.000 0.963 258 L HN 0.506 nan 8.230 nan 0.000 0.459 259 S N -2.357 113.254 115.700 -0.149 0.000 2.595 259 S HA 0.514 4.973 4.470 -0.020 0.000 0.270 259 S C -1.706 172.885 174.600 -0.015 0.000 1.145 259 S CA -0.687 57.478 58.200 -0.058 0.000 0.825 259 S CB 2.171 65.336 63.200 -0.059 0.000 1.107 259 S HN 0.035 nan 8.310 nan 0.000 0.461 260 Y N 1.568 121.827 120.300 -0.067 0.000 2.287 260 Y HA 0.668 5.205 4.550 -0.022 0.000 0.321 260 Y C -1.581 174.359 175.900 0.066 0.000 1.173 260 Y CA -0.989 57.114 58.100 0.005 0.000 1.124 260 Y CB 1.303 39.836 38.460 0.122 0.000 1.201 260 Y HN 1.012 nan 8.280 nan 0.000 0.421 261 N N 2.321 120.853 118.700 -0.280 0.000 2.405 261 N HA 0.347 5.075 4.740 -0.020 0.000 0.274 261 N C -1.299 173.661 175.510 -0.917 0.000 1.170 261 N CA -0.308 52.367 53.050 -0.625 0.000 0.848 261 N CB 2.475 40.808 38.487 -0.258 0.000 1.629 261 N HN 0.565 nan 8.380 nan 0.000 0.481 262 S N 0.927 115.860 115.700 -1.279 0.000 2.592 262 S HA 0.502 4.960 4.470 -0.020 0.000 0.271 262 S C 0.136 174.518 174.600 -0.362 0.000 1.326 262 S CA -0.548 57.221 58.200 -0.718 0.000 1.024 262 S CB 0.630 63.530 63.200 -0.499 0.000 0.921 262 S HN 0.408 nan 8.310 nan 0.000 0.527 263 L N 2.617 123.686 121.223 -0.257 0.000 2.297 263 L HA 0.300 4.628 4.340 -0.020 0.000 0.277 263 L C 1.354 178.162 176.870 -0.103 0.000 1.040 263 L CA -0.529 54.232 54.840 -0.132 0.000 0.867 263 L CB 0.831 42.851 42.059 -0.065 0.000 1.244 263 L HN 1.058 nan 8.230 nan 0.000 0.433 264 T N -2.885 111.591 114.554 -0.130 0.000 3.118 264 T HA -0.045 4.293 4.350 -0.020 0.000 0.260 264 T C 1.339 175.928 174.700 -0.186 0.000 1.139 264 T CA 0.351 62.347 62.100 -0.173 0.000 1.085 264 T CB -0.097 68.674 68.868 -0.160 0.000 0.934 264 T HN 0.386 nan 8.240 nan 0.000 0.518 265 N N 0.950 119.540 118.700 -0.183 0.000 2.396 265 N HA -0.004 4.724 4.740 -0.020 0.000 0.180 265 N C -0.417 174.867 175.510 -0.376 0.000 1.028 265 N CA 0.572 53.452 53.050 -0.283 0.000 0.893 265 N CB -0.395 37.881 38.487 -0.352 0.000 0.967 265 N HN 0.561 nan 8.380 nan 0.000 0.440 266 Y N 1.094 121.288 120.300 -0.177 0.000 2.594 266 Y HA 0.169 4.701 4.550 -0.029 0.000 0.344 266 Y C 1.238 177.115 175.900 -0.037 0.000 1.185 266 Y CA -0.055 57.971 58.100 -0.123 0.000 1.565 266 Y CB 0.286 38.519 38.460 -0.378 0.000 1.415 266 Y HN -0.194 nan 8.280 nan 0.000 0.488 267 K N 1.477 121.908 120.400 0.052 0.000 2.358 267 K HA 0.029 4.337 4.320 -0.020 0.000 0.200 267 K C 0.756 177.408 176.600 0.086 0.000 1.030 267 K CA 0.140 56.424 56.287 -0.005 0.000 1.097 267 K CB 0.611 33.056 32.500 -0.092 0.000 0.862 267 K HN 0.636 nan 8.250 nan 0.000 0.534 268 Q N -0.190 119.722 119.800 0.187 0.000 2.389 268 Q HA 0.019 4.347 4.340 -0.020 0.000 0.204 268 Q C 0.959 177.077 176.000 0.197 0.000 0.944 268 Q CA 0.640 56.545 55.803 0.170 0.000 0.908 268 Q CB 0.377 29.225 28.738 0.184 0.000 1.002 268 Q HN -0.050 nan 8.270 nan 0.000 0.493 269 T N -0.649 114.075 114.554 0.283 0.000 2.940 269 T HA 0.182 4.521 4.350 -0.020 0.000 0.288 269 T C 0.308 175.205 174.700 0.329 0.000 1.045 269 T CA -0.649 61.630 62.100 0.299 0.000 1.018 269 T CB 1.218 70.280 68.868 0.323 0.000 1.151 269 T HN 0.118 nan 8.240 nan 0.000 0.529 270 E N -0.079 120.326 120.200 0.341 0.000 2.268 270 E HA -0.043 4.295 4.350 -0.020 0.000 0.195 270 E C -0.288 176.537 176.600 0.375 0.000 0.995 270 E CA 0.866 57.442 56.400 0.293 0.000 0.836 270 E CB 0.016 29.847 29.700 0.218 0.000 0.763 270 E HN 0.516 nan 8.360 nan 0.000 0.491 271 H N -0.278 119.105 119.070 0.522 0.000 2.469 271 H HA 0.317 4.861 4.556 -0.021 0.000 0.342 271 H C -0.294 175.346 175.328 0.519 0.000 1.115 271 H CA -0.833 55.551 56.048 0.561 0.000 1.204 271 H CB 0.887 30.937 29.762 0.480 0.000 1.492 271 H HN -0.202 nan 8.280 nan 0.000 0.499 272 R N 3.270 124.048 120.500 0.464 0.000 2.349 272 R HA 0.295 4.623 4.340 -0.020 0.000 0.299 272 R C -2.558 173.718 176.300 -0.039 0.000 1.027 272 R CA -2.633 53.552 56.100 0.141 0.000 0.958 272 R CB 0.335 30.661 30.300 0.045 0.000 1.047 272 R HN 0.542 nan 8.270 nan 0.000 0.468 273 P HA 0.136 nan 4.420 nan 0.000 0.274 273 P C -0.547 176.564 177.300 -0.314 0.000 1.231 273 P CA -0.275 62.465 63.100 -0.599 0.000 0.790 273 P CB 0.824 31.784 31.700 -1.233 0.000 0.951 274 V N 3.113 122.929 119.914 -0.163 0.000 2.487 274 V HA 0.318 4.426 4.120 -0.020 0.000 0.298 274 V C -0.032 176.027 176.094 -0.059 0.000 1.028 274 V CA -0.695 61.510 62.300 -0.158 0.000 0.860 274 V CB 1.587 33.396 31.823 -0.023 0.000 0.991 274 V HN 0.401 nan 8.190 nan 0.000 0.427 275 L N 5.000 126.156 121.223 -0.113 0.000 2.313 275 L HA 0.947 5.275 4.340 -0.020 0.000 0.283 275 L C 0.002 176.886 176.870 0.023 0.000 1.013 275 L CA -0.009 54.800 54.840 -0.051 0.000 0.816 275 L CB 1.290 43.270 42.059 -0.131 0.000 1.236 275 L HN 0.770 nan 8.230 nan 0.000 0.419 276 A N 4.974 127.829 122.820 0.057 0.000 2.374 276 A HA 0.834 5.142 4.320 -0.020 0.000 0.317 276 A C -1.027 176.346 177.584 -0.351 0.000 1.094 276 A CA -0.750 51.236 52.037 -0.084 0.000 0.765 276 A CB 1.120 20.110 19.000 -0.015 0.000 1.268 276 A HN 0.683 nan 8.150 nan 0.000 0.438 277 K N 0.971 121.011 120.400 -0.600 0.000 2.345 277 K HA 0.690 4.998 4.320 -0.020 0.000 0.255 277 K C -1.793 174.415 176.600 -0.653 0.000 0.934 277 K CA -0.103 55.889 56.287 -0.493 0.000 0.801 277 K CB 1.896 34.151 32.500 -0.408 0.000 1.137 277 K HN 0.558 nan 8.250 nan 0.000 0.424 278 F N 0.579 120.550 119.950 0.036 0.000 2.599 278 F HA 0.491 5.007 4.527 -0.019 0.000 0.311 278 F C -0.090 175.735 175.800 0.041 0.000 1.076 278 F CA -1.021 56.989 58.000 0.017 0.000 0.937 278 F CB 2.062 41.099 39.000 0.062 0.000 1.282 278 F HN 0.250 nan 8.300 nan 0.000 0.460 279 R N 2.045 122.665 120.500 0.199 0.000 2.393 279 R HA 0.750 5.078 4.340 -0.020 0.000 0.315 279 R C -1.614 174.728 176.300 0.070 0.000 0.952 279 R CA -0.696 55.472 56.100 0.113 0.000 0.842 279 R CB 1.588 31.929 30.300 0.068 0.000 1.163 279 R HN 0.654 nan 8.270 nan 0.000 0.450 280 V N 0.886 120.795 119.914 -0.007 0.000 2.630 280 V HA 0.636 4.744 4.120 -0.020 0.000 0.305 280 V C -0.475 175.552 176.094 -0.112 0.000 1.046 280 V CA -0.449 61.760 62.300 -0.152 0.000 0.934 280 V CB 1.941 33.385 31.823 -0.631 0.000 1.003 280 V HN 0.711 nan 8.190 nan 0.000 0.451 281 T N 6.096 120.651 114.554 0.002 0.000 2.772 281 T HA 0.638 4.976 4.350 -0.020 0.000 0.288 281 T C -0.168 174.642 174.700 0.184 0.000 0.994 281 T CA -0.225 61.912 62.100 0.062 0.000 0.951 281 T CB 0.913 69.818 68.868 0.062 0.000 0.933 281 T HN 0.578 nan 8.240 nan 0.000 0.447 282 L N 0.000 121.318 121.223 0.158 0.000 2.949 282 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 282 L CA 0.000 54.983 54.840 0.239 0.000 0.813 282 L CB 0.000 42.154 42.059 0.158 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502