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 2h6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTVPVKLINE QVSYASDITV GSNKQKLTVV IDTGSSDLWV PDSQVScQAG DATA SEQUENCE XQGQDPNFcK NEGTYSPSSS SSSQNLNSPF SIEYGDGTTS QGTWYKDTIG DATA SEQUENCE FGGISITKQQ FADVTSTSVD QGILGIGYKT HEAEGNYDNV PVTLKNQGII DATA SEQUENCE SKNAYSLYLN SRQATSGQII FGGVDNAKYS GTLIALPVTS DNELRIHLNT DATA SEQUENCE VKVAGQSINA DXVDVLLDSG TTITYLQQGV ADQVISAFNG QETYDANGNL DATA SEQUENCE FYLVDcNLSG SVDFAFDKNA KISVPASEFT APLYTEDGQV YDQcQLLFGT DATA SEQUENCE SDYNILGDNF LRSAYIVYDL DDNEISLAQV KYTTASNIAA LT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.054 176.000 0.089 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 1 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 2 T N -3.022 111.589 114.554 0.094 0.000 2.885 2 T HA 0.791 5.148 4.350 0.012 0.000 0.285 2 T C -0.365 174.427 174.700 0.153 0.000 1.019 2 T CA -0.728 61.450 62.100 0.130 0.000 1.010 2 T CB 1.974 70.906 68.868 0.108 0.000 1.022 2 T HN -0.070 nan 8.240 nan 0.000 0.466 3 V N 3.834 123.888 119.914 0.232 0.000 2.380 3 V HA 0.396 4.524 4.120 0.012 0.000 0.268 3 V C -2.408 173.867 176.094 0.301 0.000 1.008 3 V CA -1.763 60.701 62.300 0.274 0.000 0.823 3 V CB 0.943 32.985 31.823 0.366 0.000 1.053 3 V HN 0.820 nan 8.190 nan 0.000 0.446 4 P HA 0.316 nan 4.420 nan 0.000 0.276 4 P C -0.773 176.622 177.300 0.159 0.000 1.230 4 P CA 0.052 63.235 63.100 0.138 0.000 0.776 4 P CB 2.049 33.806 31.700 0.095 0.000 0.888 5 V N 3.365 123.348 119.914 0.115 0.000 2.686 5 V HA 0.276 4.404 4.120 0.012 0.000 0.306 5 V C 0.368 176.490 176.094 0.046 0.000 1.065 5 V CA -0.950 61.417 62.300 0.111 0.000 0.894 5 V CB 2.139 34.045 31.823 0.138 0.000 1.004 5 V HN 0.495 nan 8.190 nan 0.000 0.424 6 K N 4.007 124.438 120.400 0.052 0.000 2.350 6 K HA 0.442 4.770 4.320 0.012 0.000 0.279 6 K C -1.030 175.585 176.600 0.025 0.000 1.027 6 K CA -0.294 56.019 56.287 0.043 0.000 0.969 6 K CB 0.505 33.033 32.500 0.046 0.000 0.954 6 K HN 0.603 nan 8.250 nan 0.000 0.474 7 L N 6.687 127.933 121.223 0.038 0.000 2.276 7 L HA 0.361 4.708 4.340 0.012 0.000 0.286 7 L C -0.220 176.730 176.870 0.132 0.000 1.024 7 L CA -0.718 54.161 54.840 0.065 0.000 0.826 7 L CB 1.027 43.104 42.059 0.030 0.000 1.211 7 L HN 0.580 nan 8.230 nan 0.000 0.422 8 I N 3.392 124.010 120.570 0.080 0.000 2.416 8 I HA 0.071 4.248 4.170 0.012 0.000 0.288 8 I C 0.590 176.694 176.117 -0.021 0.000 1.051 8 I CA -0.151 61.169 61.300 0.033 0.000 1.375 8 I CB 0.672 38.661 38.000 -0.017 0.000 1.407 8 I HN 0.531 nan 8.210 nan 0.000 0.516 9 N N 6.812 125.469 118.700 -0.072 0.000 2.399 9 N HA 0.015 4.762 4.740 0.012 0.000 0.259 9 N C 0.119 175.438 175.510 -0.318 0.000 1.160 9 N CA 0.152 52.979 53.050 -0.372 0.000 0.946 9 N CB 0.617 38.986 38.487 -0.197 0.000 1.156 9 N HN 0.463 nan 8.380 nan 0.000 0.489 10 E N 3.044 123.009 120.200 -0.392 0.000 2.423 10 E HA -0.020 4.338 4.350 0.012 0.000 0.198 10 E C 0.272 176.729 176.600 -0.239 0.000 1.038 10 E CA -0.063 56.192 56.400 -0.243 0.000 1.011 10 E CB 0.116 29.703 29.700 -0.189 0.000 1.118 10 E HN 0.609 nan 8.360 nan 0.000 0.451 11 Q N -1.445 118.180 119.800 -0.292 0.000 2.169 11 Q HA -0.237 4.111 4.340 0.012 0.000 0.193 11 Q C 1.236 177.126 176.000 -0.184 0.000 0.674 11 Q CA 1.909 57.580 55.803 -0.221 0.000 1.468 11 Q CB -2.801 25.857 28.738 -0.135 0.000 1.784 11 Q HN 0.428 nan 8.270 nan 0.000 0.697 12 V N -4.118 115.679 119.914 -0.195 0.000 3.392 12 V HA 0.610 4.737 4.120 0.012 0.000 0.294 12 V C 0.326 176.346 176.094 -0.124 0.000 1.561 12 V CA 0.788 63.015 62.300 -0.121 0.000 1.056 12 V CB 0.802 32.578 31.823 -0.079 0.000 0.882 12 V HN 0.862 nan 8.190 nan 0.000 0.440 13 S N -0.971 114.589 115.700 -0.232 0.000 2.656 13 S HA 0.758 5.236 4.470 0.012 0.000 0.265 13 S C -1.820 172.549 174.600 -0.385 0.000 1.132 13 S CA -0.639 57.459 58.200 -0.170 0.000 0.819 13 S CB 1.477 64.613 63.200 -0.107 0.000 1.119 13 S HN 0.292 nan 8.310 nan 0.000 0.476 14 Y N 0.056 120.303 120.300 -0.089 0.000 2.391 14 Y HA 0.829 5.386 4.550 0.012 0.000 0.341 14 Y C 0.377 176.209 175.900 -0.114 0.000 0.965 14 Y CA -0.144 57.899 58.100 -0.096 0.000 1.067 14 Y CB 2.259 40.660 38.460 -0.099 0.000 1.199 14 Y HN 1.173 nan 8.280 nan 0.000 0.450 15 A N 1.430 124.252 122.820 0.004 0.000 2.430 15 A HA 0.940 5.267 4.320 0.012 0.000 0.300 15 A C -0.966 176.590 177.584 -0.046 0.000 1.124 15 A CA -0.695 51.308 52.037 -0.056 0.000 0.766 15 A CB 1.606 20.550 19.000 -0.092 0.000 1.328 15 A HN 0.564 nan 8.150 nan 0.000 0.424 16 S N 0.082 115.733 115.700 -0.081 0.000 2.599 16 S HA 0.540 5.017 4.470 0.012 0.000 0.287 16 S C -1.573 172.987 174.600 -0.067 0.000 1.105 16 S CA -0.689 57.472 58.200 -0.066 0.000 0.899 16 S CB 1.473 64.616 63.200 -0.095 0.000 1.100 16 S HN 0.692 nan 8.310 nan 0.000 0.482 17 D N 2.226 122.608 120.400 -0.029 0.000 2.308 17 D HA 0.514 5.161 4.640 0.012 0.000 0.251 17 D C 0.011 176.314 176.300 0.005 0.000 1.127 17 D CA -0.031 53.957 54.000 -0.020 0.000 0.876 17 D CB 0.724 41.524 40.800 0.000 0.000 1.176 17 D HN 0.532 nan 8.370 nan 0.000 0.446 18 I N -1.927 118.631 120.570 -0.020 0.000 3.042 18 I HA 0.661 4.838 4.170 0.012 0.000 0.310 18 I C -0.393 175.704 176.117 -0.034 0.000 1.117 18 I CA -0.900 60.404 61.300 0.007 0.000 1.003 18 I CB 2.506 40.487 38.000 -0.031 0.000 1.228 18 I HN 0.207 nan 8.210 nan 0.000 0.443 19 T N 0.521 115.050 114.554 -0.042 0.000 2.887 19 T HA 0.752 5.110 4.350 0.012 0.000 0.288 19 T C -0.806 173.822 174.700 -0.119 0.000 1.021 19 T CA -0.724 61.341 62.100 -0.058 0.000 1.000 19 T CB 1.802 70.650 68.868 -0.034 0.000 1.034 19 T HN 0.525 nan 8.240 nan 0.000 0.467 20 V N 2.700 122.553 119.914 -0.102 0.000 2.385 20 V HA 0.758 4.885 4.120 0.012 0.000 0.277 20 V C 0.855 176.996 176.094 0.078 0.000 1.012 20 V CA 0.445 62.643 62.300 -0.171 0.000 0.832 20 V CB 0.054 31.602 31.823 -0.458 0.000 1.028 20 V HN 1.635 nan 8.190 nan 0.000 0.436 21 G N 4.040 112.890 108.800 0.085 0.000 2.447 21 G HA2 -0.100 3.868 3.960 0.012 0.000 0.220 21 G HA3 -0.100 3.868 3.960 0.012 0.000 0.220 21 G C 0.841 175.802 174.900 0.101 0.000 1.261 21 G CA 0.238 45.435 45.100 0.162 0.000 1.000 21 G HN 1.072 nan 8.290 nan 0.000 0.515 22 S N 0.127 115.893 115.700 0.109 0.000 2.356 22 S HA -0.157 4.321 4.470 0.012 0.000 0.223 22 S C 1.620 176.250 174.600 0.051 0.000 1.032 22 S CA 2.127 60.367 58.200 0.066 0.000 1.005 22 S CB -0.391 62.846 63.200 0.061 0.000 0.867 22 S HN 1.582 nan 8.310 nan 0.000 0.449 23 N N 1.246 119.982 118.700 0.059 0.000 2.313 23 N HA 0.114 4.861 4.740 0.012 0.000 0.207 23 N C -0.491 175.044 175.510 0.042 0.000 1.141 23 N CA -0.105 52.968 53.050 0.039 0.000 0.830 23 N CB -0.699 37.803 38.487 0.025 0.000 1.008 23 N HN 0.472 nan 8.380 nan 0.000 0.481 24 K N 0.616 121.045 120.400 0.049 0.000 3.356 24 K HA -0.252 4.075 4.320 0.012 0.000 0.270 24 K C -0.733 175.888 176.600 0.034 0.000 0.901 24 K CA 0.560 56.865 56.287 0.031 0.000 0.688 24 K CB -1.476 31.030 32.500 0.010 0.000 1.460 24 K HN 0.599 nan 8.250 nan 0.000 0.458 25 Q N 1.042 120.885 119.800 0.071 0.000 2.286 25 Q HA 0.020 4.367 4.340 0.012 0.000 0.290 25 Q C -0.152 175.865 176.000 0.029 0.000 1.049 25 Q CA 0.646 56.490 55.803 0.068 0.000 0.923 25 Q CB 0.525 29.351 28.738 0.147 0.000 1.183 25 Q HN 0.117 nan 8.270 nan 0.000 0.383 26 K N 2.772 123.179 120.400 0.012 0.000 2.258 26 K HA 0.415 4.742 4.320 0.012 0.000 0.284 26 K C -0.873 175.715 176.600 -0.020 0.000 1.051 26 K CA -0.173 56.109 56.287 -0.009 0.000 0.923 26 K CB 0.599 33.094 32.500 -0.008 0.000 1.046 26 K HN 0.331 nan 8.250 nan 0.000 0.474 27 L N 1.341 122.536 121.223 -0.047 0.000 2.424 27 L HA 0.415 4.762 4.340 0.012 0.000 0.258 27 L C -0.646 176.172 176.870 -0.086 0.000 0.995 27 L CA -0.551 54.246 54.840 -0.071 0.000 0.821 27 L CB 2.672 44.669 42.059 -0.103 0.000 1.383 27 L HN 0.488 nan 8.230 nan 0.000 0.410 28 T N 1.684 116.179 114.554 -0.099 0.000 2.809 28 T HA 0.672 5.029 4.350 0.012 0.000 0.284 28 T C -0.836 173.772 174.700 -0.152 0.000 0.992 28 T CA -0.522 61.516 62.100 -0.103 0.000 0.957 28 T CB 1.371 70.194 68.868 -0.076 0.000 0.942 28 T HN 0.432 nan 8.240 nan 0.000 0.439 29 V N 1.141 120.948 119.914 -0.178 0.000 2.914 29 V HA 0.782 4.909 4.120 0.012 0.000 0.314 29 V C -0.023 175.947 176.094 -0.207 0.000 1.084 29 V CA -1.072 61.082 62.300 -0.244 0.000 0.963 29 V CB 1.613 33.254 31.823 -0.304 0.000 1.025 29 V HN 0.552 nan 8.190 nan 0.000 0.432 30 V N 4.607 124.386 119.914 -0.225 0.000 2.585 30 V HA 0.177 4.305 4.120 0.012 0.000 0.296 30 V C 0.415 176.410 176.094 -0.164 0.000 1.035 30 V CA -0.079 62.120 62.300 -0.169 0.000 1.084 30 V CB 0.855 32.575 31.823 -0.171 0.000 0.953 30 V HN 0.655 nan 8.190 nan 0.000 0.483 31 I N 4.585 125.077 120.570 -0.129 0.000 2.322 31 I HA 0.249 4.427 4.170 0.012 0.000 0.292 31 I C 0.012 176.046 176.117 -0.139 0.000 1.060 31 I CA 0.144 61.347 61.300 -0.163 0.000 1.309 31 I CB 0.734 38.627 38.000 -0.178 0.000 1.415 31 I HN 0.650 nan 8.210 nan 0.000 0.492 32 D N 4.250 124.566 120.400 -0.140 0.000 2.469 32 D HA 0.194 4.841 4.640 0.012 0.000 0.251 32 D C 1.079 177.324 176.300 -0.093 0.000 1.173 32 D CA -0.348 53.599 54.000 -0.088 0.000 0.882 32 D CB 1.231 42.004 40.800 -0.044 0.000 1.129 32 D HN 0.587 nan 8.370 nan 0.000 0.549 33 T N -0.153 114.325 114.554 -0.126 0.000 3.118 33 T HA 0.098 4.455 4.350 0.012 0.000 0.260 33 T C 1.646 176.341 174.700 -0.009 0.000 1.139 33 T CA 0.399 62.410 62.100 -0.149 0.000 1.085 33 T CB 0.150 68.810 68.868 -0.348 0.000 0.934 33 T HN 0.309 nan 8.240 nan 0.000 0.518 34 G N 0.976 109.801 108.800 0.042 0.000 2.985 34 G HA2 0.385 4.353 3.960 0.012 0.000 0.209 34 G HA3 0.385 4.353 3.960 0.012 0.000 0.209 34 G C 0.425 175.419 174.900 0.157 0.000 1.165 34 G CA 0.185 45.350 45.100 0.108 0.000 0.776 34 G HN 0.768 nan 8.290 nan 0.000 0.541 35 S N -1.997 113.799 115.700 0.161 0.000 2.705 35 S HA 0.632 5.109 4.470 0.012 0.000 0.280 35 S C 0.056 174.768 174.600 0.188 0.000 1.174 35 S CA -0.168 58.170 58.200 0.229 0.000 0.823 35 S CB 1.825 65.253 63.200 0.380 0.000 1.162 35 S HN -0.038 nan 8.310 nan 0.000 0.487 36 S N -0.113 115.726 115.700 0.231 0.000 2.733 36 S HA 0.364 4.841 4.470 0.012 0.000 0.247 36 S C -0.882 173.880 174.600 0.270 0.000 1.043 36 S CA -0.441 57.875 58.200 0.193 0.000 1.066 36 S CB -0.027 63.265 63.200 0.154 0.000 1.045 36 S HN 0.690 nan 8.310 nan 0.000 0.586 37 D N 1.688 122.324 120.400 0.393 0.000 2.269 37 D HA 0.476 5.123 4.640 0.012 0.000 0.244 37 D C -0.987 175.546 176.300 0.389 0.000 0.992 37 D CA -0.496 53.828 54.000 0.539 0.000 0.894 37 D CB 2.241 43.482 40.800 0.735 0.000 1.248 37 D HN 0.091 nan 8.370 nan 0.000 0.468 38 L N 3.043 124.478 121.223 0.353 0.000 2.296 38 L HA 0.544 4.892 4.340 0.012 0.000 0.286 38 L C -1.167 175.807 176.870 0.172 0.000 1.023 38 L CA -0.574 54.360 54.840 0.156 0.000 0.812 38 L CB 0.878 42.995 42.059 0.097 0.000 1.223 38 L HN 0.451 nan 8.230 nan 0.000 0.421 39 W N 5.754 127.021 121.300 -0.055 0.000 3.083 39 W HA 0.784 5.451 4.660 0.013 0.000 0.333 39 W C -1.840 174.621 176.519 -0.096 0.000 1.217 39 W CA -1.004 56.235 57.345 -0.176 0.000 1.170 39 W CB 1.034 30.279 29.460 -0.359 0.000 1.437 39 W HN 0.615 nan 8.180 nan 0.000 0.557 40 V N -1.127 118.983 119.914 0.327 0.000 3.007 40 V HA 0.682 4.809 4.120 0.012 0.000 0.311 40 V C -2.738 173.626 176.094 0.450 0.000 1.120 40 V CA -2.779 59.617 62.300 0.161 0.000 0.980 40 V CB 2.071 33.887 31.823 -0.013 0.000 1.033 40 V HN 0.403 nan 8.190 nan 0.000 0.429 41 P HA 0.300 nan 4.420 nan 0.000 0.285 41 P C -0.853 176.546 177.300 0.166 0.000 1.259 41 P CA 0.270 63.555 63.100 0.309 0.000 0.794 41 P CB 1.394 33.248 31.700 0.256 0.000 0.940 42 D N 1.313 121.779 120.400 0.110 0.000 2.358 42 D HA 0.070 4.717 4.640 0.012 0.000 0.244 42 D C 1.298 177.606 176.300 0.014 0.000 1.163 42 D CA -0.041 53.990 54.000 0.050 0.000 0.945 42 D CB 0.706 41.512 40.800 0.009 0.000 1.152 42 D HN 0.110 nan 8.370 nan 0.000 0.451 43 S N 0.112 115.798 115.700 -0.022 0.000 2.419 43 S HA -0.147 4.331 4.470 0.012 0.000 0.235 43 S C 0.945 175.529 174.600 -0.027 0.000 1.019 43 S CA 1.004 59.187 58.200 -0.029 0.000 0.982 43 S CB -0.087 63.082 63.200 -0.053 0.000 0.789 43 S HN 0.537 nan 8.310 nan 0.000 0.490 44 Q N 0.799 120.583 119.800 -0.027 0.000 2.237 44 Q HA 0.282 4.629 4.340 0.012 0.000 0.252 44 Q C -0.337 175.650 176.000 -0.022 0.000 0.877 44 Q CA -0.152 55.637 55.803 -0.024 0.000 1.011 44 Q CB 0.347 29.072 28.738 -0.022 0.000 1.118 44 Q HN 0.265 nan 8.270 nan 0.000 0.458 45 V N 1.274 121.175 119.914 -0.022 0.000 2.637 45 V HA 0.056 4.184 4.120 0.012 0.000 0.296 45 V C 0.038 176.102 176.094 -0.049 0.000 1.046 45 V CA 0.331 62.614 62.300 -0.028 0.000 1.066 45 V CB 1.617 33.431 31.823 -0.015 0.000 0.968 45 V HN 0.250 nan 8.190 nan 0.000 0.483 46 S N 6.852 122.523 115.700 -0.049 0.000 2.464 46 S HA 0.302 4.779 4.470 0.012 0.000 0.313 46 S C -0.042 174.512 174.600 -0.077 0.000 1.078 46 S CA -0.836 57.333 58.200 -0.051 0.000 1.096 46 S CB -0.680 62.503 63.200 -0.029 0.000 1.032 46 S HN 0.960 nan 8.310 nan 0.000 0.498 47 c N 4.309 122.823 118.600 -0.143 0.000 2.679 47 c HA 0.193 4.770 4.570 0.012 0.000 0.417 47 c C 0.775 174.844 174.090 -0.034 0.000 1.302 47 c CA -0.605 55.574 56.329 -0.251 0.000 1.973 47 c CB -0.480 41.635 42.510 -0.659 0.000 2.715 47 c HN 0.705 nan 8.230 nan 0.000 0.628 48 Q N 1.578 121.439 119.800 0.102 0.000 2.456 48 Q HA 0.558 4.906 4.340 0.012 0.000 0.234 48 Q C -0.095 176.089 176.000 0.305 0.000 1.061 48 Q CA 0.089 55.989 55.803 0.163 0.000 0.896 48 Q CB 0.889 29.695 28.738 0.114 0.000 1.233 48 Q HN 0.860 nan 8.270 nan 0.000 0.506 49 A N 1.732 124.709 122.820 0.260 0.000 2.386 49 A HA 0.990 5.317 4.320 0.012 0.000 0.308 49 A C -0.208 177.431 177.584 0.091 0.000 1.128 49 A CA -0.355 51.808 52.037 0.211 0.000 0.789 49 A CB 1.778 20.950 19.000 0.287 0.000 1.325 49 A HN 0.658 nan 8.150 nan 0.000 0.437 53 G N 2.027 110.831 108.800 0.006 0.000 2.165 53 G HA2 -0.298 3.670 3.960 0.012 0.000 0.226 53 G HA3 -0.298 3.670 3.960 0.012 0.000 0.226 53 G C -0.228 174.677 174.900 0.010 0.000 1.035 53 G CA 0.626 45.731 45.100 0.010 0.000 0.744 53 G HN 0.235 nan 8.290 nan 0.000 0.501 54 Q N 0.477 120.283 119.800 0.011 0.000 2.318 54 Q HA 0.496 4.844 4.340 0.012 0.000 0.222 54 Q C 0.310 176.345 176.000 0.059 0.000 1.003 54 Q CA -0.376 55.430 55.803 0.005 0.000 0.936 54 Q CB 0.651 29.362 28.738 -0.045 0.000 1.204 54 Q HN 0.188 nan 8.270 nan 0.000 0.524 55 D N 2.333 122.782 120.400 0.081 0.000 2.356 55 D HA 0.012 4.660 4.640 0.012 0.000 0.272 55 D C -1.632 174.801 176.300 0.223 0.000 1.337 55 D CA -1.400 52.678 54.000 0.130 0.000 0.970 55 D CB 0.815 41.697 40.800 0.137 0.000 1.092 55 D HN 0.412 nan 8.370 nan 0.000 0.516 56 P HA -0.111 nan 4.420 nan 0.000 0.229 56 P C -0.217 177.115 177.300 0.053 0.000 1.150 56 P CA 0.761 63.935 63.100 0.124 0.000 0.765 56 P CB 0.254 31.992 31.700 0.064 0.000 0.783 57 N N -0.991 117.739 118.700 0.051 0.000 2.282 57 N HA 0.114 4.862 4.740 0.012 0.000 0.240 57 N C 0.900 176.379 175.510 -0.050 0.000 1.182 57 N CA -0.430 52.595 53.050 -0.042 0.000 0.874 57 N CB -0.449 38.029 38.487 -0.014 0.000 1.126 57 N HN 0.079 nan 8.380 nan 0.000 0.516 58 F N 0.356 120.314 119.950 0.013 0.000 2.192 58 F HA -0.186 4.348 4.527 0.012 0.000 0.301 58 F C 1.993 177.806 175.800 0.021 0.000 1.079 58 F CA 0.328 58.335 58.000 0.011 0.000 1.303 58 F CB -1.037 37.968 39.000 0.009 0.000 1.024 58 F HN 0.153 nan 8.300 nan 0.000 0.494 59 c N 0.311 118.424 118.600 -0.811 0.000 2.576 59 c HA 0.291 4.868 4.570 0.012 0.000 0.267 59 c C 1.546 175.537 174.090 -0.166 0.000 1.364 59 c CA -0.347 55.692 56.329 -0.485 0.000 1.723 59 c CB -1.711 40.387 42.510 -0.687 0.000 1.778 59 c HN 0.525 nan 8.230 nan 0.000 0.572 60 K N 0.893 121.216 120.400 -0.128 0.000 2.399 60 K HA 0.173 4.501 4.320 0.012 0.000 0.204 60 K C 0.362 176.946 176.600 -0.027 0.000 1.023 60 K CA -0.119 56.132 56.287 -0.059 0.000 1.127 60 K CB -0.065 32.400 32.500 -0.060 0.000 0.856 60 K HN 0.339 nan 8.250 nan 0.000 0.514 61 N N 1.458 120.151 118.700 -0.012 0.000 2.314 61 N HA -0.005 4.742 4.740 0.012 0.000 0.200 61 N C -0.041 175.462 175.510 -0.012 0.000 1.135 61 N CA 0.513 53.561 53.050 -0.003 0.000 0.835 61 N CB 0.598 39.094 38.487 0.015 0.000 0.989 61 N HN 0.170 nan 8.380 nan 0.000 0.478 62 E N 0.323 120.509 120.200 -0.023 0.000 2.869 62 E HA 0.313 4.670 4.350 0.012 0.000 0.207 62 E C 0.504 177.077 176.600 -0.045 0.000 0.986 62 E CA -0.407 55.969 56.400 -0.040 0.000 1.131 62 E CB 0.416 30.081 29.700 -0.059 0.000 1.098 62 E HN 0.247 nan 8.360 nan 0.000 0.459 63 G N 1.395 110.178 108.800 -0.028 0.000 2.730 63 G HA2 -0.148 3.820 3.960 0.012 0.000 0.686 63 G HA3 -0.148 3.820 3.960 0.012 0.000 0.686 63 G C -0.010 174.887 174.900 -0.006 0.000 1.343 63 G CA -0.289 44.799 45.100 -0.019 0.000 0.826 63 G HN 0.314 nan 8.290 nan 0.000 0.582 64 T N -2.159 112.404 114.554 0.015 0.000 2.841 64 T HA 0.721 5.078 4.350 0.012 0.000 0.296 64 T C -1.209 173.553 174.700 0.105 0.000 1.166 64 T CA -0.340 61.789 62.100 0.048 0.000 1.007 64 T CB 2.395 71.279 68.868 0.025 0.000 1.253 64 T HN 2.088 nan 8.240 nan 0.000 0.511 65 Y N 0.369 120.653 120.300 -0.027 0.000 2.346 65 Y HA 0.696 5.254 4.550 0.012 0.000 0.332 65 Y C -0.963 174.910 175.900 -0.044 0.000 0.985 65 Y CA -0.729 57.354 58.100 -0.028 0.000 1.112 65 Y CB 2.188 40.643 38.460 -0.009 0.000 1.170 65 Y HN 0.844 nan 8.280 nan 0.000 0.447 66 S N 8.522 123.916 115.700 -0.510 0.000 2.596 66 S HA 0.339 4.817 4.470 0.012 0.000 0.318 66 S C -1.909 172.159 174.600 -0.886 0.000 1.097 66 S CA -1.743 56.122 58.200 -0.559 0.000 1.080 66 S CB 1.370 64.414 63.200 -0.261 0.000 0.991 66 S HN 0.662 nan 8.310 nan 0.000 0.471 67 P HA -0.123 nan 4.420 nan 0.000 0.219 67 P C 1.389 178.525 177.300 -0.272 0.000 1.146 67 P CA 1.046 63.718 63.100 -0.713 0.000 0.808 67 P CB -0.060 31.342 31.700 -0.497 0.000 0.779 68 S N -0.072 115.499 115.700 -0.215 0.000 2.474 68 S HA -0.062 4.415 4.470 0.012 0.000 0.235 68 S C 1.781 176.326 174.600 -0.093 0.000 0.997 68 S CA 1.265 59.405 58.200 -0.100 0.000 0.949 68 S CB -1.273 61.883 63.200 -0.074 0.000 0.766 68 S HN 0.308 nan 8.310 nan 0.000 0.517 69 S N -0.104 115.512 115.700 -0.141 0.000 2.539 69 S HA 0.333 4.810 4.470 0.012 0.000 0.221 69 S C 0.476 175.039 174.600 -0.061 0.000 0.987 69 S CA -0.181 57.965 58.200 -0.090 0.000 0.929 69 S CB 0.097 63.241 63.200 -0.094 0.000 0.832 69 S HN 0.373 nan 8.310 nan 0.000 0.492 70 S N 2.200 117.855 115.700 -0.075 0.000 2.422 70 S HA 0.413 4.891 4.470 0.012 0.000 0.308 70 S C 1.175 175.802 174.600 0.045 0.000 1.097 70 S CA -0.146 58.067 58.200 0.021 0.000 1.099 70 S CB 1.109 64.374 63.200 0.108 0.000 0.976 70 S HN 0.438 nan 8.310 nan 0.000 0.471 71 S N 3.669 119.400 115.700 0.051 0.000 2.423 71 S HA -0.101 4.377 4.470 0.012 0.000 0.231 71 S C 1.587 176.228 174.600 0.068 0.000 1.014 71 S CA 1.194 59.422 58.200 0.047 0.000 0.965 71 S CB -0.543 62.679 63.200 0.036 0.000 0.785 71 S HN 0.833 nan 8.310 nan 0.000 0.495 72 S N 1.668 117.427 115.700 0.099 0.000 2.548 72 S HA 0.172 4.650 4.470 0.012 0.000 0.215 72 S C 0.879 175.569 174.600 0.151 0.000 0.976 72 S CA 0.023 58.290 58.200 0.112 0.000 0.908 72 S CB -0.668 62.602 63.200 0.117 0.000 0.781 72 S HN 0.705 nan 8.310 nan 0.000 0.519 73 S N 1.285 117.103 115.700 0.198 0.000 2.563 73 S HA 0.141 4.618 4.470 0.012 0.000 0.294 73 S C -0.377 174.348 174.600 0.209 0.000 1.279 73 S CA -0.379 57.989 58.200 0.281 0.000 1.069 73 S CB 0.289 63.655 63.200 0.277 0.000 0.828 73 S HN 0.528 nan 8.310 nan 0.000 0.497 74 Q N 2.150 122.061 119.800 0.184 0.000 2.397 74 Q HA 0.289 4.636 4.340 0.012 0.000 0.260 74 Q C -0.843 175.081 176.000 -0.125 0.000 1.002 74 Q CA -0.500 55.325 55.803 0.037 0.000 0.716 74 Q CB 0.986 29.727 28.738 0.006 0.000 1.258 74 Q HN 0.835 nan 8.270 nan 0.000 0.477 75 N N 2.855 121.379 118.700 -0.293 0.000 2.458 75 N HA 0.025 4.772 4.740 0.012 0.000 0.258 75 N C -0.009 175.289 175.510 -0.353 0.000 1.219 75 N CA 0.548 53.185 53.050 -0.689 0.000 0.902 75 N CB 0.800 38.967 38.487 -0.534 0.000 1.076 75 N HN 0.691 nan 8.380 nan 0.000 0.455 76 L N 1.994 123.020 121.223 -0.328 0.000 2.728 76 L HA 0.148 4.495 4.340 0.012 0.000 0.238 76 L C 0.246 177.057 176.870 -0.099 0.000 1.143 76 L CA -0.113 54.631 54.840 -0.160 0.000 0.937 76 L CB -0.801 41.189 42.059 -0.116 0.000 1.225 76 L HN 0.701 nan 8.230 nan 0.000 0.507 77 N N -0.581 118.052 118.700 -0.112 0.000 2.727 77 N HA -0.213 4.534 4.740 0.012 0.000 0.249 77 N C -0.499 175.014 175.510 0.006 0.000 1.048 77 N CA 0.783 53.803 53.050 -0.050 0.000 0.714 77 N CB -2.160 36.299 38.487 -0.047 0.000 0.959 77 N HN 0.415 nan 8.380 nan 0.000 0.544 78 S N -2.672 113.066 115.700 0.064 0.000 2.572 78 S HA 0.724 5.201 4.470 0.012 0.000 0.274 78 S C -2.971 171.804 174.600 0.292 0.000 1.150 78 S CA -1.411 56.892 58.200 0.171 0.000 0.944 78 S CB 2.913 66.211 63.200 0.164 0.000 1.071 78 S HN 0.068 nan 8.310 nan 0.000 0.479 79 P HA 0.551 nan 4.420 nan 0.000 0.274 79 P C -1.068 176.338 177.300 0.177 0.000 1.256 79 P CA -0.458 62.737 63.100 0.159 0.000 0.795 79 P CB 0.336 32.086 31.700 0.084 0.000 1.038 80 F N -0.066 119.753 119.950 -0.218 0.000 2.588 80 F HA 0.624 5.160 4.527 0.015 0.000 0.310 80 F C -1.175 174.462 175.800 -0.271 0.000 1.082 80 F CA -0.243 57.503 58.000 -0.423 0.000 0.929 80 F CB 1.948 40.409 39.000 -0.897 0.000 1.254 80 F HN 0.437 nan 8.300 nan 0.000 0.455 81 S N 6.927 121.863 115.700 -1.274 0.000 2.586 81 S HA 0.598 5.075 4.470 0.012 0.000 0.296 81 S C -2.248 171.744 174.600 -1.013 0.000 1.120 81 S CA -0.602 57.014 58.200 -0.974 0.000 0.927 81 S CB 0.617 63.557 63.200 -0.432 0.000 1.114 81 S HN 0.968 nan 8.310 nan 0.000 0.453 82 I N 2.648 122.653 120.570 -0.942 0.000 2.865 82 I HA 0.660 4.838 4.170 0.012 0.000 0.302 82 I C -1.353 174.425 176.117 -0.564 0.000 1.140 82 I CA -0.617 60.248 61.300 -0.726 0.000 1.021 82 I CB 2.071 39.615 38.000 -0.760 0.000 1.233 82 I HN 0.836 nan 8.210 nan 0.000 0.427 83 E N 4.713 124.604 120.200 -0.515 0.000 2.293 83 E HA 0.404 4.762 4.350 0.012 0.000 0.270 83 E C -1.905 174.451 176.600 -0.407 0.000 0.879 83 E CA -0.641 55.551 56.400 -0.347 0.000 0.756 83 E CB 2.468 32.048 29.700 -0.200 0.000 1.208 83 E HN 0.327 nan 8.360 nan 0.000 0.428 84 Y N -0.440 119.843 120.300 -0.028 0.000 2.567 84 Y HA 0.359 4.917 4.550 0.013 0.000 0.333 84 Y C 1.584 177.436 175.900 -0.081 0.000 1.106 84 Y CA -0.480 57.608 58.100 -0.020 0.000 1.157 84 Y CB 1.234 39.718 38.460 0.040 0.000 1.277 84 Y HN 0.764 nan 8.280 nan 0.000 0.490 85 G N -0.082 108.757 108.800 0.065 0.000 2.462 85 G HA2 -0.258 3.710 3.960 0.012 0.000 0.220 85 G HA3 -0.258 3.710 3.960 0.012 0.000 0.220 85 G C 0.678 175.524 174.900 -0.089 0.000 1.121 85 G CA 1.191 46.218 45.100 -0.122 0.000 0.758 85 G HN 0.762 nan 8.290 nan 0.000 0.559 86 D N -1.149 119.251 120.400 0.001 0.000 2.328 86 D HA 0.268 4.916 4.640 0.012 0.000 0.226 86 D C 1.708 178.017 176.300 0.015 0.000 1.066 86 D CA 0.523 54.520 54.000 -0.005 0.000 0.861 86 D CB -0.419 40.391 40.800 0.017 0.000 0.912 86 D HN 0.412 nan 8.370 nan 0.000 0.521 87 G N 0.141 108.954 108.800 0.023 0.000 2.225 87 G HA2 -0.300 3.667 3.960 0.012 0.000 0.254 87 G HA3 -0.300 3.667 3.960 0.012 0.000 0.254 87 G C 0.589 175.522 174.900 0.055 0.000 0.988 87 G CA 0.530 45.642 45.100 0.020 0.000 0.625 87 G HN 0.803 nan 8.290 nan 0.000 0.527 88 T N -0.163 114.460 114.554 0.115 0.000 2.899 88 T HA 0.625 4.982 4.350 0.012 0.000 0.295 88 T C 0.386 175.199 174.700 0.188 0.000 1.033 88 T CA 0.970 63.166 62.100 0.159 0.000 1.084 88 T CB 1.898 70.886 68.868 0.200 0.000 0.979 88 T HN 1.561 nan 8.240 nan 0.000 0.532 89 T N -1.478 113.147 114.554 0.118 0.000 2.838 89 T HA 0.718 5.075 4.350 0.012 0.000 0.292 89 T C -0.925 173.734 174.700 -0.068 0.000 1.113 89 T CA -0.981 61.116 62.100 -0.004 0.000 1.008 89 T CB 1.721 70.538 68.868 -0.084 0.000 1.259 89 T HN 0.677 nan 8.240 nan 0.000 0.520 90 S N 1.071 116.624 115.700 -0.245 0.000 2.689 90 S HA 0.494 4.972 4.470 0.012 0.000 0.274 90 S C -1.625 172.745 174.600 -0.382 0.000 1.176 90 S CA -0.766 57.203 58.200 -0.385 0.000 1.014 90 S CB 1.616 64.348 63.200 -0.780 0.000 1.071 90 S HN 0.712 nan 8.310 nan 0.000 0.478 91 Q N 1.346 120.995 119.800 -0.252 0.000 2.333 91 Q HA 0.824 5.172 4.340 0.012 0.000 0.265 91 Q C 0.392 176.345 176.000 -0.077 0.000 0.989 91 Q CA -0.328 55.363 55.803 -0.186 0.000 0.842 91 Q CB 1.864 30.516 28.738 -0.143 0.000 1.262 91 Q HN 0.807 nan 8.270 nan 0.000 0.451 92 G N 0.148 108.964 108.800 0.027 0.000 2.846 92 G HA2 0.742 4.709 3.960 0.012 0.000 0.299 92 G HA3 0.742 4.709 3.960 0.012 0.000 0.299 92 G C -1.240 173.692 174.900 0.054 0.000 1.242 92 G CA -0.374 44.756 45.100 0.051 0.000 0.800 92 G HN 0.609 nan 8.290 nan 0.000 0.538 93 T N -2.770 111.816 114.554 0.055 0.000 2.893 93 T HA 0.529 4.887 4.350 0.012 0.000 0.293 93 T C -1.164 173.575 174.700 0.065 0.000 1.027 93 T CA -0.579 61.565 62.100 0.074 0.000 0.988 93 T CB 1.757 70.700 68.868 0.126 0.000 1.043 93 T HN 0.479 nan 8.240 nan 0.000 0.461 94 W N 1.739 123.074 121.300 0.059 0.000 2.181 94 W HA 0.522 5.188 4.660 0.011 0.000 0.335 94 W C -0.353 176.068 176.519 -0.163 0.000 1.310 94 W CA 0.085 57.403 57.345 -0.045 0.000 1.226 94 W CB 0.415 29.816 29.460 -0.098 0.000 1.155 94 W HN 0.647 nan 8.180 nan 0.000 0.565 95 Y N 0.831 121.139 120.300 0.014 0.000 2.705 95 Y HA 0.507 5.064 4.550 0.012 0.000 0.332 95 Y C -0.229 175.419 175.900 -0.421 0.000 1.157 95 Y CA -1.603 56.374 58.100 -0.203 0.000 1.091 95 Y CB 2.016 40.300 38.460 -0.293 0.000 1.301 95 Y HN 0.133 nan 8.280 nan 0.000 0.488 96 K N 0.965 121.222 120.400 -0.239 0.000 2.498 96 K HA 0.456 4.783 4.320 0.012 0.000 0.254 96 K C -1.787 174.716 176.600 -0.162 0.000 0.933 96 K CA -0.682 55.438 56.287 -0.279 0.000 0.806 96 K CB 2.568 35.006 32.500 -0.103 0.000 1.301 96 K HN 0.691 nan 8.250 nan 0.000 0.432 97 D N -0.227 120.189 120.400 0.027 0.000 2.879 97 D HA 0.194 4.841 4.640 0.012 0.000 0.346 97 D C -1.308 175.213 176.300 0.368 0.000 1.390 97 D CA -0.200 53.966 54.000 0.276 0.000 0.838 97 D CB 1.663 42.738 40.800 0.457 0.000 1.416 97 D HN 0.343 nan 8.370 nan 0.000 0.493 98 T N 1.102 115.807 114.554 0.253 0.000 2.875 98 T HA 0.597 4.954 4.350 0.012 0.000 0.284 98 T C -0.091 174.616 174.700 0.012 0.000 0.995 98 T CA -0.509 61.667 62.100 0.126 0.000 1.060 98 T CB 0.554 69.460 68.868 0.063 0.000 0.967 98 T HN 0.162 nan 8.240 nan 0.000 0.476 99 I N 2.081 122.612 120.570 -0.064 0.000 2.530 99 I HA 0.663 4.841 4.170 0.012 0.000 0.297 99 I C 0.594 176.590 176.117 -0.203 0.000 1.011 99 I CA -0.595 60.599 61.300 -0.177 0.000 1.107 99 I CB 1.650 39.536 38.000 -0.189 0.000 1.285 99 I HN 0.767 nan 8.210 nan 0.000 0.436 100 G N 4.914 113.603 108.800 -0.184 0.000 2.619 100 G HA2 0.867 4.835 3.960 0.012 0.000 0.296 100 G HA3 0.867 4.835 3.960 0.012 0.000 0.296 100 G C -1.573 173.244 174.900 -0.139 0.000 1.334 100 G CA -0.478 44.456 45.100 -0.278 0.000 0.934 100 G HN 0.557 nan 8.290 nan 0.000 0.476 101 F N -2.283 117.618 119.950 -0.081 0.000 2.804 101 F HA 0.543 5.078 4.527 0.013 0.000 0.320 101 F C 0.658 176.441 175.800 -0.027 0.000 1.135 101 F CA -0.720 57.246 58.000 -0.057 0.000 0.947 101 F CB 0.750 39.710 39.000 -0.068 0.000 1.260 101 F HN 1.764 nan 8.300 nan 0.000 0.447 102 G N 0.278 109.254 108.800 0.294 0.000 2.187 102 G HA2 0.233 4.200 3.960 0.012 0.000 0.261 102 G HA3 0.233 4.200 3.960 0.012 0.000 0.261 102 G C 1.553 176.500 174.900 0.079 0.000 1.000 102 G CA 1.454 46.682 45.100 0.213 0.000 0.718 102 G HN 2.991 nan 8.290 nan 0.000 0.519 103 G N -1.942 106.871 108.800 0.020 0.000 2.176 103 G HA2 -0.009 3.959 3.960 0.012 0.000 0.253 103 G HA3 -0.009 3.959 3.960 0.012 0.000 0.253 103 G C 0.468 175.328 174.900 -0.067 0.000 0.979 103 G CA 1.067 46.158 45.100 -0.015 0.000 0.641 103 G HN 2.211 nan 8.290 nan 0.000 0.530 104 I N -1.616 118.869 120.570 -0.143 0.000 3.237 104 I HA 0.983 5.161 4.170 0.012 0.000 0.308 104 I C 0.027 175.946 176.117 -0.329 0.000 1.093 104 I CA -1.202 59.973 61.300 -0.208 0.000 1.001 104 I CB 2.098 39.979 38.000 -0.198 0.000 1.245 104 I HN 0.420 nan 8.210 nan 0.000 0.485 105 S N 1.543 117.067 115.700 -0.294 0.000 2.556 105 S HA 0.857 5.335 4.470 0.012 0.000 0.271 105 S C -0.715 173.743 174.600 -0.237 0.000 1.135 105 S CA -0.753 57.275 58.200 -0.287 0.000 0.858 105 S CB 1.453 64.556 63.200 -0.163 0.000 1.114 105 S HN 0.920 nan 8.310 nan 0.000 0.468 106 I N -0.785 119.661 120.570 -0.205 0.000 2.582 106 I HA 0.721 4.899 4.170 0.012 0.000 0.292 106 I C -0.259 175.835 176.117 -0.038 0.000 1.066 106 I CA -0.834 60.398 61.300 -0.114 0.000 1.053 106 I CB 2.206 40.140 38.000 -0.110 0.000 1.241 106 I HN 0.699 nan 8.210 nan 0.000 0.421 107 T N 0.980 115.530 114.554 -0.006 0.000 2.922 107 T HA 0.391 4.748 4.350 0.012 0.000 0.285 107 T C 0.363 175.098 174.700 0.058 0.000 1.005 107 T CA -0.686 61.431 62.100 0.029 0.000 1.061 107 T CB 1.138 70.017 68.868 0.018 0.000 1.007 107 T HN 0.694 nan 8.240 nan 0.000 0.502 108 K N -0.241 120.207 120.400 0.078 0.000 3.177 108 K HA -0.190 4.137 4.320 0.012 0.000 0.266 108 K C -0.057 176.603 176.600 0.099 0.000 0.937 108 K CA 0.615 56.948 56.287 0.076 0.000 0.702 108 K CB -1.470 31.055 32.500 0.043 0.000 1.365 108 K HN 0.912 nan 8.250 nan 0.000 0.466 109 Q N 1.192 121.097 119.800 0.175 0.000 2.279 109 Q HA 0.148 4.496 4.340 0.012 0.000 0.256 109 Q C -0.131 176.049 176.000 0.299 0.000 0.937 109 Q CA -0.099 55.847 55.803 0.238 0.000 0.933 109 Q CB 1.020 29.910 28.738 0.253 0.000 1.189 109 Q HN 0.271 nan 8.270 nan 0.000 0.417 110 Q N 3.838 123.747 119.800 0.181 0.000 2.314 110 Q HA 0.493 4.841 4.340 0.012 0.000 0.258 110 Q C -1.289 174.888 176.000 0.294 0.000 0.954 110 Q CA -0.271 55.532 55.803 0.000 0.000 0.890 110 Q CB 0.332 28.843 28.738 -0.379 0.000 1.210 110 Q HN 0.626 nan 8.270 nan 0.000 0.410 111 F N 0.226 120.300 119.950 0.207 0.000 2.744 111 F HA 0.730 5.264 4.527 0.012 0.000 0.311 111 F C -1.594 174.224 175.800 0.030 0.000 1.144 111 F CA -1.209 56.897 58.000 0.178 0.000 0.938 111 F CB 0.445 39.460 39.000 0.025 0.000 1.292 111 F HN 0.523 nan 8.300 nan 0.000 0.444 112 A N 0.778 123.478 122.820 -0.201 0.000 2.293 112 A HA 0.530 4.857 4.320 0.012 0.000 0.302 112 A C -1.079 176.421 177.584 -0.141 0.000 1.119 112 A CA -0.356 51.323 52.037 -0.597 0.000 0.823 112 A CB 0.699 18.543 19.000 -1.927 0.000 1.097 112 A HN 0.852 nan 8.150 nan 0.000 0.491 113 D N 1.917 122.262 120.400 -0.092 0.000 2.440 113 D HA 0.421 5.069 4.640 0.012 0.000 0.239 113 D C -1.160 175.140 176.300 0.000 0.000 1.084 113 D CA -0.105 53.904 54.000 0.015 0.000 0.843 113 D CB 1.450 42.178 40.800 -0.119 0.000 1.097 113 D HN 0.156 nan 8.370 nan 0.000 0.531 114 V N 3.473 123.410 119.914 0.037 0.000 2.439 114 V HA 0.229 4.356 4.120 0.012 0.000 0.282 114 V C 1.526 177.610 176.094 -0.017 0.000 1.039 114 V CA -0.222 62.049 62.300 -0.048 0.000 0.913 114 V CB 1.463 33.133 31.823 -0.254 0.000 0.983 114 V HN 0.750 nan 8.190 nan 0.000 0.460 115 T N -0.765 113.767 114.554 -0.037 0.000 3.010 115 T HA 0.218 4.575 4.350 0.012 0.000 0.257 115 T C 0.535 175.209 174.700 -0.044 0.000 1.020 115 T CA 0.186 62.271 62.100 -0.026 0.000 0.938 115 T CB 0.438 69.301 68.868 -0.008 0.000 1.049 115 T HN 0.519 nan 8.240 nan 0.000 0.522 116 S N 0.372 116.029 115.700 -0.072 0.000 2.668 116 S HA 0.625 5.102 4.470 0.012 0.000 0.277 116 S C -1.223 173.314 174.600 -0.104 0.000 1.170 116 S CA -0.341 57.817 58.200 -0.070 0.000 0.994 116 S CB 1.783 64.949 63.200 -0.057 0.000 1.051 116 S HN 0.445 nan 8.310 nan 0.000 0.484 117 T N 1.446 115.953 114.554 -0.078 0.000 2.885 117 T HA 0.540 4.897 4.350 0.012 0.000 0.322 117 T C 0.141 174.869 174.700 0.047 0.000 1.387 117 T CA 0.011 62.072 62.100 -0.064 0.000 1.041 117 T CB 1.340 70.139 68.868 -0.114 0.000 1.287 117 T HN 0.752 nan 8.240 nan 0.000 0.491 118 S N 1.214 117.000 115.700 0.142 0.000 2.629 118 S HA 0.364 4.842 4.470 0.012 0.000 0.236 118 S C 0.193 175.027 174.600 0.391 0.000 1.010 118 S CA -0.305 58.075 58.200 0.300 0.000 0.981 118 S CB 0.086 63.402 63.200 0.193 0.000 0.919 118 S HN 0.530 nan 8.310 nan 0.000 0.514 119 V N 2.894 123.021 119.914 0.355 0.000 2.509 119 V HA 0.289 4.417 4.120 0.012 0.000 0.284 119 V C 0.792 177.135 176.094 0.415 0.000 1.047 119 V CA -0.537 61.996 62.300 0.387 0.000 0.952 119 V CB 1.126 33.260 31.823 0.519 0.000 0.988 119 V HN 0.134 nan 8.190 nan 0.000 0.469 120 D N 1.854 122.466 120.400 0.353 0.000 2.133 120 D HA -0.108 4.540 4.640 0.012 0.000 0.195 120 D C 0.955 177.343 176.300 0.147 0.000 0.997 120 D CA 1.570 55.759 54.000 0.314 0.000 0.840 120 D CB 0.227 41.135 40.800 0.180 0.000 0.947 120 D HN 0.868 nan 8.370 nan 0.000 0.452 121 Q N -1.661 118.178 119.800 0.065 0.000 2.707 121 Q HA 0.555 4.902 4.340 0.012 0.000 0.307 121 Q C 0.027 175.781 176.000 -0.409 0.000 0.934 121 Q CA -1.090 54.657 55.803 -0.093 0.000 0.753 121 Q CB 0.912 29.576 28.738 -0.123 0.000 1.478 121 Q HN -0.004 nan 8.270 nan 0.000 0.458 122 G N 0.567 108.971 108.800 -0.659 0.000 2.636 122 G HA2 0.433 4.400 3.960 0.012 0.000 0.246 122 G HA3 0.433 4.400 3.960 0.012 0.000 0.246 122 G C -0.385 173.899 174.900 -1.026 0.000 1.216 122 G CA -0.354 43.936 45.100 -1.350 0.000 0.854 122 G HN 0.394 nan 8.290 nan 0.000 0.572 123 I N 0.467 120.288 120.570 -1.249 0.000 2.647 123 I HA 0.275 4.452 4.170 0.012 0.000 0.295 123 I C -0.917 174.971 176.117 -0.381 0.000 1.078 123 I CA -0.969 59.967 61.300 -0.607 0.000 1.048 123 I CB 1.757 39.541 38.000 -0.360 0.000 1.239 123 I HN 0.334 nan 8.210 nan 0.000 0.421 124 L N 5.186 126.269 121.223 -0.234 0.000 2.335 124 L HA 0.654 5.001 4.340 0.012 0.000 0.268 124 L C 0.196 177.019 176.870 -0.077 0.000 1.037 124 L CA -0.136 54.615 54.840 -0.149 0.000 0.895 124 L CB 0.659 42.598 42.059 -0.200 0.000 1.266 124 L HN 0.661 nan 8.230 nan 0.000 0.439 125 G N 5.204 114.024 108.800 0.034 0.000 2.358 125 G HA2 0.426 4.393 3.960 0.012 0.000 0.273 125 G HA3 0.426 4.393 3.960 0.012 0.000 0.273 125 G C 0.488 175.408 174.900 0.033 0.000 1.215 125 G CA -0.272 44.873 45.100 0.075 0.000 0.910 125 G HN 0.899 nan 8.290 nan 0.000 0.467 126 I N 1.470 122.014 120.570 -0.044 0.000 3.856 126 I HA 0.417 4.594 4.170 0.012 0.000 0.330 126 I C 0.846 176.970 176.117 0.012 0.000 1.546 126 I CA -0.760 60.500 61.300 -0.067 0.000 1.132 126 I CB 0.454 38.278 38.000 -0.293 0.000 1.157 126 I HN 0.379 nan 8.210 nan 0.000 0.440 127 G N 0.726 109.541 108.800 0.025 0.000 2.509 127 G HA2 0.335 4.303 3.960 0.012 0.000 0.269 127 G HA3 0.335 4.303 3.960 0.012 0.000 0.269 127 G C -1.062 173.843 174.900 0.009 0.000 1.416 127 G CA -0.525 44.574 45.100 -0.002 0.000 1.052 127 G HN 0.204 nan 8.290 nan 0.000 0.542 128 Y N -0.439 119.907 120.300 0.076 0.000 2.442 128 Y HA 0.330 4.887 4.550 0.012 0.000 0.330 128 Y C 0.691 176.603 175.900 0.020 0.000 1.129 128 Y CA 0.075 58.201 58.100 0.045 0.000 1.365 128 Y CB 1.205 39.681 38.460 0.025 0.000 1.233 128 Y HN 0.196 nan 8.280 nan 0.000 0.529 129 K N 2.682 123.167 120.400 0.142 0.000 2.300 129 K HA 0.393 4.721 4.320 0.012 0.000 0.264 129 K C -0.631 175.986 176.600 0.029 0.000 1.083 129 K CA -0.093 56.194 56.287 0.001 0.000 0.958 129 K CB 0.449 32.795 32.500 -0.256 0.000 1.318 129 K HN 0.752 nan 8.250 nan 0.000 0.448 130 T N 1.324 115.931 114.554 0.088 0.000 2.711 130 T HA 0.286 4.643 4.350 0.012 0.000 0.302 130 T C -0.794 174.037 174.700 0.218 0.000 1.373 130 T CA -0.444 61.730 62.100 0.124 0.000 1.000 130 T CB 0.349 69.291 68.868 0.123 0.000 1.483 130 T HN 0.810 nan 8.240 nan 0.000 0.499 131 H N -0.155 118.925 119.070 0.016 0.000 2.958 131 H HA -0.106 4.456 4.556 0.011 0.000 0.274 131 H C 0.026 175.377 175.328 0.039 0.000 1.184 131 H CA 0.905 56.967 56.048 0.023 0.000 1.143 131 H CB -0.428 29.350 29.762 0.027 0.000 1.297 131 H HN 0.473 nan 8.280 nan 0.000 0.356 132 E N -0.681 119.588 120.200 0.117 0.000 2.562 132 E HA 0.384 4.741 4.350 0.012 0.000 0.214 132 E C 1.512 178.145 176.600 0.056 0.000 0.979 132 E CA 0.687 57.144 56.400 0.095 0.000 1.002 132 E CB 0.789 30.564 29.700 0.126 0.000 1.048 132 E HN 0.554 nan 8.360 nan 0.000 0.488 133 A N 1.806 124.643 122.820 0.028 0.000 5.483 133 A HA -0.422 3.905 4.320 0.012 0.000 0.309 133 A C 1.367 178.962 177.584 0.018 0.000 1.898 133 A CA 1.965 54.008 52.037 0.009 0.000 0.716 133 A CB -1.412 17.587 19.000 -0.001 0.000 1.309 133 A HN 0.253 nan 8.150 nan 0.000 0.380 134 E N -0.270 119.937 120.200 0.011 0.000 2.253 134 E HA -0.060 4.297 4.350 0.012 0.000 0.202 134 E C 1.809 178.413 176.600 0.006 0.000 1.014 134 E CA 1.855 58.258 56.400 0.005 0.000 0.823 134 E CB -0.555 29.146 29.700 0.002 0.000 0.736 134 E HN 1.034 nan 8.360 nan 0.000 0.478 135 G N -0.156 108.663 108.800 0.031 0.000 2.813 135 G HA2 -0.085 3.882 3.960 0.012 0.000 0.209 135 G HA3 -0.085 3.882 3.960 0.012 0.000 0.209 135 G C 0.210 175.172 174.900 0.103 0.000 1.150 135 G CA -0.322 44.806 45.100 0.047 0.000 0.785 135 G HN 0.190 nan 8.290 nan 0.000 0.535 136 N N -0.104 118.641 118.700 0.076 0.000 2.453 136 N HA 0.436 5.183 4.740 0.012 0.000 0.253 136 N C -0.712 174.864 175.510 0.109 0.000 1.252 136 N CA 0.227 53.309 53.050 0.053 0.000 0.917 136 N CB 0.446 38.948 38.487 0.024 0.000 1.117 136 N HN 0.472 nan 8.380 nan 0.000 0.442 137 Y N -2.037 118.243 120.300 -0.033 0.000 2.741 137 Y HA 0.284 4.841 4.550 0.012 0.000 0.339 137 Y C -1.964 173.942 175.900 0.010 0.000 1.226 137 Y CA -1.487 56.583 58.100 -0.051 0.000 1.072 137 Y CB 0.517 38.888 38.460 -0.149 0.000 1.331 137 Y HN 0.232 nan 8.280 nan 0.000 0.453 138 D N 3.170 123.649 120.400 0.131 0.000 2.344 138 D HA 0.130 4.777 4.640 0.012 0.000 0.253 138 D C -0.108 176.272 176.300 0.133 0.000 1.255 138 D CA 0.231 54.274 54.000 0.071 0.000 0.894 138 D CB 0.245 41.113 40.800 0.114 0.000 1.067 138 D HN 0.646 nan 8.370 nan 0.000 0.492 139 N N 0.806 119.466 118.700 -0.067 0.000 2.364 139 N HA -0.002 4.745 4.740 0.012 0.000 0.264 139 N C 1.177 176.769 175.510 0.137 0.000 1.263 139 N CA -0.627 52.474 53.050 0.085 0.000 0.959 139 N CB 0.225 38.690 38.487 -0.037 0.000 1.204 139 N HN 0.022 nan 8.380 nan 0.000 0.550 140 V N 0.257 120.260 119.914 0.148 0.000 2.278 140 V HA -0.182 3.945 4.120 0.012 0.000 0.251 140 V C -0.728 175.394 176.094 0.047 0.000 1.062 140 V CA 2.316 64.672 62.300 0.094 0.000 1.038 140 V CB -1.676 30.181 31.823 0.057 0.000 0.646 140 V HN 0.656 nan 8.190 nan 0.000 0.447 141 P HA -0.079 nan 4.420 nan 0.000 0.217 141 P C 1.916 179.278 177.300 0.103 0.000 1.150 141 P CA 1.076 64.240 63.100 0.107 0.000 0.832 141 P CB -0.041 31.795 31.700 0.226 0.000 0.787 142 V N -0.514 119.453 119.914 0.090 0.000 2.343 142 V HA -0.229 3.898 4.120 0.012 0.000 0.247 142 V C 2.214 178.349 176.094 0.068 0.000 1.051 142 V CA 2.487 64.835 62.300 0.080 0.000 1.036 142 V CB -1.659 30.203 31.823 0.066 0.000 0.654 142 V HN 0.201 nan 8.190 nan 0.000 0.451 143 T N 0.154 114.748 114.554 0.066 0.000 2.821 143 T HA -0.075 4.282 4.350 0.012 0.000 0.267 143 T C 1.898 176.614 174.700 0.026 0.000 1.046 143 T CA 1.193 63.325 62.100 0.052 0.000 1.139 143 T CB -0.242 68.665 68.868 0.065 0.000 0.871 143 T HN 0.281 nan 8.240 nan 0.000 0.454 144 L N 0.705 121.938 121.223 0.017 0.000 2.042 144 L HA -0.141 4.207 4.340 0.012 0.000 0.210 144 L C 2.698 179.586 176.870 0.030 0.000 1.076 144 L CA 1.445 56.284 54.840 -0.002 0.000 0.749 144 L CB -0.392 41.659 42.059 -0.013 0.000 0.893 144 L HN 0.222 nan 8.230 nan 0.000 0.432 145 K N -0.030 120.403 120.400 0.054 0.000 2.031 145 K HA -0.148 4.180 4.320 0.012 0.000 0.205 145 K C 1.903 178.529 176.600 0.043 0.000 1.049 145 K CA 1.249 57.571 56.287 0.059 0.000 0.939 145 K CB 0.042 32.585 32.500 0.072 0.000 0.717 145 K HN 0.227 nan 8.250 nan 0.000 0.438 146 N N 1.358 120.082 118.700 0.040 0.000 2.258 146 N HA -0.173 4.575 4.740 0.012 0.000 0.187 146 N C 0.756 176.280 175.510 0.023 0.000 1.012 146 N CA 1.241 54.311 53.050 0.033 0.000 0.870 146 N CB -0.009 38.500 38.487 0.036 0.000 0.977 146 N HN 0.433 nan 8.380 nan 0.000 0.434 147 Q N -0.964 118.845 119.800 0.015 0.000 2.204 147 Q HA 0.306 4.653 4.340 0.012 0.000 0.209 147 Q C 0.705 176.707 176.000 0.004 0.000 0.861 147 Q CA 0.127 55.933 55.803 0.004 0.000 0.971 147 Q CB 0.669 29.400 28.738 -0.011 0.000 1.095 147 Q HN 0.326 nan 8.270 nan 0.000 0.486 148 G N 1.294 110.103 108.800 0.015 0.000 2.189 148 G HA2 -0.334 3.634 3.960 0.012 0.000 0.267 148 G HA3 -0.334 3.634 3.960 0.012 0.000 0.267 148 G C 0.841 175.754 174.900 0.021 0.000 0.975 148 G CA 0.602 45.713 45.100 0.019 0.000 0.644 148 G HN 0.453 nan 8.290 nan 0.000 0.537 149 I N 0.780 121.358 120.570 0.014 0.000 2.361 149 I HA 0.077 4.254 4.170 0.012 0.000 0.251 149 I C 1.594 177.743 176.117 0.053 0.000 1.133 149 I CA 1.596 62.907 61.300 0.018 0.000 1.413 149 I CB -0.244 37.749 38.000 -0.011 0.000 1.073 149 I HN 0.547 nan 8.210 nan 0.000 0.424 150 I N -4.416 116.194 120.570 0.066 0.000 2.828 150 I HA 0.390 4.567 4.170 0.012 0.000 0.302 150 I C 0.687 176.850 176.117 0.077 0.000 1.101 150 I CA -0.613 60.745 61.300 0.096 0.000 1.031 150 I CB 1.994 40.084 38.000 0.149 0.000 1.231 150 I HN -0.343 nan 8.210 nan 0.000 0.427 151 S N 2.046 117.792 115.700 0.075 0.000 2.446 151 S HA 0.030 4.508 4.470 0.012 0.000 0.225 151 S C 0.358 174.996 174.600 0.064 0.000 1.016 151 S CA 0.671 58.907 58.200 0.060 0.000 0.943 151 S CB -0.224 63.007 63.200 0.053 0.000 0.786 151 S HN 0.761 nan 8.310 nan 0.000 0.508 152 K N 0.615 121.063 120.400 0.079 0.000 2.556 152 K HA 0.282 4.610 4.320 0.012 0.000 0.274 152 K C -1.429 175.232 176.600 0.101 0.000 0.966 152 K CA -0.749 55.584 56.287 0.077 0.000 0.865 152 K CB 0.782 33.319 32.500 0.061 0.000 1.444 152 K HN -0.079 nan 8.250 nan 0.000 0.433 153 N N 0.749 119.507 118.700 0.097 0.000 2.744 153 N HA 0.192 4.940 4.740 0.012 0.000 0.290 153 N C -1.251 174.306 175.510 0.079 0.000 1.206 153 N CA -0.117 53.005 53.050 0.121 0.000 1.119 153 N CB 0.162 38.714 38.487 0.108 0.000 1.449 153 N HN 0.605 nan 8.380 nan 0.000 0.514 154 A N 2.343 125.228 122.820 0.108 0.000 2.556 154 A HA 0.634 4.961 4.320 0.012 0.000 0.294 154 A C -1.750 175.898 177.584 0.107 0.000 1.091 154 A CA -0.646 51.375 52.037 -0.027 0.000 0.704 154 A CB 1.029 20.019 19.000 -0.016 0.000 1.300 154 A HN 0.548 nan 8.150 nan 0.000 0.406 155 Y N -1.657 118.681 120.300 0.065 0.000 2.552 155 Y HA 0.785 5.342 4.550 0.012 0.000 0.337 155 Y C -0.431 175.461 175.900 -0.012 0.000 1.094 155 Y CA -1.106 56.967 58.100 -0.044 0.000 1.028 155 Y CB 0.997 39.289 38.460 -0.280 0.000 1.321 155 Y HN 0.443 nan 8.280 nan 0.000 0.456 156 S N 2.390 118.161 115.700 0.120 0.000 2.509 156 S HA 0.674 5.151 4.470 0.012 0.000 0.297 156 S C -1.391 173.152 174.600 -0.096 0.000 1.118 156 S CA -0.626 57.593 58.200 0.032 0.000 1.074 156 S CB 1.473 64.778 63.200 0.175 0.000 1.038 156 S HN 0.667 nan 8.310 nan 0.000 0.498 157 L N 3.759 124.837 121.223 -0.241 0.000 2.325 157 L HA 0.558 4.905 4.340 0.012 0.000 0.281 157 L C -1.571 175.051 176.870 -0.415 0.000 1.004 157 L CA -0.487 54.215 54.840 -0.231 0.000 0.823 157 L CB 1.046 43.101 42.059 -0.007 0.000 1.236 157 L HN 0.731 nan 8.230 nan 0.000 0.415 158 Y N 5.342 125.409 120.300 -0.389 0.000 2.488 158 Y HA 0.392 4.950 4.550 0.013 0.000 0.330 158 Y C -0.086 175.684 175.900 -0.216 0.000 1.013 158 Y CA -0.689 57.258 58.100 -0.254 0.000 1.304 158 Y CB 0.988 39.442 38.460 -0.009 0.000 1.098 158 Y HN 0.634 nan 8.280 nan 0.000 0.498 159 L N 3.412 124.317 121.223 -0.530 0.000 2.313 159 L HA -0.043 4.304 4.340 0.012 0.000 0.214 159 L C 0.802 177.297 176.870 -0.626 0.000 1.119 159 L CA 0.709 55.108 54.840 -0.736 0.000 0.809 159 L CB -0.367 41.205 42.059 -0.813 0.000 0.933 159 L HN 0.799 nan 8.230 nan 0.000 0.449 160 N N -0.066 118.121 118.700 -0.856 0.000 6.584 160 N HA -0.198 4.550 4.740 0.012 0.000 0.411 160 N C -0.013 175.291 175.510 -0.344 0.000 0.981 160 N CA 0.749 53.389 53.050 -0.684 0.000 1.762 160 N CB -0.229 37.996 38.487 -0.437 0.000 0.760 160 N HN 0.258 nan 8.380 nan 0.000 0.447 161 S N 0.386 115.692 115.700 -0.657 0.000 2.576 161 S HA 0.126 4.603 4.470 0.012 0.000 0.272 161 S C 1.537 175.959 174.600 -0.296 0.000 1.352 161 S CA 0.548 58.296 58.200 -0.753 0.000 1.021 161 S CB 1.027 63.620 63.200 -1.012 0.000 0.887 161 S HN 0.726 nan 8.310 nan 0.000 0.542 162 R N 0.307 120.682 120.500 -0.209 0.000 2.117 162 R HA -0.162 4.186 4.340 0.012 0.000 0.243 162 R C 1.184 177.431 176.300 -0.087 0.000 1.143 162 R CA 1.769 57.809 56.100 -0.101 0.000 0.968 162 R CB -0.246 30.001 30.300 -0.088 0.000 0.863 162 R HN 0.665 nan 8.270 nan 0.000 0.444 163 Q N -0.622 119.111 119.800 -0.111 0.000 2.319 163 Q HA 0.298 4.645 4.340 0.012 0.000 0.202 163 Q C -0.305 175.650 176.000 -0.075 0.000 0.896 163 Q CA 0.394 56.148 55.803 -0.082 0.000 0.942 163 Q CB 0.996 29.691 28.738 -0.072 0.000 1.083 163 Q HN 0.324 nan 8.270 nan 0.000 0.510 164 A N -0.110 122.656 122.820 -0.089 0.000 2.483 164 A HA 0.136 4.464 4.320 0.012 0.000 0.238 164 A C 1.106 178.679 177.584 -0.019 0.000 1.070 164 A CA 0.312 52.313 52.037 -0.060 0.000 0.770 164 A CB 0.342 19.291 19.000 -0.084 0.000 1.008 164 A HN 0.263 nan 8.150 nan 0.000 0.497 165 T N 0.911 115.460 114.554 -0.008 0.000 2.904 165 T HA 0.092 4.449 4.350 0.012 0.000 0.267 165 T C 0.757 175.473 174.700 0.028 0.000 1.059 165 T CA 1.595 63.694 62.100 -0.003 0.000 1.137 165 T CB -0.361 68.507 68.868 -0.001 0.000 0.879 165 T HN 1.257 nan 8.240 nan 0.000 0.467 166 S N -1.263 114.471 115.700 0.056 0.000 2.587 166 S HA 0.703 5.181 4.470 0.012 0.000 0.269 166 S C -0.412 174.245 174.600 0.094 0.000 1.154 166 S CA -0.642 57.615 58.200 0.095 0.000 0.824 166 S CB 1.719 64.963 63.200 0.073 0.000 1.118 166 S HN 0.335 nan 8.310 nan 0.000 0.462 167 G N -0.471 108.382 108.800 0.089 0.000 3.247 167 G HA2 0.739 4.706 3.960 0.012 0.000 0.226 167 G HA3 0.739 4.706 3.960 0.012 0.000 0.226 167 G C -1.581 173.397 174.900 0.131 0.000 1.220 167 G CA -0.729 44.420 45.100 0.083 0.000 0.875 167 G HN 0.872 nan 8.290 nan 0.000 0.606 168 Q N -0.905 118.992 119.800 0.162 0.000 2.320 168 Q HA 0.547 4.894 4.340 0.012 0.000 0.272 168 Q C -1.972 174.033 176.000 0.010 0.000 1.023 168 Q CA -0.647 55.211 55.803 0.093 0.000 0.855 168 Q CB 2.768 31.586 28.738 0.133 0.000 1.367 168 Q HN 0.594 nan 8.270 nan 0.000 0.406 169 I N 4.401 124.917 120.570 -0.090 0.000 2.441 169 I HA 0.537 4.714 4.170 0.012 0.000 0.295 169 I C -1.363 174.631 176.117 -0.205 0.000 0.994 169 I CA -0.965 60.198 61.300 -0.229 0.000 1.144 169 I CB 1.046 38.776 38.000 -0.449 0.000 1.314 169 I HN 0.675 nan 8.210 nan 0.000 0.445 170 I N 7.962 128.436 120.570 -0.161 0.000 2.420 170 I HA 0.271 4.448 4.170 0.012 0.000 0.282 170 I C -0.919 175.181 176.117 -0.028 0.000 1.019 170 I CA -0.450 60.835 61.300 -0.026 0.000 1.130 170 I CB 0.986 39.038 38.000 0.087 0.000 1.262 170 I HN 0.410 nan 8.210 nan 0.000 0.454 171 F N 3.967 123.997 119.950 0.132 0.000 2.495 171 F HA 0.349 4.883 4.527 0.012 0.000 0.365 171 F C 1.594 177.485 175.800 0.153 0.000 1.090 171 F CA 0.497 58.601 58.000 0.172 0.000 1.235 171 F CB 0.894 39.990 39.000 0.159 0.000 1.119 171 F HN 0.739 nan 8.300 nan 0.000 0.562 172 G N 1.956 110.945 108.800 0.316 0.000 2.155 172 G HA2 -0.033 3.935 3.960 0.012 0.000 0.257 172 G HA3 -0.033 3.935 3.960 0.012 0.000 0.257 172 G C 0.181 175.169 174.900 0.147 0.000 0.983 172 G CA -0.006 45.217 45.100 0.204 0.000 0.676 172 G HN 1.312 nan 8.290 nan 0.000 0.528 173 G N -2.459 106.427 108.800 0.144 0.000 2.687 173 G HA2 0.776 4.743 3.960 0.012 0.000 0.291 173 G HA3 0.776 4.743 3.960 0.012 0.000 0.291 173 G C -1.305 173.675 174.900 0.133 0.000 1.420 173 G CA 0.136 45.306 45.100 0.116 0.000 0.796 173 G HN 1.518 nan 8.290 nan 0.000 0.485 174 V N -0.370 119.616 119.914 0.120 0.000 2.808 174 V HA 0.665 4.792 4.120 0.012 0.000 0.308 174 V C -1.673 174.449 176.094 0.048 0.000 1.099 174 V CA -0.847 61.550 62.300 0.162 0.000 0.920 174 V CB 2.166 34.078 31.823 0.149 0.000 1.014 174 V HN 0.701 nan 8.190 nan 0.000 0.425 175 D N 4.443 124.825 120.400 -0.029 0.000 2.467 175 D HA 0.305 4.952 4.640 0.012 0.000 0.220 175 D C 0.689 176.694 176.300 -0.493 0.000 1.103 175 D CA -0.135 53.736 54.000 -0.216 0.000 0.886 175 D CB 0.743 41.447 40.800 -0.161 0.000 1.025 175 D HN 0.639 nan 8.370 nan 0.000 0.514 176 N N 1.956 120.443 118.700 -0.355 0.000 2.609 176 N HA -0.083 4.664 4.740 0.012 0.000 0.190 176 N C 1.097 176.146 175.510 -0.768 0.000 1.157 176 N CA 0.199 52.926 53.050 -0.538 0.000 0.918 176 N CB 0.454 38.779 38.487 -0.269 0.000 0.978 176 N HN 0.414 nan 8.380 nan 0.000 0.448 177 A N 0.014 122.503 122.820 -0.552 0.000 2.238 177 A HA 0.108 4.436 4.320 0.012 0.000 0.210 177 A C 1.655 178.959 177.584 -0.467 0.000 1.179 177 A CA 0.424 52.192 52.037 -0.448 0.000 0.827 177 A CB 0.214 19.044 19.000 -0.283 0.000 0.856 177 A HN -0.063 nan 8.150 nan 0.000 0.488 178 K N -0.102 119.944 120.400 -0.589 0.000 2.520 178 K HA 0.249 4.577 4.320 0.012 0.000 0.205 178 K C -0.783 175.717 176.600 -0.167 0.000 1.035 178 K CA -0.010 56.031 56.287 -0.411 0.000 1.188 178 K CB -0.176 32.038 32.500 -0.477 0.000 0.894 178 K HN 0.711 nan 8.250 nan 0.000 0.497 179 Y N -3.686 116.478 120.300 -0.227 0.000 2.656 179 Y HA 0.580 5.138 4.550 0.013 0.000 0.334 179 Y C -0.747 175.086 175.900 -0.112 0.000 1.179 179 Y CA -1.953 56.069 58.100 -0.131 0.000 1.050 179 Y CB 0.537 38.934 38.460 -0.104 0.000 1.308 179 Y HN -0.100 nan 8.280 nan 0.000 0.456 180 S N 0.559 116.374 115.700 0.191 0.000 2.648 180 S HA 0.927 5.405 4.470 0.012 0.000 0.305 180 S C 0.316 175.032 174.600 0.193 0.000 1.094 180 S CA -0.308 57.958 58.200 0.109 0.000 0.983 180 S CB 1.222 64.444 63.200 0.036 0.000 1.101 180 S HN 2.514 nan 8.310 nan 0.000 0.514 181 G N 1.110 109.982 108.800 0.119 0.000 2.601 181 G HA2 -0.074 3.893 3.960 0.012 0.000 0.252 181 G HA3 -0.074 3.893 3.960 0.012 0.000 0.252 181 G C 0.028 175.003 174.900 0.126 0.000 1.294 181 G CA -0.020 45.138 45.100 0.096 0.000 0.912 181 G HN 2.056 nan 8.290 nan 0.000 0.574 182 T N -1.880 112.709 114.554 0.057 0.000 2.918 182 T HA 0.611 4.968 4.350 0.012 0.000 0.283 182 T C -0.047 174.595 174.700 -0.096 0.000 1.001 182 T CA -0.091 62.020 62.100 0.018 0.000 1.041 182 T CB 1.926 70.798 68.868 0.007 0.000 1.028 182 T HN 1.604 nan 8.240 nan 0.000 0.511 183 L N 2.496 123.618 121.223 -0.170 0.000 2.262 183 L HA 0.601 4.948 4.340 0.012 0.000 0.288 183 L C -1.045 175.731 176.870 -0.157 0.000 1.035 183 L CA -0.795 53.857 54.840 -0.313 0.000 0.820 183 L CB 0.099 41.884 42.059 -0.458 0.000 1.204 183 L HN 0.694 nan 8.230 nan 0.000 0.424 184 I N 5.398 125.888 120.570 -0.133 0.000 2.339 184 I HA 0.513 4.690 4.170 0.012 0.000 0.290 184 I C 0.298 176.358 176.117 -0.095 0.000 0.994 184 I CA -0.576 60.675 61.300 -0.080 0.000 1.191 184 I CB 1.692 39.669 38.000 -0.039 0.000 1.343 184 I HN 0.766 nan 8.210 nan 0.000 0.458 185 A N 8.186 130.963 122.820 -0.073 0.000 2.354 185 A HA 0.697 5.024 4.320 0.012 0.000 0.281 185 A C -0.477 177.075 177.584 -0.053 0.000 1.174 185 A CA -0.224 51.769 52.037 -0.075 0.000 0.828 185 A CB 0.129 19.097 19.000 -0.054 0.000 1.099 185 A HN 0.696 nan 8.150 nan 0.000 0.516 186 L N 4.006 125.187 121.223 -0.070 0.000 2.334 186 L HA 0.448 4.795 4.340 0.012 0.000 0.276 186 L C -2.372 174.486 176.870 -0.019 0.000 1.014 186 L CA -2.275 52.544 54.840 -0.034 0.000 0.815 186 L CB 2.127 44.154 42.059 -0.054 0.000 1.268 186 L HN 0.414 nan 8.230 nan 0.000 0.428 187 P HA 0.069 nan 4.420 nan 0.000 0.271 187 P C -0.605 176.721 177.300 0.043 0.000 1.216 187 P CA -0.255 62.860 63.100 0.025 0.000 0.771 187 P CB 0.738 32.454 31.700 0.027 0.000 0.864 188 V N 3.354 123.303 119.914 0.057 0.000 2.530 188 V HA 0.103 4.230 4.120 0.012 0.000 0.282 188 V C 1.370 177.511 176.094 0.079 0.000 1.048 188 V CA 0.254 62.607 62.300 0.088 0.000 0.997 188 V CB 0.734 32.648 31.823 0.152 0.000 0.987 188 V HN 0.686 nan 8.190 nan 0.000 0.477 189 T N 0.598 115.205 114.554 0.088 0.000 3.418 189 T HA 0.373 4.731 4.350 0.012 0.000 0.239 189 T C 0.221 174.951 174.700 0.050 0.000 0.905 189 T CA 0.152 62.296 62.100 0.074 0.000 0.929 189 T CB -0.127 68.803 68.868 0.104 0.000 1.121 189 T HN 0.626 nan 8.240 nan 0.000 0.608 190 S N 0.632 116.348 115.700 0.027 0.000 2.656 190 S HA 0.413 4.890 4.470 0.012 0.000 0.265 190 S C -1.453 173.065 174.600 -0.136 0.000 1.132 190 S CA -0.215 57.966 58.200 -0.032 0.000 0.819 190 S CB 1.075 64.276 63.200 0.001 0.000 1.119 190 S HN 0.466 nan 8.310 nan 0.000 0.476 191 D N 0.224 120.451 120.400 -0.289 0.000 2.556 191 D HA 0.177 4.825 4.640 0.012 0.000 0.237 191 D C 0.465 176.290 176.300 -0.791 0.000 1.296 191 D CA -0.065 53.574 54.000 -0.602 0.000 0.807 191 D CB -0.373 40.217 40.800 -0.350 0.000 1.084 191 D HN 0.485 nan 8.370 nan 0.000 0.510 192 N N 0.093 118.523 118.700 -0.451 0.000 2.129 192 N HA 0.037 4.785 4.740 0.012 0.000 0.222 192 N C -0.303 175.271 175.510 0.107 0.000 1.303 192 N CA 0.027 52.932 53.050 -0.243 0.000 0.897 192 N CB 1.096 39.261 38.487 -0.536 0.000 1.093 192 N HN 0.093 nan 8.380 nan 0.000 0.501 193 E N 0.666 120.959 120.200 0.155 0.000 2.293 193 E HA 0.383 4.740 4.350 0.012 0.000 0.270 193 E C -0.833 175.938 176.600 0.285 0.000 0.879 193 E CA -0.689 55.841 56.400 0.216 0.000 0.756 193 E CB 2.843 32.626 29.700 0.138 0.000 1.208 193 E HN 0.018 nan 8.360 nan 0.000 0.428 194 L N 3.387 124.759 121.223 0.249 0.000 2.423 194 L HA 0.268 4.615 4.340 0.012 0.000 0.249 194 L C 0.118 177.107 176.870 0.199 0.000 1.276 194 L CA 0.205 55.189 54.840 0.240 0.000 1.199 194 L CB -0.511 41.688 42.059 0.235 0.000 1.407 194 L HN 0.205 nan 8.230 nan 0.000 0.410 195 R N 2.496 123.097 120.500 0.167 0.000 2.664 195 R HA 0.781 5.128 4.340 0.012 0.000 0.286 195 R C -0.526 175.840 176.300 0.111 0.000 0.967 195 R CA -0.732 55.445 56.100 0.129 0.000 0.933 195 R CB 2.474 32.846 30.300 0.119 0.000 1.146 195 R HN 0.359 nan 8.270 nan 0.000 0.468 196 I N -2.468 118.167 120.570 0.108 0.000 3.074 196 I HA 0.432 4.609 4.170 0.012 0.000 0.310 196 I C -0.814 175.438 176.117 0.225 0.000 1.153 196 I CA -1.213 60.166 61.300 0.132 0.000 0.993 196 I CB 2.165 40.189 38.000 0.040 0.000 1.237 196 I HN 0.533 nan 8.210 nan 0.000 0.443 197 H N 2.931 122.106 119.070 0.176 0.000 2.690 197 H HA 0.546 5.109 4.556 0.012 0.000 0.314 197 H C -1.189 174.298 175.328 0.264 0.000 1.069 197 H CA -0.199 55.953 56.048 0.174 0.000 1.436 197 H CB 1.327 31.155 29.762 0.110 0.000 1.462 197 H HN 0.594 nan 8.280 nan 0.000 0.511 198 L N 5.642 126.717 121.223 -0.246 0.000 2.280 198 L HA 0.305 4.652 4.340 0.012 0.000 0.287 198 L C 0.081 176.715 176.870 -0.393 0.000 1.023 198 L CA -0.130 54.505 54.840 -0.342 0.000 0.819 198 L CB 1.024 42.908 42.059 -0.292 0.000 1.212 198 L HN 0.748 nan 8.230 nan 0.000 0.420 199 N N 1.917 120.495 118.700 -0.203 0.000 2.245 199 N HA 0.056 4.803 4.740 0.012 0.000 0.185 199 N C 0.108 175.538 175.510 -0.134 0.000 1.036 199 N CA 1.355 54.364 53.050 -0.068 0.000 0.857 199 N CB 0.179 38.691 38.487 0.043 0.000 1.015 199 N HN 0.787 nan 8.380 nan 0.000 0.436 200 T N -2.093 112.350 114.554 -0.185 0.000 2.896 200 T HA 0.623 4.981 4.350 0.012 0.000 0.297 200 T C -0.805 173.719 174.700 -0.292 0.000 1.108 200 T CA -0.779 61.201 62.100 -0.200 0.000 1.004 200 T CB 2.346 71.124 68.868 -0.151 0.000 1.159 200 T HN -0.203 nan 8.240 nan 0.000 0.499 201 V N 2.963 122.678 119.914 -0.330 0.000 2.325 201 V HA 0.428 4.555 4.120 0.012 0.000 0.280 201 V C -0.498 175.338 176.094 -0.431 0.000 1.016 201 V CA -1.006 60.994 62.300 -0.500 0.000 0.818 201 V CB 1.170 32.654 31.823 -0.565 0.000 1.019 201 V HN 0.793 nan 8.190 nan 0.000 0.434 202 K N 4.182 124.354 120.400 -0.381 0.000 2.285 202 K HA 0.620 4.947 4.320 0.012 0.000 0.286 202 K C -0.646 175.764 176.600 -0.316 0.000 1.072 202 K CA -0.199 55.919 56.287 -0.282 0.000 0.913 202 K CB 1.767 34.157 32.500 -0.183 0.000 1.067 202 K HN 0.421 nan 8.250 nan 0.000 0.479 203 V N 0.475 120.193 119.914 -0.326 0.000 2.808 203 V HA 0.398 4.525 4.120 0.012 0.000 0.308 203 V C 0.304 176.245 176.094 -0.256 0.000 1.099 203 V CA -1.108 60.983 62.300 -0.348 0.000 0.920 203 V CB 1.647 33.098 31.823 -0.619 0.000 1.014 203 V HN 0.798 nan 8.190 nan 0.000 0.425 204 A N 3.090 125.811 122.820 -0.166 0.000 2.665 204 A HA 0.053 4.381 4.320 0.012 0.000 0.301 204 A C 1.904 179.422 177.584 -0.109 0.000 1.509 204 A CA 1.740 53.709 52.037 -0.113 0.000 0.789 204 A CB -1.473 17.453 19.000 -0.123 0.000 1.024 204 A HN 2.877 nan 8.150 nan 0.000 0.460 205 G N -2.639 106.099 108.800 -0.104 0.000 2.225 205 G HA2 -0.293 3.675 3.960 0.012 0.000 0.254 205 G HA3 -0.293 3.675 3.960 0.012 0.000 0.254 205 G C 0.162 174.997 174.900 -0.108 0.000 0.988 205 G CA 0.963 46.009 45.100 -0.089 0.000 0.625 205 G HN 1.261 nan 8.290 nan 0.000 0.527 206 Q N 0.106 119.819 119.800 -0.146 0.000 2.256 206 Q HA 0.609 4.956 4.340 0.012 0.000 0.232 206 Q C -0.247 175.651 176.000 -0.171 0.000 0.965 206 Q CA 0.177 55.886 55.803 -0.157 0.000 0.908 206 Q CB 1.634 30.257 28.738 -0.190 0.000 1.209 206 Q HN 0.207 nan 8.270 nan 0.000 0.489 207 S N 1.500 117.108 115.700 -0.153 0.000 2.733 207 S HA 0.463 4.941 4.470 0.012 0.000 0.307 207 S C -0.892 173.611 174.600 -0.161 0.000 1.127 207 S CA -0.585 57.521 58.200 -0.156 0.000 1.097 207 S CB 0.178 63.309 63.200 -0.115 0.000 1.003 207 S HN 0.440 nan 8.310 nan 0.000 0.477 208 I N 4.664 125.111 120.570 -0.204 0.000 2.353 208 I HA 0.336 4.514 4.170 0.012 0.000 0.293 208 I C 0.304 176.324 176.117 -0.161 0.000 0.992 208 I CA -0.740 60.446 61.300 -0.191 0.000 1.268 208 I CB 1.115 38.967 38.000 -0.248 0.000 1.387 208 I HN 0.516 nan 8.210 nan 0.000 0.478 209 N N 4.894 123.522 118.700 -0.119 0.000 2.408 209 N HA 0.286 5.034 4.740 0.012 0.000 0.257 209 N C 0.284 175.740 175.510 -0.090 0.000 1.064 209 N CA -0.023 52.972 53.050 -0.092 0.000 0.952 209 N CB 2.110 40.560 38.487 -0.061 0.000 1.093 209 N HN 0.775 nan 8.380 nan 0.000 0.490 210 A N 2.290 125.048 122.820 -0.104 0.000 1.997 210 A HA 0.118 4.445 4.320 0.012 0.000 0.214 210 A C 0.495 178.022 177.584 -0.096 0.000 1.458 210 A CA 0.604 52.580 52.037 -0.102 0.000 0.692 210 A CB -0.370 18.547 19.000 -0.137 0.000 1.145 210 A HN 0.636 nan 8.150 nan 0.000 0.515 214 D N 2.619 122.988 120.400 -0.051 0.000 2.347 214 D HA 0.541 5.189 4.640 0.012 0.000 0.235 214 D C 0.260 176.585 176.300 0.043 0.000 1.149 214 D CA 0.128 54.144 54.000 0.026 0.000 0.850 214 D CB 1.736 42.590 40.800 0.089 0.000 1.061 214 D HN 1.111 nan 8.370 nan 0.000 0.487 215 V N 0.385 120.336 119.914 0.062 0.000 2.472 215 V HA 0.458 4.585 4.120 0.012 0.000 0.290 215 V C -0.062 176.089 176.094 0.096 0.000 1.037 215 V CA -1.151 61.194 62.300 0.075 0.000 0.908 215 V CB 1.618 33.473 31.823 0.054 0.000 0.985 215 V HN 0.280 nan 8.190 nan 0.000 0.454 216 L N 5.451 126.742 121.223 0.114 0.000 2.281 216 L HA 0.426 4.773 4.340 0.012 0.000 0.285 216 L C -0.067 176.887 176.870 0.139 0.000 1.074 216 L CA 0.016 54.940 54.840 0.139 0.000 0.817 216 L CB 0.548 42.703 42.059 0.160 0.000 1.168 216 L HN 0.693 nan 8.230 nan 0.000 0.434 217 L N 5.202 126.528 121.223 0.171 0.000 2.389 217 L HA 0.238 4.585 4.340 0.012 0.000 0.265 217 L C -0.402 176.629 176.870 0.268 0.000 1.167 217 L CA -0.220 54.747 54.840 0.212 0.000 1.045 217 L CB -0.045 42.130 42.059 0.194 0.000 1.351 217 L HN 0.628 nan 8.230 nan 0.000 0.419 218 D N 0.898 121.415 120.400 0.195 0.000 2.396 218 D HA 0.075 4.723 4.640 0.012 0.000 0.225 218 D C 1.311 177.685 176.300 0.122 0.000 1.121 218 D CA -0.207 53.881 54.000 0.147 0.000 0.853 218 D CB 1.472 42.356 40.800 0.141 0.000 1.043 218 D HN 0.435 nan 8.370 nan 0.000 0.500 219 S N 1.795 117.538 115.700 0.073 0.000 2.442 219 S HA -0.073 4.405 4.470 0.012 0.000 0.236 219 S C 1.751 176.387 174.600 0.060 0.000 1.007 219 S CA 0.664 58.889 58.200 0.042 0.000 0.965 219 S CB -0.068 63.103 63.200 -0.048 0.000 0.773 219 S HN 0.424 nan 8.310 nan 0.000 0.504 220 G N 0.379 109.202 108.800 0.040 0.000 3.314 220 G HA2 0.369 4.336 3.960 0.012 0.000 0.238 220 G HA3 0.369 4.336 3.960 0.012 0.000 0.238 220 G C -0.118 174.809 174.900 0.044 0.000 1.184 220 G CA -0.200 44.913 45.100 0.021 0.000 0.806 220 G HN 0.451 nan 8.290 nan 0.000 0.536 221 T N -0.129 114.480 114.554 0.091 0.000 2.824 221 T HA 0.343 4.701 4.350 0.012 0.000 0.282 221 T C 1.336 176.108 174.700 0.121 0.000 0.993 221 T CA -0.380 61.797 62.100 0.128 0.000 0.967 221 T CB 1.969 70.951 68.868 0.190 0.000 0.960 221 T HN -0.006 nan 8.240 nan 0.000 0.441 222 T N 3.341 117.960 114.554 0.107 0.000 2.701 222 T HA 0.043 4.400 4.350 0.012 0.000 0.263 222 T C 1.350 176.078 174.700 0.046 0.000 1.040 222 T CA 1.190 63.329 62.100 0.065 0.000 1.147 222 T CB -0.237 68.654 68.868 0.039 0.000 0.865 222 T HN 0.714 nan 8.240 nan 0.000 0.426 223 I N -1.388 119.199 120.570 0.028 0.000 4.412 223 I HA 0.567 4.745 4.170 0.012 0.000 0.217 223 I C -0.610 175.448 176.117 -0.098 0.000 1.248 223 I CA -1.015 60.242 61.300 -0.073 0.000 1.427 223 I CB 1.174 39.070 38.000 -0.174 0.000 1.430 223 I HN -0.242 nan 8.210 nan 0.000 0.486 224 T N 0.122 114.530 114.554 -0.243 0.000 2.893 224 T HA 0.635 4.992 4.350 0.012 0.000 0.293 224 T C -1.647 172.695 174.700 -0.598 0.000 1.027 224 T CA -0.219 61.813 62.100 -0.114 0.000 0.988 224 T CB 1.245 70.346 68.868 0.389 0.000 1.043 224 T HN 0.414 nan 8.240 nan 0.000 0.461 225 Y N 1.585 121.831 120.300 -0.090 0.000 2.421 225 Y HA 0.677 5.236 4.550 0.015 0.000 0.339 225 Y C -0.469 175.355 175.900 -0.126 0.000 0.996 225 Y CA -1.098 56.837 58.100 -0.275 0.000 1.046 225 Y CB 1.453 39.849 38.460 -0.107 0.000 1.226 225 Y HN 0.365 nan 8.280 nan 0.000 0.445 226 L N 2.822 124.030 121.223 -0.026 0.000 2.333 226 L HA 0.483 4.830 4.340 0.012 0.000 0.263 226 L C -0.394 176.541 176.870 0.108 0.000 1.014 226 L CA -1.367 53.553 54.840 0.132 0.000 0.820 226 L CB 2.321 44.547 42.059 0.278 0.000 1.352 226 L HN 0.666 nan 8.230 nan 0.000 0.421 227 Q N 1.634 121.486 119.800 0.087 0.000 2.428 227 Q HA -0.027 4.320 4.340 0.012 0.000 0.276 227 Q C 0.644 176.690 176.000 0.078 0.000 1.059 227 Q CA -0.223 55.618 55.803 0.063 0.000 0.923 227 Q CB 0.935 29.690 28.738 0.028 0.000 1.283 227 Q HN 0.639 nan 8.270 nan 0.000 0.447 228 Q N 2.627 122.469 119.800 0.071 0.000 2.065 228 Q HA -0.265 4.082 4.340 0.012 0.000 0.213 228 Q C 1.757 177.795 176.000 0.062 0.000 1.012 228 Q CA 2.847 58.696 55.803 0.076 0.000 0.876 228 Q CB -0.957 27.820 28.738 0.064 0.000 0.954 228 Q HN 1.001 nan 8.270 nan 0.000 0.413 229 G N -0.286 108.538 108.800 0.040 0.000 2.469 229 G HA2 -0.203 3.764 3.960 0.012 0.000 0.220 229 G HA3 -0.203 3.764 3.960 0.012 0.000 0.220 229 G C 1.462 176.370 174.900 0.013 0.000 1.136 229 G CA 1.303 46.415 45.100 0.021 0.000 0.759 229 G HN 0.346 nan 8.290 nan 0.000 0.562 230 V N 0.832 120.763 119.914 0.028 0.000 2.426 230 V HA 0.126 4.253 4.120 0.012 0.000 0.242 230 V C 3.205 179.331 176.094 0.054 0.000 1.036 230 V CA 1.449 63.758 62.300 0.016 0.000 1.044 230 V CB -0.543 31.296 31.823 0.027 0.000 0.688 230 V HN 0.434 nan 8.190 nan 0.000 0.462 231 A N 0.244 123.163 122.820 0.165 0.000 1.908 231 A HA -0.288 4.039 4.320 0.012 0.000 0.218 231 A C 1.919 179.600 177.584 0.163 0.000 1.181 231 A CA 2.242 54.483 52.037 0.340 0.000 0.627 231 A CB -0.688 18.504 19.000 0.320 0.000 0.818 231 A HN 0.521 nan 8.150 nan 0.000 0.445 232 D N -0.532 119.912 120.400 0.074 0.000 2.178 232 D HA -0.136 4.512 4.640 0.012 0.000 0.201 232 D C 2.213 178.474 176.300 -0.065 0.000 0.980 232 D CA 1.385 55.392 54.000 0.011 0.000 0.842 232 D CB -0.275 40.540 40.800 0.025 0.000 0.948 232 D HN 0.680 nan 8.370 nan 0.000 0.472 233 Q N -0.156 119.589 119.800 -0.092 0.000 2.096 233 Q HA -0.023 4.325 4.340 0.012 0.000 0.197 233 Q C 2.380 178.213 176.000 -0.277 0.000 0.964 233 Q CA 0.566 56.275 55.803 -0.157 0.000 0.838 233 Q CB 0.173 28.822 28.738 -0.147 0.000 0.906 233 Q HN 0.132 nan 8.270 nan 0.000 0.444 234 V N 1.353 121.053 119.914 -0.356 0.000 2.295 234 V HA -0.265 3.862 4.120 0.012 0.000 0.246 234 V C 2.174 177.888 176.094 -0.633 0.000 1.049 234 V CA 1.624 63.520 62.300 -0.673 0.000 1.024 234 V CB -0.469 30.787 31.823 -0.945 0.000 0.648 234 V HN 0.331 nan 8.190 nan 0.000 0.447 235 I N 0.100 120.448 120.570 -0.371 0.000 2.208 235 I HA -0.276 3.902 4.170 0.012 0.000 0.245 235 I C 2.712 178.717 176.117 -0.188 0.000 1.097 235 I CA 1.972 63.124 61.300 -0.246 0.000 1.363 235 I CB -0.464 37.311 38.000 -0.376 0.000 1.051 235 I HN 0.339 nan 8.210 nan 0.000 0.413 236 S N 0.475 116.062 115.700 -0.189 0.000 2.383 236 S HA -0.137 4.340 4.470 0.012 0.000 0.227 236 S C 2.203 176.708 174.600 -0.159 0.000 1.026 236 S CA 1.241 59.362 58.200 -0.132 0.000 0.981 236 S CB -0.212 62.922 63.200 -0.110 0.000 0.818 236 S HN 0.462 nan 8.310 nan 0.000 0.472 237 A N 0.132 122.780 122.820 -0.287 0.000 1.972 237 A HA 0.074 4.402 4.320 0.012 0.000 0.219 237 A C 1.610 179.032 177.584 -0.269 0.000 1.169 237 A CA 1.180 53.013 52.037 -0.341 0.000 0.635 237 A CB -0.755 17.920 19.000 -0.540 0.000 0.810 237 A HN 0.611 nan 8.150 nan 0.000 0.446 238 F N -0.663 119.164 119.950 -0.205 0.000 2.789 238 F HA 0.147 4.681 4.527 0.011 0.000 0.300 238 F C 0.760 176.503 175.800 -0.095 0.000 1.132 238 F CA 0.063 57.967 58.000 -0.159 0.000 1.404 238 F CB -1.025 37.859 39.000 -0.192 0.000 1.114 238 F HN 0.368 nan 8.300 nan 0.000 0.584 239 N N -0.719 118.023 118.700 0.069 0.000 2.754 239 N HA -0.153 4.594 4.740 0.012 0.000 0.248 239 N C 0.587 176.136 175.510 0.066 0.000 1.093 239 N CA 0.101 53.177 53.050 0.044 0.000 0.699 239 N CB -1.230 37.282 38.487 0.042 0.000 1.016 239 N HN 0.357 nan 8.380 nan 0.000 0.552 240 G N 0.327 109.164 108.800 0.062 0.000 2.340 240 G HA2 0.170 4.137 3.960 0.012 0.000 0.245 240 G HA3 0.170 4.137 3.960 0.012 0.000 0.245 240 G C -0.006 175.007 174.900 0.187 0.000 1.294 240 G CA -0.090 45.071 45.100 0.101 0.000 0.896 240 G HN 0.134 nan 8.290 nan 0.000 0.522 241 Q N 1.740 121.654 119.800 0.190 0.000 2.372 241 Q HA 0.182 4.530 4.340 0.012 0.000 0.259 241 Q C 0.208 176.223 176.000 0.025 0.000 0.993 241 Q CA -0.475 55.393 55.803 0.107 0.000 0.854 241 Q CB 2.177 30.936 28.738 0.035 0.000 1.231 241 Q HN 0.852 nan 8.270 nan 0.000 0.462 242 E N 1.609 121.816 120.200 0.012 0.000 2.508 242 E HA 0.068 4.425 4.350 0.012 0.000 0.266 242 E C -0.556 175.774 176.600 -0.450 0.000 1.010 242 E CA 0.667 56.858 56.400 -0.349 0.000 0.955 242 E CB 0.605 30.198 29.700 -0.178 0.000 0.946 242 E HN 0.556 nan 8.360 nan 0.000 0.454 243 T N 2.283 116.358 114.554 -0.798 0.000 2.775 243 T HA 0.451 4.809 4.350 0.012 0.000 0.320 243 T C -2.103 172.135 174.700 -0.770 0.000 1.597 243 T CA -0.591 61.125 62.100 -0.640 0.000 1.022 243 T CB 0.268 68.705 68.868 -0.718 0.000 1.485 243 T HN 0.390 nan 8.240 nan 0.000 0.494 244 Y N 1.521 121.726 120.300 -0.159 0.000 2.512 244 Y HA 0.491 5.047 4.550 0.010 0.000 0.348 244 Y C 0.493 176.492 175.900 0.165 0.000 0.990 244 Y CA -0.948 57.172 58.100 0.033 0.000 1.033 244 Y CB 1.437 39.895 38.460 -0.003 0.000 1.259 244 Y HN 0.802 nan 8.280 nan 0.000 0.461 245 D N 0.749 121.357 120.400 0.347 0.000 2.301 245 D HA 0.327 4.974 4.640 0.012 0.000 0.287 245 D C 1.082 177.456 176.300 0.123 0.000 1.179 245 D CA 0.167 54.287 54.000 0.200 0.000 1.060 245 D CB -0.219 40.627 40.800 0.078 0.000 1.135 245 D HN 0.498 nan 8.370 nan 0.000 0.531 246 A N -1.206 121.652 122.820 0.063 0.000 1.997 246 A HA -0.001 4.327 4.320 0.012 0.000 0.212 246 A C 1.740 179.344 177.584 0.034 0.000 1.178 246 A CA 0.402 52.462 52.037 0.038 0.000 0.698 246 A CB -0.818 18.191 19.000 0.016 0.000 0.842 246 A HN 0.537 nan 8.150 nan 0.000 0.458 247 N N -0.563 118.160 118.700 0.038 0.000 2.461 247 N HA 0.148 4.895 4.740 0.012 0.000 0.188 247 N C 0.964 176.507 175.510 0.055 0.000 1.134 247 N CA 0.428 53.498 53.050 0.034 0.000 0.878 247 N CB 0.093 38.594 38.487 0.023 0.000 0.972 247 N HN 0.587 nan 8.380 nan 0.000 0.456 248 G N 1.057 109.908 108.800 0.085 0.000 2.162 248 G HA2 -0.284 3.683 3.960 0.012 0.000 0.260 248 G HA3 -0.284 3.683 3.960 0.012 0.000 0.260 248 G C -0.218 174.818 174.900 0.226 0.000 0.976 248 G CA -0.121 45.046 45.100 0.111 0.000 0.655 248 G HN 0.374 nan 8.290 nan 0.000 0.533 249 N N -0.045 118.770 118.700 0.192 0.000 2.497 249 N HA 0.475 5.222 4.740 0.012 0.000 0.268 249 N C 0.145 175.784 175.510 0.215 0.000 1.171 249 N CA -0.397 52.762 53.050 0.182 0.000 0.948 249 N CB 1.187 39.739 38.487 0.108 0.000 1.069 249 N HN 0.388 nan 8.380 nan 0.000 0.460 250 L N 4.583 125.866 121.223 0.101 0.000 2.319 250 L HA 0.500 4.848 4.340 0.012 0.000 0.280 250 L C -0.919 175.866 176.870 -0.141 0.000 1.099 250 L CA 0.050 54.737 54.840 -0.255 0.000 0.828 250 L CB -0.394 41.502 42.059 -0.272 0.000 1.150 250 L HN 0.553 nan 8.230 nan 0.000 0.442 251 F N 3.258 122.914 119.950 -0.491 0.000 2.715 251 F HA 0.707 5.240 4.527 0.011 0.000 0.318 251 F C -1.879 173.578 175.800 -0.572 0.000 1.141 251 F CA -1.206 56.589 58.000 -0.343 0.000 0.950 251 F CB 1.100 40.032 39.000 -0.113 0.000 1.374 251 F HN 0.355 nan 8.300 nan 0.000 0.477 252 Y N 1.692 121.927 120.300 -0.108 0.000 2.485 252 Y HA 0.648 5.204 4.550 0.011 0.000 0.345 252 Y C -0.849 174.986 175.900 -0.109 0.000 0.998 252 Y CA -1.189 56.792 58.100 -0.199 0.000 1.059 252 Y CB 1.736 40.195 38.460 -0.002 0.000 1.234 252 Y HN 0.389 nan 8.280 nan 0.000 0.461 253 L N 3.716 124.938 121.223 -0.002 0.000 2.334 253 L HA 0.752 5.100 4.340 0.012 0.000 0.275 253 L C -0.147 176.788 176.870 0.108 0.000 1.036 253 L CA -0.917 53.973 54.840 0.084 0.000 0.807 253 L CB 1.326 43.425 42.059 0.066 0.000 1.231 253 L HN 0.566 nan 8.230 nan 0.000 0.438 254 V N -1.866 118.107 119.914 0.098 0.000 3.188 254 V HA 0.540 4.668 4.120 0.012 0.000 0.305 254 V C -0.431 175.691 176.094 0.046 0.000 1.232 254 V CA -1.136 61.201 62.300 0.061 0.000 1.043 254 V CB 2.117 33.949 31.823 0.015 0.000 1.068 254 V HN 0.717 nan 8.190 nan 0.000 0.439 255 D N 0.073 120.492 120.400 0.031 0.000 2.443 255 D HA 0.103 4.751 4.640 0.012 0.000 0.239 255 D C 0.840 177.147 176.300 0.013 0.000 1.136 255 D CA 0.189 54.200 54.000 0.018 0.000 0.879 255 D CB 1.742 42.554 40.800 0.019 0.000 1.195 255 D HN 0.776 nan 8.370 nan 0.000 0.443 256 c N 2.728 121.331 118.600 0.005 0.000 2.472 256 c HA -0.008 4.570 4.570 0.012 0.000 0.278 256 c C 1.402 175.494 174.090 0.004 0.000 1.447 256 c CA -0.097 56.233 56.329 0.001 0.000 1.773 256 c CB -1.126 41.379 42.510 -0.009 0.000 1.793 256 c HN 0.511 nan 8.230 nan 0.000 0.544 257 N N 0.759 119.464 118.700 0.009 0.000 2.320 257 N HA 0.214 4.962 4.740 0.012 0.000 0.237 257 N C -0.119 175.407 175.510 0.027 0.000 1.129 257 N CA -0.011 53.048 53.050 0.015 0.000 0.854 257 N CB -0.167 38.327 38.487 0.011 0.000 1.083 257 N HN 0.473 nan 8.380 nan 0.000 0.504 258 L N 1.508 122.749 121.223 0.030 0.000 2.628 258 L HA -0.050 4.298 4.340 0.012 0.000 0.274 258 L C 0.750 177.661 176.870 0.068 0.000 1.209 258 L CA 0.636 55.507 54.840 0.051 0.000 0.930 258 L CB -0.056 42.019 42.059 0.027 0.000 1.183 258 L HN 0.263 nan 8.230 nan 0.000 0.492 259 S N 2.943 118.690 115.700 0.078 0.000 2.709 259 S HA 0.975 5.452 4.470 0.012 0.000 0.302 259 S C -0.138 174.518 174.600 0.094 0.000 1.127 259 S CA 0.024 58.270 58.200 0.077 0.000 0.905 259 S CB 2.360 65.592 63.200 0.053 0.000 1.151 259 S HN 1.173 nan 8.310 nan 0.000 0.510 260 G N 0.310 109.162 108.800 0.086 0.000 2.592 260 G HA2 0.282 4.249 3.960 0.012 0.000 0.684 260 G HA3 0.282 4.249 3.960 0.012 0.000 0.684 260 G C -0.400 174.569 174.900 0.115 0.000 1.291 260 G CA -0.251 44.898 45.100 0.081 0.000 0.891 260 G HN 2.106 nan 8.290 nan 0.000 0.544 261 S N -1.371 114.388 115.700 0.098 0.000 2.500 261 S HA 0.732 5.209 4.470 0.012 0.000 0.301 261 S C -0.374 174.288 174.600 0.104 0.000 1.092 261 S CA -0.147 58.132 58.200 0.132 0.000 1.030 261 S CB 2.070 65.335 63.200 0.110 0.000 1.031 261 S HN 1.693 nan 8.310 nan 0.000 0.483 262 V N 4.034 124.056 119.914 0.179 0.000 2.333 262 V HA 0.382 4.510 4.120 0.012 0.000 0.274 262 V C -0.658 175.468 176.094 0.053 0.000 1.028 262 V CA -0.683 61.638 62.300 0.034 0.000 0.851 262 V CB 0.918 32.814 31.823 0.121 0.000 1.000 262 V HN 0.878 nan 8.190 nan 0.000 0.456 263 D N 4.655 124.985 120.400 -0.117 0.000 2.198 263 D HA 0.439 5.087 4.640 0.012 0.000 0.245 263 D C -0.666 175.503 176.300 -0.219 0.000 1.079 263 D CA 0.020 54.009 54.000 -0.019 0.000 0.854 263 D CB 1.581 42.367 40.800 -0.024 0.000 1.148 263 D HN 0.298 nan 8.370 nan 0.000 0.456 264 F N 1.095 121.093 119.950 0.081 0.000 2.375 264 F HA 0.465 4.998 4.527 0.011 0.000 0.361 264 F C 0.478 176.142 175.800 -0.227 0.000 1.117 264 F CA -0.949 56.991 58.000 -0.101 0.000 1.037 264 F CB 1.467 40.522 39.000 0.091 0.000 1.192 264 F HN 0.248 nan 8.300 nan 0.000 0.452 265 A N 5.066 127.733 122.820 -0.255 0.000 2.256 265 A HA 0.738 5.066 4.320 0.012 0.000 0.317 265 A C -0.814 176.580 177.584 -0.317 0.000 1.318 265 A CA -0.351 51.589 52.037 -0.162 0.000 0.894 265 A CB -0.032 18.924 19.000 -0.073 0.000 1.165 265 A HN 0.621 nan 8.150 nan 0.000 0.525 266 F N 0.430 120.446 119.950 0.111 0.000 2.363 266 F HA 0.403 4.937 4.527 0.012 0.000 0.332 266 F C 0.807 176.668 175.800 0.103 0.000 1.039 266 F CA -0.488 57.578 58.000 0.111 0.000 1.127 266 F CB 0.403 39.460 39.000 0.096 0.000 1.701 266 F HN 0.439 nan 8.300 nan 0.000 0.532 267 D N -0.323 120.273 120.400 0.327 0.000 2.414 267 D HA 0.145 4.793 4.640 0.012 0.000 0.251 267 D C -0.225 176.157 176.300 0.136 0.000 1.252 267 D CA -0.017 54.088 54.000 0.174 0.000 0.999 267 D CB 0.247 41.119 40.800 0.121 0.000 1.093 267 D HN 0.328 nan 8.370 nan 0.000 0.515 268 K N 0.732 121.180 120.400 0.079 0.000 3.071 268 K HA -0.247 4.080 4.320 0.012 0.000 0.262 268 K C -0.478 176.160 176.600 0.064 0.000 0.977 268 K CA 0.350 56.671 56.287 0.056 0.000 0.721 268 K CB -1.359 31.165 32.500 0.040 0.000 1.293 268 K HN 0.427 nan 8.250 nan 0.000 0.475 269 N N -2.643 116.101 118.700 0.072 0.000 2.681 269 N HA -0.227 4.520 4.740 0.012 0.000 0.250 269 N C -0.017 175.551 175.510 0.096 0.000 1.133 269 N CA 1.509 54.601 53.050 0.071 0.000 0.732 269 N CB -1.014 37.501 38.487 0.046 0.000 1.107 269 N HN 0.642 nan 8.380 nan 0.000 0.559 270 A N 0.526 123.430 122.820 0.140 0.000 2.362 270 A HA 0.447 4.775 4.320 0.012 0.000 0.276 270 A C 0.608 178.375 177.584 0.305 0.000 1.153 270 A CA -0.033 52.115 52.037 0.184 0.000 0.813 270 A CB 0.658 19.760 19.000 0.170 0.000 1.081 270 A HN 0.270 nan 8.150 nan 0.000 0.507 271 K N 2.940 123.496 120.400 0.260 0.000 2.468 271 K HA 0.590 4.917 4.320 0.012 0.000 0.252 271 K C -1.763 175.023 176.600 0.310 0.000 0.932 271 K CA -0.677 55.792 56.287 0.304 0.000 0.794 271 K CB 1.234 33.840 32.500 0.176 0.000 1.241 271 K HN 0.507 nan 8.250 nan 0.000 0.428 272 I N 2.884 123.724 120.570 0.451 0.000 2.418 272 I HA 0.225 4.403 4.170 0.012 0.000 0.287 272 I C -0.547 175.817 176.117 0.412 0.000 1.008 272 I CA -0.577 60.944 61.300 0.367 0.000 1.104 272 I CB 1.607 39.847 38.000 0.400 0.000 1.264 272 I HN 0.542 nan 8.210 nan 0.000 0.438 273 S N 5.414 121.267 115.700 0.254 0.000 2.457 273 S HA 0.631 5.109 4.470 0.012 0.000 0.289 273 S C -0.046 174.705 174.600 0.252 0.000 1.163 273 S CA -0.563 57.795 58.200 0.263 0.000 1.078 273 S CB 1.864 65.162 63.200 0.163 0.000 0.987 273 S HN 0.315 nan 8.310 nan 0.000 0.482 274 V N 5.287 125.432 119.914 0.384 0.000 2.459 274 V HA 0.388 4.515 4.120 0.012 0.000 0.295 274 V C -2.438 173.866 176.094 0.349 0.000 1.029 274 V CA -2.409 60.107 62.300 0.361 0.000 0.874 274 V CB 1.412 33.598 31.823 0.605 0.000 0.985 274 V HN 0.590 nan 8.190 nan 0.000 0.438 275 P HA 0.109 nan 4.420 nan 0.000 0.268 275 P C 0.647 178.116 177.300 0.281 0.000 1.204 275 P CA 0.114 63.333 63.100 0.199 0.000 0.768 275 P CB 0.865 32.639 31.700 0.124 0.000 0.842 276 A N 3.294 126.287 122.820 0.289 0.000 1.978 276 A HA -0.205 4.122 4.320 0.012 0.000 0.220 276 A C 2.115 179.846 177.584 0.244 0.000 1.170 276 A CA 2.235 54.494 52.037 0.371 0.000 0.636 276 A CB -1.651 17.511 19.000 0.269 0.000 0.810 276 A HN 0.610 nan 8.150 nan 0.000 0.448 277 S N -0.174 115.600 115.700 0.124 0.000 2.419 277 S HA -0.180 4.298 4.470 0.012 0.000 0.235 277 S C 1.466 176.052 174.600 -0.022 0.000 1.019 277 S CA 1.283 59.508 58.200 0.043 0.000 0.982 277 S CB -0.391 62.826 63.200 0.028 0.000 0.789 277 S HN 0.582 nan 8.310 nan 0.000 0.490 278 E N 0.530 120.682 120.200 -0.081 0.000 2.333 278 E HA -0.001 4.356 4.350 0.012 0.000 0.198 278 E C 0.342 176.659 176.600 -0.472 0.000 1.007 278 E CA 0.649 56.873 56.400 -0.293 0.000 0.845 278 E CB -0.230 29.212 29.700 -0.429 0.000 0.766 278 E HN 0.747 nan 8.360 nan 0.000 0.507 279 F N 0.391 120.316 119.950 -0.042 0.000 2.645 279 F HA 0.080 4.614 4.527 0.012 0.000 0.300 279 F C 0.918 176.612 175.800 -0.178 0.000 1.115 279 F CA -0.021 57.898 58.000 -0.135 0.000 1.355 279 F CB 0.352 39.140 39.000 -0.354 0.000 1.026 279 F HN -0.232 nan 8.300 nan 0.000 0.536 280 T N -1.638 112.903 114.554 -0.022 0.000 2.906 280 T HA 0.899 5.257 4.350 0.012 0.000 0.295 280 T C -0.755 173.937 174.700 -0.014 0.000 1.061 280 T CA -0.861 61.230 62.100 -0.014 0.000 1.000 280 T CB 2.329 71.186 68.868 -0.018 0.000 1.103 280 T HN 0.068 nan 8.240 nan 0.000 0.486 281 A N 2.137 124.957 122.820 -0.000 0.000 2.574 281 A HA 0.847 5.174 4.320 0.012 0.000 0.297 281 A C -3.235 174.331 177.584 -0.031 0.000 1.062 281 A CA -1.782 50.248 52.037 -0.011 0.000 0.686 281 A CB 1.105 20.102 19.000 -0.006 0.000 1.285 281 A HN 0.663 nan 8.150 nan 0.000 0.403 282 P HA 0.481 nan 4.420 nan 0.000 0.270 282 P C -0.885 176.214 177.300 -0.335 0.000 1.223 282 P CA 0.018 62.992 63.100 -0.209 0.000 0.785 282 P CB 0.455 32.007 31.700 -0.247 0.000 0.923 283 L N 1.689 122.648 121.223 -0.440 0.000 2.354 283 L HA 0.534 4.881 4.340 0.012 0.000 0.264 283 L C -0.776 175.709 176.870 -0.642 0.000 1.008 283 L CA -0.764 53.853 54.840 -0.371 0.000 0.819 283 L CB 1.467 43.468 42.059 -0.096 0.000 1.339 283 L HN 0.364 nan 8.230 nan 0.000 0.420 284 Y N -0.871 119.440 120.300 0.017 0.000 2.499 284 Y HA 0.439 4.996 4.550 0.012 0.000 0.347 284 Y C 0.587 176.489 175.900 0.005 0.000 0.987 284 Y CA -0.929 57.192 58.100 0.036 0.000 1.044 284 Y CB 2.199 40.662 38.460 0.006 0.000 1.245 284 Y HN 0.575 nan 8.280 nan 0.000 0.461 285 T N -2.527 112.144 114.554 0.195 0.000 2.766 285 T HA 0.078 4.435 4.350 0.012 0.000 0.295 285 T C 1.049 175.804 174.700 0.091 0.000 1.024 285 T CA -0.339 61.829 62.100 0.113 0.000 1.018 285 T CB 1.131 70.084 68.868 0.142 0.000 1.002 285 T HN 0.802 nan 8.240 nan 0.000 0.532 286 E N 0.749 120.978 120.200 0.049 0.000 2.153 286 E HA -0.177 4.180 4.350 0.012 0.000 0.194 286 E C 1.250 177.870 176.600 0.033 0.000 0.988 286 E CA 1.652 58.070 56.400 0.031 0.000 0.811 286 E CB -0.430 29.280 29.700 0.017 0.000 0.746 286 E HN 0.842 nan 8.360 nan 0.000 0.466 287 D N -1.044 119.383 120.400 0.045 0.000 2.413 287 D HA 0.133 4.781 4.640 0.012 0.000 0.237 287 D C 0.919 177.245 176.300 0.043 0.000 1.171 287 D CA 0.450 54.472 54.000 0.037 0.000 0.839 287 D CB -0.285 40.536 40.800 0.035 0.000 0.950 287 D HN 0.289 nan 8.370 nan 0.000 0.499 288 G N -0.077 108.756 108.800 0.055 0.000 2.147 288 G HA2 -0.262 3.705 3.960 0.012 0.000 0.244 288 G HA3 -0.262 3.705 3.960 0.012 0.000 0.244 288 G C -0.067 174.899 174.900 0.108 0.000 1.005 288 G CA -0.152 44.980 45.100 0.053 0.000 0.713 288 G HN 0.389 nan 8.290 nan 0.000 0.515 289 Q N -0.593 119.301 119.800 0.155 0.000 2.226 289 Q HA 0.600 4.948 4.340 0.012 0.000 0.256 289 Q C 0.538 176.689 176.000 0.252 0.000 0.962 289 Q CA -0.810 55.094 55.803 0.168 0.000 0.887 289 Q CB 1.977 30.787 28.738 0.119 0.000 1.282 289 Q HN 0.211 nan 8.270 nan 0.000 0.449 290 V N 2.481 122.520 119.914 0.208 0.000 2.521 290 V HA 0.003 4.131 4.120 0.012 0.000 0.286 290 V C 0.071 176.216 176.094 0.085 0.000 1.034 290 V CA -0.086 62.286 62.300 0.120 0.000 1.045 290 V CB -0.336 31.530 31.823 0.071 0.000 0.974 290 V HN 0.611 nan 8.190 nan 0.000 0.480 291 Y N 4.234 124.469 120.300 -0.109 0.000 2.379 291 Y HA 0.019 4.577 4.550 0.013 0.000 0.337 291 Y C 1.713 177.583 175.900 -0.050 0.000 1.238 291 Y CA -0.264 57.801 58.100 -0.058 0.000 1.405 291 Y CB 0.919 39.343 38.460 -0.060 0.000 1.310 291 Y HN 0.820 nan 8.280 nan 0.000 0.569 292 D N 1.626 121.657 120.400 -0.614 0.000 2.123 292 D HA -0.181 4.467 4.640 0.012 0.000 0.196 292 D C 0.253 176.392 176.300 -0.269 0.000 0.992 292 D CA 1.406 55.146 54.000 -0.434 0.000 0.833 292 D CB 0.081 40.571 40.800 -0.517 0.000 0.954 292 D HN 0.541 nan 8.370 nan 0.000 0.455 293 Q N -0.700 118.946 119.800 -0.255 0.000 2.576 293 Q HA 0.467 4.814 4.340 0.012 0.000 0.249 293 Q C -0.358 175.732 176.000 0.150 0.000 1.041 293 Q CA -0.580 55.229 55.803 0.010 0.000 0.928 293 Q CB 1.931 30.712 28.738 0.072 0.000 1.302 293 Q HN 0.141 nan 8.270 nan 0.000 0.504 294 c N -0.199 118.476 118.600 0.124 0.000 2.871 294 c HA 0.477 5.054 4.570 0.012 0.000 0.351 294 c C -0.199 173.989 174.090 0.164 0.000 1.338 294 c CA -0.464 55.929 56.329 0.106 0.000 1.686 294 c CB 2.242 44.775 42.510 0.039 0.000 2.135 294 c HN 0.724 nan 8.230 nan 0.000 0.476 295 Q N 0.667 120.558 119.800 0.152 0.000 2.266 295 Q HA 0.624 4.972 4.340 0.012 0.000 0.261 295 Q C -1.399 174.708 176.000 0.178 0.000 0.985 295 Q CA -0.550 55.404 55.803 0.251 0.000 0.873 295 Q CB 1.480 30.353 28.738 0.225 0.000 1.306 295 Q HN 0.664 nan 8.270 nan 0.000 0.447 296 L N 4.359 125.725 121.223 0.238 0.000 2.281 296 L HA 0.242 4.589 4.340 0.012 0.000 0.285 296 L C -0.723 176.270 176.870 0.204 0.000 1.074 296 L CA 0.278 55.218 54.840 0.167 0.000 0.817 296 L CB 0.616 42.794 42.059 0.199 0.000 1.168 296 L HN 0.715 nan 8.230 nan 0.000 0.434 297 L N 6.921 128.240 121.223 0.161 0.000 2.727 297 L HA 0.282 4.629 4.340 0.012 0.000 0.237 297 L C -0.804 176.229 176.870 0.271 0.000 1.370 297 L CA 0.023 54.948 54.840 0.142 0.000 1.248 297 L CB -0.905 41.183 42.059 0.049 0.000 1.556 297 L HN 0.537 nan 8.230 nan 0.000 0.420 298 F N -0.262 119.738 119.950 0.083 0.000 2.615 298 F HA 0.714 5.249 4.527 0.014 0.000 0.312 298 F C -0.080 175.762 175.800 0.070 0.000 1.119 298 F CA -0.508 57.532 58.000 0.067 0.000 0.979 298 F CB 1.606 40.708 39.000 0.169 0.000 1.266 298 F HN 0.004 nan 8.300 nan 0.000 0.444 299 G N 1.858 110.182 108.800 -0.793 0.000 2.921 299 G HA2 0.583 4.550 3.960 0.012 0.000 0.291 299 G HA3 0.583 4.550 3.960 0.012 0.000 0.291 299 G C -1.671 173.103 174.900 -0.210 0.000 1.370 299 G CA -0.870 44.131 45.100 -0.165 0.000 0.847 299 G HN 0.562 nan 8.290 nan 0.000 0.532 300 T N 0.343 114.976 114.554 0.132 0.000 2.779 300 T HA 0.672 5.029 4.350 0.012 0.000 0.280 300 T C -0.521 174.251 174.700 0.120 0.000 0.987 300 T CA -0.294 61.870 62.100 0.107 0.000 0.966 300 T CB 1.251 70.206 68.868 0.144 0.000 0.933 300 T HN 0.805 nan 8.240 nan 0.000 0.442 301 S N 1.535 117.298 115.700 0.105 0.000 2.560 301 S HA 0.230 4.707 4.470 0.012 0.000 0.283 301 S C -0.263 174.396 174.600 0.099 0.000 1.141 301 S CA -0.686 57.573 58.200 0.099 0.000 0.902 301 S CB 1.244 64.465 63.200 0.034 0.000 1.104 301 S HN 0.574 nan 8.310 nan 0.000 0.454 302 D N 2.262 122.694 120.400 0.052 0.000 2.350 302 D HA 0.020 4.667 4.640 0.012 0.000 0.216 302 D C 0.800 176.998 176.300 -0.170 0.000 0.968 302 D CA 1.038 54.993 54.000 -0.076 0.000 0.894 302 D CB -0.058 40.646 40.800 -0.161 0.000 0.909 302 D HN 0.660 nan 8.370 nan 0.000 0.520 303 Y N 0.914 121.223 120.300 0.016 0.000 2.616 303 Y HA -0.028 4.526 4.550 0.007 0.000 0.296 303 Y C 0.470 176.404 175.900 0.055 0.000 1.154 303 Y CA 0.067 58.184 58.100 0.028 0.000 1.325 303 Y CB -0.311 38.152 38.460 0.005 0.000 1.007 303 Y HN -0.136 nan 8.280 nan 0.000 0.542 304 N N 1.324 120.113 118.700 0.149 0.000 2.607 304 N HA -0.218 4.530 4.740 0.012 0.000 0.285 304 N C -1.088 174.516 175.510 0.158 0.000 1.151 304 N CA 0.940 54.069 53.050 0.132 0.000 0.749 304 N CB -1.207 37.322 38.487 0.071 0.000 0.923 304 N HN 0.366 nan 8.380 nan 0.000 0.552 305 I N 1.552 122.245 120.570 0.206 0.000 2.433 305 I HA 0.330 4.508 4.170 0.012 0.000 0.292 305 I C 0.413 176.629 176.117 0.164 0.000 1.001 305 I CA -0.685 60.737 61.300 0.203 0.000 1.119 305 I CB 1.651 39.815 38.000 0.274 0.000 1.289 305 I HN 0.007 nan 8.210 nan 0.000 0.438 306 L N 5.951 127.227 121.223 0.088 0.000 2.277 306 L HA 0.520 4.867 4.340 0.012 0.000 0.284 306 L C 0.706 177.670 176.870 0.158 0.000 1.028 306 L CA -0.236 54.613 54.840 0.014 0.000 0.835 306 L CB 1.111 42.939 42.059 -0.385 0.000 1.215 306 L HN 0.765 nan 8.230 nan 0.000 0.425 307 G N 1.282 110.193 108.800 0.185 0.000 2.641 307 G HA2 0.118 4.086 3.960 0.012 0.000 0.239 307 G HA3 0.118 4.086 3.960 0.012 0.000 0.239 307 G C 0.383 175.382 174.900 0.165 0.000 1.402 307 G CA -0.195 45.010 45.100 0.175 0.000 1.046 307 G HN 0.536 nan 8.290 nan 0.000 0.565 308 D N 0.686 121.159 120.400 0.121 0.000 2.158 308 D HA -0.163 4.485 4.640 0.012 0.000 0.197 308 D C 2.193 178.510 176.300 0.028 0.000 0.995 308 D CA 1.536 55.594 54.000 0.096 0.000 0.846 308 D CB -0.130 40.779 40.800 0.181 0.000 0.941 308 D HN 0.476 nan 8.370 nan 0.000 0.456 309 N N 0.203 118.898 118.700 -0.008 0.000 2.550 309 N HA -0.144 4.604 4.740 0.012 0.000 0.186 309 N C 1.380 176.797 175.510 -0.155 0.000 1.110 309 N CA 0.363 53.328 53.050 -0.142 0.000 0.912 309 N CB -0.564 37.760 38.487 -0.271 0.000 0.968 309 N HN 0.308 nan 8.380 nan 0.000 0.448 310 F N 0.725 120.597 119.950 -0.131 0.000 2.399 310 F HA 0.360 4.895 4.527 0.014 0.000 0.282 310 F C 1.830 177.570 175.800 -0.100 0.000 1.027 310 F CA -0.076 57.844 58.000 -0.133 0.000 1.333 310 F CB -0.213 38.663 39.000 -0.206 0.000 1.132 310 F HN -0.089 nan 8.300 nan 0.000 0.590 311 L N 0.764 121.870 121.223 -0.195 0.000 2.187 311 L HA -0.172 4.176 4.340 0.012 0.000 0.213 311 L C 2.419 179.106 176.870 -0.305 0.000 1.100 311 L CA 1.187 55.866 54.840 -0.268 0.000 0.765 311 L CB -0.717 41.330 42.059 -0.019 0.000 0.904 311 L HN 0.135 nan 8.230 nan 0.000 0.437 312 R N -0.587 119.777 120.500 -0.228 0.000 2.193 312 R HA -0.074 4.273 4.340 0.012 0.000 0.229 312 R C 2.035 178.273 176.300 -0.103 0.000 1.110 312 R CA 1.126 57.133 56.100 -0.155 0.000 0.988 312 R CB -0.175 30.080 30.300 -0.075 0.000 0.871 312 R HN 0.245 nan 8.270 nan 0.000 0.458 313 S N -0.310 115.252 115.700 -0.230 0.000 2.593 313 S HA 0.211 4.688 4.470 0.012 0.000 0.217 313 S C 0.201 174.645 174.600 -0.260 0.000 0.966 313 S CA 0.032 58.109 58.200 -0.204 0.000 0.914 313 S CB 0.666 63.752 63.200 -0.189 0.000 0.776 313 S HN 0.332 nan 8.310 nan 0.000 0.523 314 A N 0.621 123.262 122.820 -0.299 0.000 2.469 314 A HA 0.731 5.059 4.320 0.012 0.000 0.299 314 A C -1.651 175.876 177.584 -0.095 0.000 1.098 314 A CA -0.594 51.320 52.037 -0.205 0.000 0.737 314 A CB 0.938 19.757 19.000 -0.302 0.000 1.312 314 A HN 0.289 nan 8.150 nan 0.000 0.414 315 Y N 0.959 121.211 120.300 -0.081 0.000 2.328 315 Y HA 0.668 5.226 4.550 0.013 0.000 0.337 315 Y C -0.802 175.029 175.900 -0.116 0.000 1.008 315 Y CA -0.435 57.666 58.100 0.003 0.000 1.129 315 Y CB 0.936 39.466 38.460 0.117 0.000 1.185 315 Y HN 0.504 nan 8.280 nan 0.000 0.476 316 I N 6.316 126.632 120.570 -0.423 0.000 2.465 316 I HA 0.419 4.597 4.170 0.012 0.000 0.291 316 I C -1.141 174.779 176.117 -0.328 0.000 1.014 316 I CA -0.931 60.151 61.300 -0.363 0.000 1.093 316 I CB 1.928 39.675 38.000 -0.422 0.000 1.267 316 I HN 0.255 nan 8.210 nan 0.000 0.431 317 V N 6.362 126.104 119.914 -0.287 0.000 2.350 317 V HA 0.316 4.443 4.120 0.012 0.000 0.285 317 V C -0.909 174.998 176.094 -0.311 0.000 1.014 317 V CA -0.682 61.513 62.300 -0.175 0.000 0.831 317 V CB 0.548 32.337 31.823 -0.058 0.000 1.000 317 V HN 0.418 nan 8.190 nan 0.000 0.433 318 Y N 2.628 122.717 120.300 -0.353 0.000 2.404 318 Y HA 0.403 4.960 4.550 0.012 0.000 0.344 318 Y C 0.518 176.115 175.900 -0.505 0.000 0.995 318 Y CA -0.429 57.370 58.100 -0.501 0.000 1.201 318 Y CB 0.847 38.782 38.460 -0.875 0.000 1.151 318 Y HN 0.547 nan 8.280 nan 0.000 0.517 319 D N 4.262 124.556 120.400 -0.177 0.000 2.464 319 D HA 0.167 4.814 4.640 0.012 0.000 0.243 319 D C 0.029 176.286 176.300 -0.071 0.000 1.104 319 D CA -0.276 53.655 54.000 -0.115 0.000 0.883 319 D CB 1.020 41.785 40.800 -0.057 0.000 1.050 319 D HN 0.448 nan 8.370 nan 0.000 0.524 320 L N 2.725 123.880 121.223 -0.113 0.000 2.478 320 L HA 0.029 4.377 4.340 0.012 0.000 0.223 320 L C 1.728 178.692 176.870 0.156 0.000 1.140 320 L CA 0.839 55.646 54.840 -0.055 0.000 0.842 320 L CB -0.096 41.825 42.059 -0.229 0.000 0.953 320 L HN 0.299 nan 8.230 nan 0.000 0.452 321 D N -0.396 120.057 120.400 0.089 0.000 2.149 321 D HA -0.104 4.543 4.640 0.012 0.000 0.206 321 D C 1.331 177.685 176.300 0.090 0.000 0.967 321 D CA 1.059 55.118 54.000 0.099 0.000 0.848 321 D CB 0.128 40.969 40.800 0.068 0.000 0.998 321 D HN 0.206 nan 8.370 nan 0.000 0.474 322 D N 0.324 120.764 120.400 0.065 0.000 2.340 322 D HA 0.010 4.657 4.640 0.012 0.000 0.220 322 D C -0.205 176.134 176.300 0.065 0.000 1.039 322 D CA 0.079 54.110 54.000 0.052 0.000 0.866 322 D CB -0.010 40.807 40.800 0.028 0.000 0.913 322 D HN 0.058 nan 8.370 nan 0.000 0.523 323 N N 1.568 120.334 118.700 0.109 0.000 2.746 323 N HA -0.184 4.564 4.740 0.012 0.000 0.250 323 N C -0.701 174.858 175.510 0.081 0.000 1.055 323 N CA 0.767 53.906 53.050 0.148 0.000 0.699 323 N CB -1.267 37.288 38.487 0.113 0.000 0.919 323 N HN 0.468 nan 8.380 nan 0.000 0.548 324 E N -0.028 120.194 120.200 0.037 0.000 2.340 324 E HA 0.604 4.962 4.350 0.012 0.000 0.273 324 E C -0.270 176.285 176.600 -0.075 0.000 0.891 324 E CA -0.662 55.729 56.400 -0.015 0.000 0.757 324 E CB 2.122 31.807 29.700 -0.025 0.000 1.231 324 E HN 0.104 nan 8.360 nan 0.000 0.439 325 I N 1.727 122.220 120.570 -0.127 0.000 2.447 325 I HA 0.245 4.423 4.170 0.012 0.000 0.287 325 I C -0.547 175.419 176.117 -0.252 0.000 1.023 325 I CA -0.486 60.659 61.300 -0.258 0.000 1.083 325 I CB 1.938 39.740 38.000 -0.330 0.000 1.245 325 I HN 0.322 nan 8.210 nan 0.000 0.434 326 S N 6.872 122.419 115.700 -0.255 0.000 2.541 326 S HA 0.693 5.171 4.470 0.012 0.000 0.283 326 S C -0.364 174.080 174.600 -0.260 0.000 1.196 326 S CA -0.538 57.532 58.200 -0.216 0.000 1.062 326 S CB 1.284 64.384 63.200 -0.167 0.000 1.009 326 S HN 0.343 nan 8.310 nan 0.000 0.502 327 L N 1.940 123.018 121.223 -0.241 0.000 2.370 327 L HA 0.899 5.246 4.340 0.012 0.000 0.266 327 L C -0.334 176.412 176.870 -0.206 0.000 1.002 327 L CA -0.716 53.986 54.840 -0.230 0.000 0.818 327 L CB 1.942 43.847 42.059 -0.255 0.000 1.325 327 L HN 0.749 nan 8.230 nan 0.000 0.418 328 A N 1.683 124.392 122.820 -0.185 0.000 2.574 328 A HA 0.575 4.903 4.320 0.012 0.000 0.297 328 A C -1.276 176.285 177.584 -0.039 0.000 1.062 328 A CA -0.559 51.371 52.037 -0.179 0.000 0.686 328 A CB 1.853 20.529 19.000 -0.541 0.000 1.285 328 A HN 0.572 nan 8.150 nan 0.000 0.403 329 Q N 0.855 120.664 119.800 0.014 0.000 2.274 329 Q HA 0.352 4.699 4.340 0.012 0.000 0.280 329 Q C -0.115 175.907 176.000 0.036 0.000 1.047 329 Q CA 0.472 56.286 55.803 0.020 0.000 0.907 329 Q CB 0.766 29.525 28.738 0.034 0.000 1.171 329 Q HN 1.001 nan 8.270 nan 0.000 0.381 330 V N 4.710 124.600 119.914 -0.041 0.000 2.963 330 V HA 0.171 4.298 4.120 0.012 0.000 0.306 330 V C -0.358 175.619 176.094 -0.194 0.000 1.077 330 V CA 0.147 62.408 62.300 -0.064 0.000 1.124 330 V CB 1.030 32.721 31.823 -0.220 0.000 0.987 330 V HN 0.869 nan 8.190 nan 0.000 0.487 331 K N 4.817 125.142 120.400 -0.125 0.000 2.535 331 K HA 0.361 4.688 4.320 0.012 0.000 0.253 331 K C -1.818 174.763 176.600 -0.031 0.000 0.953 331 K CA -0.630 55.579 56.287 -0.130 0.000 0.863 331 K CB 0.935 33.387 32.500 -0.080 0.000 1.111 331 K HN 0.658 nan 8.250 nan 0.000 0.431 332 Y N 2.349 122.750 120.300 0.169 0.000 2.539 332 Y HA 0.224 4.782 4.550 0.012 0.000 0.352 332 Y C 0.738 176.716 175.900 0.130 0.000 1.004 332 Y CA 0.030 58.260 58.100 0.218 0.000 1.278 332 Y CB 1.127 39.664 38.460 0.128 0.000 1.136 332 Y HN 0.454 nan 8.280 nan 0.000 0.528 333 T N 0.082 114.791 114.554 0.258 0.000 2.853 333 T HA 0.281 4.638 4.350 0.012 0.000 0.311 333 T C 0.777 175.514 174.700 0.061 0.000 1.307 333 T CA -0.152 62.010 62.100 0.105 0.000 1.019 333 T CB 1.062 69.935 68.868 0.008 0.000 1.264 333 T HN 0.558 nan 8.240 nan 0.000 0.497 334 T N 0.508 115.083 114.554 0.036 0.000 3.067 334 T HA 0.462 4.820 4.350 0.012 0.000 0.257 334 T C 1.118 175.800 174.700 -0.030 0.000 1.105 334 T CA 0.405 62.515 62.100 0.017 0.000 1.104 334 T CB -0.229 68.654 68.868 0.024 0.000 0.925 334 T HN 0.894 nan 8.240 nan 0.000 0.498 335 A N 1.310 124.101 122.820 -0.048 0.000 2.531 335 A HA 0.524 4.851 4.320 0.012 0.000 0.236 335 A C 0.407 177.923 177.584 -0.113 0.000 1.062 335 A CA -0.190 51.803 52.037 -0.074 0.000 0.760 335 A CB 0.006 18.956 19.000 -0.083 0.000 0.995 335 A HN 0.417 nan 8.150 nan 0.000 0.501 336 S N 1.120 116.759 115.700 -0.103 0.000 2.575 336 S HA 0.552 5.029 4.470 0.012 0.000 0.278 336 S C -0.899 173.637 174.600 -0.107 0.000 1.139 336 S CA -0.765 57.364 58.200 -0.118 0.000 0.954 336 S CB 0.758 63.910 63.200 -0.080 0.000 1.054 336 S HN 0.875 nan 8.310 nan 0.000 0.483 337 N N 5.357 123.977 118.700 -0.132 0.000 2.710 337 N HA 0.272 5.019 4.740 0.012 0.000 0.244 337 N C -1.370 174.078 175.510 -0.102 0.000 1.321 337 N CA -0.249 52.736 53.050 -0.109 0.000 0.758 337 N CB 0.492 38.903 38.487 -0.127 0.000 1.284 337 N HN 0.567 nan 8.380 nan 0.000 0.530 338 I N 2.119 122.652 120.570 -0.061 0.000 2.395 338 I HA 0.412 4.589 4.170 0.012 0.000 0.289 338 I C 0.529 176.640 176.117 -0.010 0.000 1.023 338 I CA -0.331 60.951 61.300 -0.030 0.000 1.350 338 I CB 1.516 39.517 38.000 0.002 0.000 1.409 338 I HN 0.344 nan 8.210 nan 0.000 0.507 339 A N 5.033 127.853 122.820 0.001 0.000 2.340 339 A HA 0.867 5.195 4.320 0.012 0.000 0.331 339 A C -0.134 177.471 177.584 0.035 0.000 1.140 339 A CA -0.668 51.376 52.037 0.013 0.000 0.801 339 A CB 1.252 20.256 19.000 0.007 0.000 1.234 339 A HN 0.787 nan 8.150 nan 0.000 0.469 340 A N 1.242 124.084 122.820 0.037 0.000 2.407 340 A HA 0.576 4.903 4.320 0.012 0.000 0.248 340 A C -0.186 177.428 177.584 0.050 0.000 1.082 340 A CA -0.131 51.936 52.037 0.049 0.000 0.785 340 A CB -0.081 18.945 19.000 0.044 0.000 1.020 340 A HN 0.808 nan 8.150 nan 0.000 0.489 341 L N 2.265 123.526 121.223 0.062 0.000 2.289 341 L HA 0.542 4.889 4.340 0.012 0.000 0.285 341 L C 0.659 177.560 176.870 0.051 0.000 1.049 341 L CA -0.257 54.616 54.840 0.055 0.000 0.804 341 L CB 1.575 43.673 42.059 0.064 0.000 1.195 341 L HN 1.009 nan 8.230 nan 0.000 0.428 342 T N 0.000 114.578 114.554 0.039 0.000 3.816 342 T HA 0.000 4.357 4.350 0.012 0.000 0.228 342 T CA 0.000 62.122 62.100 0.036 0.000 1.349 342 T CB 0.000 68.886 68.868 0.031 0.000 0.612 342 T HN 0.000 nan 8.240 nan 0.000 0.658