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 2wxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE WDGKIDGTGT HAMIVTQGVS ILENDLSKNE PESVRKNLEI LKENMHELQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDTDXXXXX XXXXXLAYSI PDTGESQIRK DATA SEQUENCE FSALARYEWQ RGNYKQATFY LGEAMHYFGD IDTPYHPANV TAVDSAGHVK DATA SEQUENCE FETFAEERKE QYKINTAGCK TNEAFYTDIL KNKDFNAWSK EYARGFAKTG DATA SEQUENCE KSIYYSHASM SHSWDDWDYA AKVTLANSQK GTAGYIYRFL HDVSEGNDPS DATA SEQUENCE VGKNVKELVA YISTSGEKDA GTDDYMYFGI KTKDGKTQEW EMDNPGNDFM DATA SEQUENCE TGSKDTYTFK LKDENLKIDD IQNMWIRKRK YTAFSDAYKP ENIKIIANGK DATA SEQUENCE VVVDKDINEW ISGNSTYNIK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.431 176.519 -0.147 0.000 1.175 1 W CA 0.000 57.111 57.345 -0.391 0.000 1.226 1 W CB 0.000 28.975 29.460 -0.808 0.000 1.126 2 D N 0.776 121.294 120.400 0.197 0.000 2.400 2 D HA 0.487 5.128 4.640 0.001 0.000 0.238 2 D C 0.394 176.859 176.300 0.274 0.000 1.157 2 D CA 0.944 55.061 54.000 0.195 0.000 0.889 2 D CB 0.969 41.853 40.800 0.141 0.000 1.199 2 D HN 0.612 nan 8.370 nan 0.000 0.436 3 G N 0.197 109.189 108.800 0.321 0.000 2.677 3 G HA2 0.549 4.510 3.960 0.001 0.000 0.291 3 G HA3 0.549 4.510 3.960 0.001 0.000 0.291 3 G C -1.218 173.905 174.900 0.371 0.000 1.435 3 G CA -0.813 44.490 45.100 0.338 0.000 0.826 3 G HN 0.251 nan 8.290 nan 0.000 0.491 4 K N 0.661 121.192 120.400 0.219 0.000 2.259 4 K HA 0.401 4.722 4.320 0.001 0.000 0.249 4 K C 0.781 177.267 176.600 -0.190 0.000 0.942 4 K CA -0.990 55.316 56.287 0.032 0.000 0.816 4 K CB 3.085 35.590 32.500 0.009 0.000 1.155 4 K HN 0.359 nan 8.250 nan 0.000 0.428 5 I N 1.854 121.998 120.570 -0.710 0.000 2.800 5 I HA -0.229 3.942 4.170 0.001 0.000 0.266 5 I C 0.832 176.875 176.117 -0.123 0.000 1.249 5 I CA 1.541 62.522 61.300 -0.532 0.000 1.458 5 I CB 0.059 37.650 38.000 -0.682 0.000 1.093 5 I HN 0.656 nan 8.210 nan 0.000 0.466 6 D N 0.215 120.564 120.400 -0.084 0.000 2.319 6 D HA 0.078 4.719 4.640 0.001 0.000 0.230 6 D C 1.237 177.578 176.300 0.067 0.000 1.094 6 D CA 0.564 54.572 54.000 0.012 0.000 0.856 6 D CB -0.331 40.465 40.800 -0.006 0.000 0.915 6 D HN 0.302 nan 8.370 nan 0.000 0.517 7 G N 0.300 109.144 108.800 0.074 0.000 2.212 7 G HA2 -0.219 3.741 3.960 0.001 0.000 0.255 7 G HA3 -0.219 3.741 3.960 0.001 0.000 0.255 7 G C 0.277 175.225 174.900 0.080 0.000 1.062 7 G CA 0.545 45.709 45.100 0.106 0.000 0.815 7 G HN 0.809 nan 8.290 nan 0.000 0.497 8 T N -2.908 111.683 114.554 0.062 0.000 2.888 8 T HA 1.039 5.390 4.350 0.001 0.000 0.288 8 T C 0.773 175.513 174.700 0.066 0.000 1.063 8 T CA 0.283 62.412 62.100 0.048 0.000 1.010 8 T CB 2.493 71.374 68.868 0.023 0.000 1.214 8 T HN 2.335 nan 8.240 nan 0.000 0.533 9 G N 0.019 108.844 108.800 0.041 0.000 2.549 9 G HA2 -0.068 3.892 3.960 0.001 0.000 0.404 9 G HA3 -0.068 3.892 3.960 0.001 0.000 0.404 9 G C 0.539 175.447 174.900 0.014 0.000 1.292 9 G CA 0.095 45.221 45.100 0.043 0.000 0.935 9 G HN 1.026 nan 8.290 nan 0.000 0.512 10 T N 0.224 114.767 114.554 -0.018 0.000 2.665 10 T HA -0.176 4.175 4.350 0.001 0.000 0.268 10 T C 1.935 176.529 174.700 -0.177 0.000 1.035 10 T CA 2.208 64.218 62.100 -0.149 0.000 1.151 10 T CB -0.413 68.333 68.868 -0.203 0.000 0.862 10 T HN 0.559 nan 8.240 nan 0.000 0.438 11 H N 0.868 119.931 119.070 -0.012 0.000 2.352 11 H HA -0.000 4.556 4.556 0.001 0.000 0.299 11 H C 2.593 177.914 175.328 -0.012 0.000 1.097 11 H CA 1.611 57.656 56.048 -0.005 0.000 1.311 11 H CB -0.556 29.250 29.762 0.074 0.000 1.377 11 H HN 0.416 nan 8.280 nan 0.000 0.504 12 A N 1.233 124.128 122.820 0.125 0.000 1.930 12 A HA -0.132 4.189 4.320 0.001 0.000 0.217 12 A C 2.534 180.131 177.584 0.021 0.000 1.175 12 A CA 1.401 53.482 52.037 0.073 0.000 0.627 12 A CB -0.502 18.541 19.000 0.070 0.000 0.815 12 A HN 0.299 nan 8.150 nan 0.000 0.443 13 M N 0.099 119.685 119.600 -0.023 0.000 2.117 13 M HA -0.109 4.372 4.480 0.001 0.000 0.262 13 M C 1.905 178.168 176.300 -0.061 0.000 1.065 13 M CA 1.805 57.072 55.300 -0.055 0.000 1.114 13 M CB -0.762 31.778 32.600 -0.101 0.000 1.361 13 M HN 0.437 nan 8.290 nan 0.000 0.408 14 I N 0.383 120.898 120.570 -0.091 0.000 2.179 14 I HA -0.258 3.912 4.170 0.001 0.000 0.242 14 I C 2.461 178.586 176.117 0.014 0.000 1.088 14 I CA 1.530 62.784 61.300 -0.077 0.000 1.357 14 I CB -0.614 37.309 38.000 -0.129 0.000 1.051 14 I HN 0.289 nan 8.210 nan 0.000 0.409 15 V N -2.408 117.532 119.914 0.043 0.000 2.453 15 V HA -0.166 3.955 4.120 0.001 0.000 0.247 15 V C 2.294 178.420 176.094 0.054 0.000 1.048 15 V CA 2.029 64.368 62.300 0.064 0.000 1.049 15 V CB -1.406 30.453 31.823 0.060 0.000 0.672 15 V HN 0.335 nan 8.190 nan 0.000 0.457 16 T N 0.070 114.647 114.554 0.038 0.000 2.708 16 T HA -0.181 4.170 4.350 0.001 0.000 0.266 16 T C 2.052 176.772 174.700 0.033 0.000 1.037 16 T CA 1.972 64.093 62.100 0.035 0.000 1.146 16 T CB -0.379 68.502 68.868 0.021 0.000 0.865 16 T HN 0.467 nan 8.240 nan 0.000 0.435 17 Q N 0.614 120.425 119.800 0.019 0.000 2.124 17 Q HA -0.010 4.330 4.340 0.001 0.000 0.202 17 Q C 2.721 178.751 176.000 0.051 0.000 0.977 17 Q CA 1.612 57.427 55.803 0.021 0.000 0.850 17 Q CB -1.165 27.570 28.738 -0.005 0.000 0.901 17 Q HN 0.624 nan 8.270 nan 0.000 0.429 18 G N 0.522 109.362 108.800 0.068 0.000 2.491 18 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 18 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 18 G C 1.630 176.602 174.900 0.119 0.000 1.180 18 G CA 1.318 46.485 45.100 0.111 0.000 0.774 18 G HN 0.302 nan 8.290 nan 0.000 0.562 19 V N 0.767 120.738 119.914 0.095 0.000 2.343 19 V HA -0.175 3.945 4.120 0.001 0.000 0.247 19 V C 3.059 179.200 176.094 0.078 0.000 1.051 19 V CA 2.273 64.628 62.300 0.092 0.000 1.036 19 V CB -0.420 31.449 31.823 0.077 0.000 0.654 19 V HN 0.533 nan 8.190 nan 0.000 0.451 20 S N -0.252 115.485 115.700 0.062 0.000 2.368 20 S HA -0.188 4.282 4.470 0.001 0.000 0.225 20 S C 1.979 176.613 174.600 0.056 0.000 1.030 20 S CA 1.753 59.982 58.200 0.048 0.000 0.999 20 S CB -0.433 62.787 63.200 0.033 0.000 0.844 20 S HN 0.483 nan 8.310 nan 0.000 0.459 21 I N 0.844 121.457 120.570 0.073 0.000 2.151 21 I HA -0.198 3.973 4.170 0.001 0.000 0.243 21 I C 2.395 178.576 176.117 0.106 0.000 1.080 21 I CA 1.240 62.596 61.300 0.094 0.000 1.339 21 I CB -0.344 37.730 38.000 0.124 0.000 1.039 21 I HN 0.340 nan 8.210 nan 0.000 0.409 22 L N 0.671 121.965 121.223 0.117 0.000 2.046 22 L HA -0.212 4.128 4.340 0.001 0.000 0.208 22 L C 2.376 179.259 176.870 0.022 0.000 1.077 22 L CA 1.853 56.741 54.840 0.081 0.000 0.747 22 L CB -0.669 41.471 42.059 0.136 0.000 0.896 22 L HN 0.221 nan 8.230 nan 0.000 0.432 23 E N -0.626 119.598 120.200 0.040 0.000 2.058 23 E HA -0.247 4.104 4.350 0.001 0.000 0.194 23 E C 1.871 178.476 176.600 0.009 0.000 0.997 23 E CA 1.412 57.826 56.400 0.023 0.000 0.801 23 E CB -0.245 29.472 29.700 0.029 0.000 0.746 23 E HN 0.535 nan 8.360 nan 0.000 0.450 24 N N 0.977 119.688 118.700 0.018 0.000 2.166 24 N HA -0.130 4.611 4.740 0.001 0.000 0.186 24 N C 1.128 176.638 175.510 0.000 0.000 1.019 24 N CA 1.144 54.203 53.050 0.014 0.000 0.856 24 N CB -0.154 38.349 38.487 0.026 0.000 0.993 24 N HN 0.151 nan 8.380 nan 0.000 0.426 25 D N 0.073 120.463 120.400 -0.017 0.000 2.354 25 D HA 0.041 4.682 4.640 0.001 0.000 0.209 25 D C 0.264 176.468 176.300 -0.160 0.000 1.015 25 D CA -0.161 53.808 54.000 -0.052 0.000 0.867 25 D CB -0.027 40.769 40.800 -0.007 0.000 0.933 25 D HN 0.073 nan 8.370 nan 0.000 0.520 26 L N 1.847 122.983 121.223 -0.144 0.000 2.534 26 L HA 0.027 4.367 4.340 0.001 0.000 0.271 26 L C 0.790 177.615 176.870 -0.075 0.000 1.178 26 L CA -0.009 54.748 54.840 -0.138 0.000 0.907 26 L CB 0.302 42.330 42.059 -0.052 0.000 1.164 26 L HN -0.099 nan 8.230 nan 0.000 0.482 27 S N 3.790 119.448 115.700 -0.071 0.000 2.645 27 S HA 0.231 4.701 4.470 0.001 0.000 0.266 27 S C 1.129 175.728 174.600 -0.002 0.000 1.258 27 S CA -0.418 57.767 58.200 -0.026 0.000 0.990 27 S CB 0.804 63.994 63.200 -0.016 0.000 0.967 27 S HN 0.687 nan 8.310 nan 0.000 0.556 28 K N 0.946 121.348 120.400 0.002 0.000 2.152 28 K HA -0.147 4.174 4.320 0.001 0.000 0.206 28 K C 2.183 178.790 176.600 0.012 0.000 1.048 28 K CA 1.608 57.899 56.287 0.006 0.000 0.933 28 K CB -0.973 31.530 32.500 0.006 0.000 0.721 28 K HN 0.849 nan 8.250 nan 0.000 0.447 29 N N 1.814 120.525 118.700 0.018 0.000 2.434 29 N HA -0.048 4.692 4.740 0.001 0.000 0.196 29 N C -0.077 175.456 175.510 0.039 0.000 1.183 29 N CA 0.273 53.337 53.050 0.024 0.000 0.849 29 N CB -0.093 38.409 38.487 0.026 0.000 0.992 29 N HN 0.134 nan 8.380 nan 0.000 0.460 30 E N 1.476 121.703 120.200 0.044 0.000 2.384 30 E HA 0.163 4.513 4.350 0.001 0.000 0.266 30 E C -2.182 174.428 176.600 0.018 0.000 1.012 30 E CA -1.645 54.795 56.400 0.067 0.000 0.901 30 E CB 0.895 30.644 29.700 0.082 0.000 0.967 30 E HN 0.360 nan 8.360 nan 0.000 0.435 31 P HA -0.037 nan 4.420 nan 0.000 0.268 31 P C 0.730 177.994 177.300 -0.059 0.000 1.208 31 P CA 0.145 63.221 63.100 -0.041 0.000 0.777 31 P CB 0.673 32.326 31.700 -0.079 0.000 0.875 32 E N 1.438 121.612 120.200 -0.043 0.000 2.110 32 E HA -0.185 4.166 4.350 0.001 0.000 0.193 32 E C 1.620 178.189 176.600 -0.051 0.000 0.988 32 E CA 1.663 58.040 56.400 -0.037 0.000 0.804 32 E CB -0.096 29.590 29.700 -0.024 0.000 0.745 32 E HN 0.525 nan 8.360 nan 0.000 0.458 33 S N -0.092 115.568 115.700 -0.067 0.000 2.387 33 S HA -0.163 4.308 4.470 0.001 0.000 0.230 33 S C 2.077 176.609 174.600 -0.113 0.000 1.035 33 S CA 1.416 59.571 58.200 -0.076 0.000 1.014 33 S CB -0.623 62.524 63.200 -0.089 0.000 0.836 33 S HN 0.150 nan 8.310 nan 0.000 0.466 34 V N 2.253 122.061 119.914 -0.176 0.000 2.379 34 V HA -0.085 4.036 4.120 0.001 0.000 0.245 34 V C 2.938 178.964 176.094 -0.114 0.000 1.044 34 V CA 1.904 64.063 62.300 -0.236 0.000 1.036 34 V CB -0.724 30.858 31.823 -0.402 0.000 0.664 34 V HN 0.459 nan 8.190 nan 0.000 0.453 35 R N 0.690 121.150 120.500 -0.067 0.000 2.096 35 R HA -0.184 4.157 4.340 0.001 0.000 0.235 35 R C 2.398 178.690 176.300 -0.012 0.000 1.127 35 R CA 1.745 57.830 56.100 -0.025 0.000 0.968 35 R CB -0.371 29.919 30.300 -0.017 0.000 0.861 35 R HN 0.683 nan 8.270 nan 0.000 0.440 36 K N 0.225 120.615 120.400 -0.017 0.000 2.057 36 K HA -0.079 4.241 4.320 0.001 0.000 0.206 36 K C 1.568 178.182 176.600 0.023 0.000 1.050 36 K CA 1.487 57.772 56.287 -0.004 0.000 0.935 36 K CB -0.217 32.279 32.500 -0.007 0.000 0.715 36 K HN 0.011 nan 8.250 nan 0.000 0.439 37 N N 1.143 119.869 118.700 0.044 0.000 2.244 37 N HA -0.114 4.626 4.740 0.001 0.000 0.183 37 N C 1.817 177.415 175.510 0.146 0.000 1.016 37 N CA 0.901 54.048 53.050 0.162 0.000 0.866 37 N CB -0.246 38.282 38.487 0.068 0.000 0.980 37 N HN 0.202 nan 8.380 nan 0.000 0.430 38 L N 2.007 123.262 121.223 0.052 0.000 2.046 38 L HA -0.101 4.239 4.340 0.001 0.000 0.208 38 L C 1.888 178.807 176.870 0.082 0.000 1.077 38 L CA 1.770 56.651 54.840 0.068 0.000 0.747 38 L CB -0.462 41.622 42.059 0.042 0.000 0.896 38 L HN -0.035 nan 8.230 nan 0.000 0.432 39 E N 0.027 120.257 120.200 0.051 0.000 2.110 39 E HA -0.184 4.166 4.350 0.001 0.000 0.193 39 E C 2.341 178.959 176.600 0.031 0.000 0.988 39 E CA 1.691 58.111 56.400 0.033 0.000 0.804 39 E CB -0.336 29.369 29.700 0.008 0.000 0.745 39 E HN 0.629 nan 8.360 nan 0.000 0.458 40 I N 0.524 121.111 120.570 0.028 0.000 2.315 40 I HA -0.248 3.922 4.170 0.001 0.000 0.248 40 I C 2.405 178.580 176.117 0.096 0.000 1.117 40 I CA 0.451 61.715 61.300 -0.059 0.000 1.404 40 I CB -0.185 37.620 38.000 -0.325 0.000 1.071 40 I HN 0.087 nan 8.210 nan 0.000 0.419 41 L N 1.193 122.589 121.223 0.288 0.000 2.046 41 L HA -0.201 4.139 4.340 0.001 0.000 0.208 41 L C 2.317 179.284 176.870 0.162 0.000 1.077 41 L CA 1.944 56.971 54.840 0.311 0.000 0.747 41 L CB -0.562 41.656 42.059 0.264 0.000 0.896 41 L HN 0.062 nan 8.230 nan 0.000 0.432 42 K N -0.533 119.933 120.400 0.110 0.000 2.211 42 K HA -0.130 4.190 4.320 0.001 0.000 0.203 42 K C 1.868 178.505 176.600 0.063 0.000 1.050 42 K CA 1.312 57.645 56.287 0.077 0.000 0.945 42 K CB -0.119 32.415 32.500 0.057 0.000 0.732 42 K HN 0.440 nan 8.250 nan 0.000 0.451 43 E N 0.630 120.860 120.200 0.049 0.000 2.265 43 E HA -0.095 4.256 4.350 0.001 0.000 0.196 43 E C 0.545 177.178 176.600 0.053 0.000 0.996 43 E CA 0.628 57.048 56.400 0.032 0.000 0.832 43 E CB 0.072 29.771 29.700 -0.002 0.000 0.756 43 E HN 0.285 nan 8.360 nan 0.000 0.491 44 N N 0.241 118.988 118.700 0.077 0.000 2.401 44 N HA 0.056 4.796 4.740 0.001 0.000 0.264 44 N C 0.779 176.356 175.510 0.111 0.000 1.238 44 N CA -0.065 53.041 53.050 0.093 0.000 0.889 44 N CB 0.598 39.148 38.487 0.105 0.000 1.196 44 N HN 0.092 nan 8.380 nan 0.000 0.511 45 M N 0.567 120.231 119.600 0.107 0.000 2.149 45 M HA -0.162 4.319 4.480 0.001 0.000 0.261 45 M C 2.001 178.385 176.300 0.140 0.000 1.064 45 M CA 1.776 57.139 55.300 0.104 0.000 1.102 45 M CB -0.712 31.937 32.600 0.081 0.000 1.369 45 M HN 0.346 nan 8.290 nan 0.000 0.408 46 H N -1.104 117.992 119.070 0.044 0.000 2.289 46 H HA -0.214 4.342 4.556 0.001 0.000 0.296 46 H C 1.704 177.073 175.328 0.069 0.000 1.091 46 H CA 1.927 58.002 56.048 0.044 0.000 1.274 46 H CB 0.147 29.927 29.762 0.031 0.000 1.364 46 H HN 0.383 nan 8.280 nan 0.000 0.490 47 E N 0.363 120.587 120.200 0.040 0.000 2.107 47 E HA -0.095 4.255 4.350 0.001 0.000 0.191 47 E C 2.196 178.834 176.600 0.064 0.000 0.982 47 E CA 0.539 56.960 56.400 0.035 0.000 0.809 47 E CB -0.190 29.542 29.700 0.054 0.000 0.756 47 E HN 0.356 nan 8.360 nan 0.000 0.459 48 L N 0.862 122.119 121.223 0.056 0.000 2.012 48 L HA -0.265 4.076 4.340 0.001 0.000 0.210 48 L C 1.932 178.797 176.870 -0.008 0.000 1.073 48 L CA 1.922 56.768 54.840 0.010 0.000 0.748 48 L CB -0.442 41.642 42.059 0.042 0.000 0.891 48 L HN 0.150 nan 8.230 nan 0.000 0.431 49 Q N -0.957 118.874 119.800 0.052 0.000 2.050 49 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 49 Q C 2.327 178.364 176.000 0.060 0.000 0.980 49 Q CA 1.848 57.691 55.803 0.067 0.000 0.840 49 Q CB -0.306 28.495 28.738 0.105 0.000 0.898 49 Q HN 0.514 nan 8.270 nan 0.000 0.424 50 L N -0.134 121.143 121.223 0.090 0.000 2.012 50 L HA -0.173 4.167 4.340 0.001 0.000 0.210 50 L C 2.386 179.215 176.870 -0.069 0.000 1.073 50 L CA 1.291 56.202 54.840 0.119 0.000 0.748 50 L CB -0.803 41.384 42.059 0.215 0.000 0.891 50 L HN 0.387 nan 8.230 nan 0.000 0.431 51 G N -0.808 107.725 108.800 -0.445 0.000 2.422 51 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 51 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 51 G C 1.741 176.370 174.900 -0.451 0.000 1.140 51 G CA 0.873 45.361 45.100 -1.021 0.000 0.775 51 G HN 0.504 nan 8.290 nan 0.000 0.545 52 S N 0.386 115.963 115.700 -0.205 0.000 2.481 52 S HA -0.075 4.395 4.470 0.001 0.000 0.231 52 S C 2.074 176.674 174.600 -0.000 0.000 0.996 52 S CA 1.871 60.030 58.200 -0.068 0.000 0.942 52 S CB -0.363 62.858 63.200 0.035 0.000 0.768 52 S HN 0.489 nan 8.310 nan 0.000 0.520 53 T N -3.444 111.119 114.554 0.014 0.000 2.971 53 T HA 0.196 4.546 4.350 0.001 0.000 0.252 53 T C 1.392 176.121 174.700 0.047 0.000 1.022 53 T CA 0.022 62.184 62.100 0.103 0.000 0.980 53 T CB -0.728 68.259 68.868 0.198 0.000 1.044 53 T HN 0.299 nan 8.240 nan 0.000 0.501 54 Y N 3.885 124.110 120.300 -0.124 0.000 2.165 54 Y HA 0.051 4.602 4.550 0.001 0.000 0.286 54 Y C -1.132 174.731 175.900 -0.062 0.000 1.155 54 Y CA 1.139 59.237 58.100 -0.002 0.000 1.164 54 Y CB -1.215 37.284 38.460 0.065 0.000 0.978 54 Y HN 0.214 nan 8.280 nan 0.000 0.513 55 P HA -0.143 nan 4.420 nan 0.000 0.218 55 P C 0.923 178.083 177.300 -0.233 0.000 1.146 55 P CA 2.104 64.924 63.100 -0.466 0.000 0.813 55 P CB -0.036 31.123 31.700 -0.902 0.000 0.778 56 D N -2.624 117.574 120.400 -0.336 0.000 2.348 56 D HA -0.076 4.564 4.640 0.001 0.000 0.216 56 D C 0.813 176.797 176.300 -0.527 0.000 0.970 56 D CA 1.009 54.770 54.000 -0.400 0.000 0.889 56 D CB -0.254 40.226 40.800 -0.535 0.000 0.912 56 D HN 0.351 nan 8.370 nan 0.000 0.524 57 Y N -0.301 119.877 120.300 -0.203 0.000 2.527 57 Y HA 0.123 4.673 4.550 0.001 0.000 0.247 57 Y C 0.507 176.226 175.900 -0.302 0.000 1.138 57 Y CA -0.806 57.192 58.100 -0.171 0.000 1.228 57 Y CB 0.709 39.107 38.460 -0.103 0.000 1.252 57 Y HN -0.248 nan 8.280 nan 0.000 0.531 58 D N 1.723 121.892 120.400 -0.385 0.000 2.382 58 D HA -0.007 4.633 4.640 0.001 0.000 0.259 58 D C 0.814 177.063 176.300 -0.085 0.000 1.224 58 D CA 0.429 54.201 54.000 -0.380 0.000 0.894 58 D CB 1.017 41.632 40.800 -0.309 0.000 1.127 58 D HN 0.250 nan 8.370 nan 0.000 0.487 59 K N 2.825 123.227 120.400 0.003 0.000 2.211 59 K HA -0.204 4.116 4.320 0.001 0.000 0.204 59 K C 1.208 177.786 176.600 -0.037 0.000 1.047 59 K CA 0.823 57.115 56.287 0.008 0.000 0.935 59 K CB 0.072 32.599 32.500 0.045 0.000 0.728 59 K HN 0.289 nan 8.250 nan 0.000 0.452 60 N N 0.456 119.133 118.700 -0.040 0.000 2.383 60 N HA 0.036 4.777 4.740 0.001 0.000 0.192 60 N C -0.539 174.849 175.510 -0.204 0.000 1.141 60 N CA -0.065 52.920 53.050 -0.108 0.000 0.851 60 N CB 0.200 38.636 38.487 -0.084 0.000 0.976 60 N HN 0.118 nan 8.380 nan 0.000 0.465 61 A N 0.116 122.835 122.820 -0.169 0.000 2.520 61 A HA 0.069 4.390 4.320 0.001 0.000 0.235 61 A C -0.385 176.997 177.584 -0.337 0.000 1.065 61 A CA -0.077 51.830 52.037 -0.217 0.000 0.764 61 A CB -0.230 18.634 19.000 -0.226 0.000 1.002 61 A HN 0.392 nan 8.150 nan 0.000 0.502 62 Y N 0.087 120.267 120.300 -0.199 0.000 2.578 62 Y HA 0.208 4.758 4.550 0.001 0.000 0.339 62 Y C 1.983 177.652 175.900 -0.385 0.000 1.231 62 Y CA 1.154 59.130 58.100 -0.207 0.000 1.461 62 Y CB 0.436 38.839 38.460 -0.095 0.000 1.323 62 Y HN 0.943 nan 8.280 nan 0.000 0.590 63 D N 2.692 123.038 120.400 -0.090 0.000 2.172 63 D HA -0.150 4.490 4.640 0.001 0.000 0.196 63 D C 1.221 177.385 176.300 -0.226 0.000 0.999 63 D CA 1.774 55.669 54.000 -0.176 0.000 0.856 63 D CB -0.343 40.412 40.800 -0.076 0.000 0.934 63 D HN 0.588 nan 8.370 nan 0.000 0.453 64 L N -2.059 119.079 121.223 -0.141 0.000 2.910 64 L HA 0.279 4.620 4.340 0.001 0.000 0.252 64 L C -0.125 176.804 176.870 0.098 0.000 1.195 64 L CA -0.357 54.453 54.840 -0.051 0.000 1.003 64 L CB -0.103 41.908 42.059 -0.080 0.000 1.328 64 L HN 0.325 nan 8.230 nan 0.000 0.540 65 Y N -0.855 119.471 120.300 0.044 0.000 3.589 65 Y HA -0.348 4.203 4.550 0.001 0.000 0.218 65 Y C 1.681 177.761 175.900 0.300 0.000 1.234 65 Y CA 0.135 58.262 58.100 0.044 0.000 1.576 65 Y CB -2.228 36.062 38.460 -0.283 0.000 1.487 65 Y HN 0.319 nan 8.280 nan 0.000 0.616 66 Q N 0.834 120.794 119.800 0.266 0.000 2.197 66 Q HA -0.200 4.140 4.340 0.001 0.000 0.207 66 Q C 1.881 178.122 176.000 0.402 0.000 0.984 66 Q CA 1.885 57.803 55.803 0.191 0.000 0.869 66 Q CB -0.195 28.496 28.738 -0.079 0.000 0.906 66 Q HN 0.769 nan 8.270 nan 0.000 0.426 67 D N -1.182 119.506 120.400 0.480 0.000 2.363 67 D HA -0.144 4.496 4.640 0.001 0.000 0.226 67 D C 0.653 177.380 176.300 0.711 0.000 1.020 67 D CA 0.630 54.925 54.000 0.492 0.000 0.892 67 D CB -0.308 40.759 40.800 0.445 0.000 0.900 67 D HN 0.510 nan 8.370 nan 0.000 0.531 68 H N -1.063 118.371 119.070 0.605 0.000 2.539 68 H HA 0.180 4.736 4.556 0.001 0.000 0.267 68 H C -0.168 175.329 175.328 0.282 0.000 0.982 68 H CA -0.116 56.203 56.048 0.451 0.000 1.146 68 H CB 0.242 30.170 29.762 0.276 0.000 1.382 68 H HN 0.093 nan 8.280 nan 0.000 0.577 69 F N -0.096 120.129 119.950 0.459 0.000 2.556 69 F HA 0.331 4.859 4.527 0.001 0.000 0.327 69 F C -0.717 175.312 175.800 0.383 0.000 1.059 69 F CA -1.056 57.143 58.000 0.331 0.000 0.953 69 F CB 1.859 40.940 39.000 0.136 0.000 1.227 69 F HN 0.001 nan 8.300 nan 0.000 0.478 70 W N 3.051 124.509 121.300 0.263 0.000 4.117 70 W HA 0.208 4.869 4.660 0.001 0.000 0.297 70 W C -2.095 174.490 176.519 0.110 0.000 1.208 70 W CA -1.005 56.433 57.345 0.156 0.000 1.327 70 W CB 0.794 30.331 29.460 0.129 0.000 1.178 70 W HN 0.374 nan 8.180 nan 0.000 0.457 71 D N 7.955 128.129 120.400 -0.377 0.000 2.347 71 D HA 0.289 4.929 4.640 0.001 0.000 0.235 71 D C -1.144 174.583 176.300 -0.955 0.000 1.149 71 D CA -1.879 51.836 54.000 -0.475 0.000 0.850 71 D CB 2.222 42.884 40.800 -0.229 0.000 1.061 71 D HN 0.200 nan 8.370 nan 0.000 0.487 72 P HA -0.051 nan 4.420 nan 0.000 0.226 72 P C 0.412 177.412 177.300 -0.499 0.000 1.153 72 P CA 0.590 63.054 63.100 -1.060 0.000 0.777 72 P CB 0.786 32.127 31.700 -0.598 0.000 0.794 73 D N -0.064 120.131 120.400 -0.341 0.000 2.197 73 D HA -0.030 4.610 4.640 0.001 0.000 0.212 73 D C 0.986 177.193 176.300 -0.155 0.000 0.963 73 D CA 1.361 55.246 54.000 -0.191 0.000 0.864 73 D CB -0.534 40.182 40.800 -0.140 0.000 1.009 73 D HN 0.239 nan 8.370 nan 0.000 0.479 74 T N -0.894 113.554 114.554 -0.177 0.000 3.477 74 T HA 0.546 4.897 4.350 0.001 0.000 0.347 74 T C -0.144 174.512 174.700 -0.073 0.000 1.567 74 T CA -0.077 61.960 62.100 -0.106 0.000 1.169 74 T CB -0.166 68.647 68.868 -0.091 0.000 1.196 74 T HN 0.225 nan 8.240 nan 0.000 0.768 87 A N -1.347 121.614 122.820 0.236 0.000 2.419 87 A HA 0.695 5.016 4.320 0.001 0.000 0.233 87 A C 0.004 177.564 177.584 -0.039 0.000 1.217 87 A CA 0.467 52.487 52.037 -0.028 0.000 0.944 87 A CB 0.204 19.143 19.000 -0.102 0.000 1.025 87 A HN 0.291 nan 8.150 nan 0.000 0.524 88 Y N -0.326 120.259 120.300 0.474 0.000 2.581 88 Y HA 0.455 5.006 4.550 0.001 0.000 0.345 88 Y C 0.653 176.805 175.900 0.420 0.000 1.036 88 Y CA -0.719 57.627 58.100 0.409 0.000 1.042 88 Y CB 1.642 40.251 38.460 0.248 0.000 1.289 88 Y HN 0.132 nan 8.280 nan 0.000 0.471 89 S N 1.511 117.498 115.700 0.480 0.000 2.585 89 S HA 0.517 4.988 4.470 0.001 0.000 0.273 89 S C -0.465 174.201 174.600 0.109 0.000 1.339 89 S CA -0.589 57.712 58.200 0.168 0.000 1.028 89 S CB 0.375 63.640 63.200 0.109 0.000 0.906 89 S HN 0.476 nan 8.310 nan 0.000 0.528 90 I N 2.396 122.942 120.570 -0.040 0.000 2.385 90 I HA 0.357 4.527 4.170 0.001 0.000 0.294 90 I C -2.176 173.900 176.117 -0.069 0.000 0.988 90 I CA -2.602 58.680 61.300 -0.030 0.000 1.265 90 I CB 1.327 39.296 38.000 -0.052 0.000 1.388 90 I HN 0.453 nan 8.210 nan 0.000 0.480 91 P HA 0.143 nan 4.420 nan 0.000 0.274 91 P C -1.224 176.022 177.300 -0.089 0.000 1.246 91 P CA -0.359 62.688 63.100 -0.088 0.000 0.795 91 P CB 0.548 32.186 31.700 -0.104 0.000 1.006 92 D N -0.439 119.906 120.400 -0.092 0.000 2.253 92 D HA 0.405 5.045 4.640 0.001 0.000 0.249 92 D C 0.251 176.541 176.300 -0.016 0.000 1.049 92 D CA 0.132 54.089 54.000 -0.072 0.000 0.929 92 D CB 1.058 41.829 40.800 -0.048 0.000 1.176 92 D HN 0.400 nan 8.370 nan 0.000 0.437 93 T N -3.600 110.941 114.554 -0.021 0.000 2.887 93 T HA 0.504 4.855 4.350 0.001 0.000 0.292 93 T C 1.321 176.028 174.700 0.011 0.000 1.087 93 T CA -0.580 61.566 62.100 0.077 0.000 1.009 93 T CB 1.459 70.393 68.868 0.111 0.000 1.203 93 T HN 0.236 nan 8.240 nan 0.000 0.518 94 G N -0.001 108.903 108.800 0.173 0.000 2.469 94 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 94 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 94 G C 1.226 176.061 174.900 -0.108 0.000 1.136 94 G CA 0.989 46.198 45.100 0.181 0.000 0.759 94 G HN 0.823 nan 8.290 nan 0.000 0.562 95 E N 1.210 121.135 120.200 -0.458 0.000 2.046 95 E HA -0.126 4.224 4.350 0.001 0.000 0.190 95 E C 2.882 179.214 176.600 -0.446 0.000 0.982 95 E CA 1.482 57.434 56.400 -0.747 0.000 0.800 95 E CB -0.341 28.241 29.700 -1.863 0.000 0.756 95 E HN 0.502 nan 8.360 nan 0.000 0.449 96 S N 0.257 115.733 115.700 -0.373 0.000 2.423 96 S HA -0.099 4.371 4.470 0.001 0.000 0.231 96 S C 1.861 176.294 174.600 -0.280 0.000 1.014 96 S CA 0.566 58.606 58.200 -0.267 0.000 0.965 96 S CB -0.114 62.958 63.200 -0.213 0.000 0.785 96 S HN 0.158 nan 8.310 nan 0.000 0.495 97 Q N 1.114 120.705 119.800 -0.349 0.000 2.119 97 Q HA 0.091 4.431 4.340 0.001 0.000 0.201 97 Q C 2.290 178.145 176.000 -0.241 0.000 0.972 97 Q CA 1.143 56.666 55.803 -0.467 0.000 0.847 97 Q CB -0.526 27.577 28.738 -1.059 0.000 0.903 97 Q HN 0.631 nan 8.270 nan 0.000 0.433 98 I N 0.530 121.004 120.570 -0.160 0.000 2.194 98 I HA -0.327 3.843 4.170 0.001 0.000 0.246 98 I C 2.533 178.655 176.117 0.008 0.000 1.093 98 I CA 1.350 62.624 61.300 -0.043 0.000 1.355 98 I CB -0.212 37.737 38.000 -0.084 0.000 1.046 98 I HN 0.172 nan 8.210 nan 0.000 0.413 99 R N 0.437 120.925 120.500 -0.020 0.000 2.075 99 R HA -0.178 4.163 4.340 0.001 0.000 0.232 99 R C 2.370 178.635 176.300 -0.058 0.000 1.126 99 R CA 1.238 57.387 56.100 0.083 0.000 0.963 99 R CB -0.285 30.036 30.300 0.035 0.000 0.858 99 R HN 0.315 nan 8.270 nan 0.000 0.435 100 K N 0.432 120.695 120.400 -0.228 0.000 2.002 100 K HA -0.133 4.187 4.320 0.001 0.000 0.209 100 K C 1.838 178.145 176.600 -0.489 0.000 1.048 100 K CA 1.522 57.553 56.287 -0.426 0.000 0.930 100 K CB -0.114 32.002 32.500 -0.639 0.000 0.714 100 K HN 0.057 nan 8.250 nan 0.000 0.438 101 F N 0.986 120.767 119.950 -0.283 0.000 2.234 101 F HA -0.137 4.391 4.527 0.001 0.000 0.299 101 F C 2.541 178.234 175.800 -0.178 0.000 1.087 101 F CA 0.884 58.720 58.000 -0.272 0.000 1.340 101 F CB 0.058 38.974 39.000 -0.140 0.000 1.031 101 F HN 0.071 nan 8.300 nan 0.000 0.500 102 S N 0.071 115.789 115.700 0.029 0.000 2.368 102 S HA -0.167 4.304 4.470 0.001 0.000 0.224 102 S C 2.352 176.911 174.600 -0.069 0.000 1.029 102 S CA 0.981 59.173 58.200 -0.012 0.000 0.988 102 S CB -0.601 62.582 63.200 -0.029 0.000 0.838 102 S HN 0.379 nan 8.310 nan 0.000 0.462 103 A N 1.534 124.276 122.820 -0.130 0.000 1.902 103 A HA -0.002 4.318 4.320 0.001 0.000 0.217 103 A C 2.119 179.670 177.584 -0.054 0.000 1.181 103 A CA 1.136 53.103 52.037 -0.116 0.000 0.623 103 A CB -0.748 18.167 19.000 -0.142 0.000 0.818 103 A HN 0.441 nan 8.150 nan 0.000 0.443 104 L N -0.783 120.330 121.223 -0.183 0.000 2.046 104 L HA -0.196 4.144 4.340 0.001 0.000 0.208 104 L C 3.101 180.065 176.870 0.156 0.000 1.077 104 L CA 1.092 55.797 54.840 -0.224 0.000 0.747 104 L CB -0.559 40.925 42.059 -0.958 0.000 0.896 104 L HN 0.432 nan 8.230 nan 0.000 0.432 105 A N 0.053 123.014 122.820 0.235 0.000 1.902 105 A HA -0.201 4.119 4.320 0.001 0.000 0.217 105 A C 2.406 180.342 177.584 0.588 0.000 1.181 105 A CA 1.480 53.809 52.037 0.487 0.000 0.623 105 A CB -0.475 18.706 19.000 0.302 0.000 0.818 105 A HN 0.306 nan 8.150 nan 0.000 0.443 106 R N -2.197 118.566 120.500 0.437 0.000 2.096 106 R HA -0.156 4.185 4.340 0.001 0.000 0.235 106 R C 2.164 178.611 176.300 0.245 0.000 1.127 106 R CA 1.678 57.928 56.100 0.249 0.000 0.968 106 R CB -0.533 29.784 30.300 0.029 0.000 0.861 106 R HN 0.718 nan 8.270 nan 0.000 0.440 107 Y N 2.155 122.535 120.300 0.132 0.000 2.114 107 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 107 Y C 2.115 178.107 175.900 0.152 0.000 1.143 107 Y CA 1.546 59.707 58.100 0.102 0.000 1.135 107 Y CB -0.036 38.457 38.460 0.055 0.000 0.980 107 Y HN -0.056 nan 8.280 nan 0.000 0.499 108 E N -0.534 119.738 120.200 0.119 0.000 2.150 108 E HA -0.249 4.102 4.350 0.001 0.000 0.193 108 E C 2.119 178.709 176.600 -0.017 0.000 0.985 108 E CA 0.961 57.354 56.400 -0.011 0.000 0.814 108 E CB -0.894 28.952 29.700 0.243 0.000 0.752 108 E HN 0.686 nan 8.360 nan 0.000 0.466 109 W N 2.435 123.757 121.300 0.036 0.000 2.358 109 W HA -0.186 4.474 4.660 0.001 0.000 0.303 109 W C 1.989 178.462 176.519 -0.077 0.000 1.208 109 W CA 1.576 58.966 57.345 0.074 0.000 1.274 109 W CB -0.072 29.502 29.460 0.190 0.000 1.138 109 W HN 0.126 nan 8.180 nan 0.000 0.515 110 Q N 1.695 121.564 119.800 0.116 0.000 2.226 110 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 110 Q C 1.725 177.643 176.000 -0.137 0.000 0.975 110 Q CA 1.796 57.606 55.803 0.012 0.000 0.866 110 Q CB -0.386 28.351 28.738 -0.001 0.000 0.915 110 Q HN 0.520 nan 8.270 nan 0.000 0.440 111 R N -1.538 118.797 120.500 -0.274 0.000 2.466 111 R HA 0.305 4.645 4.340 0.001 0.000 0.279 111 R C 0.902 176.954 176.300 -0.413 0.000 0.976 111 R CA 0.530 56.449 56.100 -0.301 0.000 1.081 111 R CB -0.043 30.069 30.300 -0.314 0.000 1.215 111 R HN 0.173 nan 8.270 nan 0.000 0.546 112 G N 1.722 110.121 108.800 -0.670 0.000 2.148 112 G HA2 -0.330 3.630 3.960 0.001 0.000 0.254 112 G HA3 -0.330 3.630 3.960 0.001 0.000 0.254 112 G C -0.154 174.028 174.900 -1.197 0.000 0.981 112 G CA 0.262 44.629 45.100 -1.223 0.000 0.670 112 G HN 0.463 nan 8.290 nan 0.000 0.528 113 N N 0.444 118.688 118.700 -0.759 0.000 3.303 113 N HA 0.348 5.088 4.740 0.001 0.000 0.304 113 N C 1.243 176.544 175.510 -0.347 0.000 1.302 113 N CA -0.493 52.299 53.050 -0.431 0.000 1.213 113 N CB -0.535 37.809 38.487 -0.238 0.000 1.481 113 N HN 0.511 nan 8.380 nan 0.000 0.546 114 Y N 0.078 120.203 120.300 -0.293 0.000 2.293 114 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 114 Y C 2.314 178.125 175.900 -0.149 0.000 1.137 114 Y CA 0.695 58.562 58.100 -0.389 0.000 1.202 114 Y CB 0.237 38.350 38.460 -0.578 0.000 0.990 114 Y HN 0.284 nan 8.280 nan 0.000 0.537 115 K N 0.535 120.942 120.400 0.013 0.000 2.025 115 K HA -0.273 4.047 4.320 0.001 0.000 0.207 115 K C 2.194 178.783 176.600 -0.019 0.000 1.049 115 K CA 1.689 57.974 56.287 -0.003 0.000 0.933 115 K CB -0.086 32.380 32.500 -0.056 0.000 0.714 115 K HN 0.154 nan 8.250 nan 0.000 0.438 116 Q N 0.483 120.235 119.800 -0.079 0.000 2.119 116 Q HA -0.070 4.271 4.340 0.001 0.000 0.201 116 Q C 1.677 177.637 176.000 -0.066 0.000 0.972 116 Q CA 1.840 57.543 55.803 -0.166 0.000 0.847 116 Q CB -0.267 28.358 28.738 -0.189 0.000 0.903 116 Q HN 0.399 nan 8.270 nan 0.000 0.433 117 A N -0.716 122.196 122.820 0.153 0.000 1.877 117 A HA -0.184 4.137 4.320 0.001 0.000 0.216 117 A C 2.293 180.099 177.584 0.369 0.000 1.186 117 A CA 2.029 54.313 52.037 0.412 0.000 0.620 117 A CB -1.088 18.289 19.000 0.629 0.000 0.822 117 A HN 0.494 nan 8.150 nan 0.000 0.443 118 T N -0.957 113.790 114.554 0.323 0.000 2.821 118 T HA -0.097 4.253 4.350 0.001 0.000 0.267 118 T C 1.594 176.356 174.700 0.104 0.000 1.046 118 T CA 1.371 63.604 62.100 0.221 0.000 1.139 118 T CB -0.388 68.622 68.868 0.238 0.000 0.871 118 T HN 0.431 nan 8.240 nan 0.000 0.454 119 F N 0.971 120.881 119.950 -0.067 0.000 2.095 119 F HA -0.154 4.374 4.527 0.001 0.000 0.298 119 F C 2.029 177.780 175.800 -0.082 0.000 1.104 119 F CA 1.248 59.161 58.000 -0.145 0.000 1.232 119 F CB -0.523 38.308 39.000 -0.281 0.000 0.987 119 F HN 0.228 nan 8.300 nan 0.000 0.475 120 Y N -0.907 119.473 120.300 0.134 0.000 2.207 120 Y HA -0.282 4.268 4.550 0.001 0.000 0.287 120 Y C 2.297 178.139 175.900 -0.096 0.000 1.156 120 Y CA 0.651 58.786 58.100 0.059 0.000 1.182 120 Y CB -0.381 38.214 38.460 0.225 0.000 0.979 120 Y HN 0.205 nan 8.280 nan 0.000 0.521 121 L N 0.219 121.463 121.223 0.034 0.000 2.056 121 L HA -0.064 4.276 4.340 0.001 0.000 0.207 121 L C 2.381 179.153 176.870 -0.164 0.000 1.078 121 L CA 2.157 56.892 54.840 -0.175 0.000 0.749 121 L CB -1.216 40.583 42.059 -0.433 0.000 0.901 121 L HN 0.132 nan 8.230 nan 0.000 0.433 122 G N -1.038 107.651 108.800 -0.184 0.000 2.446 122 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 122 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 122 G C 1.429 176.174 174.900 -0.259 0.000 1.168 122 G CA 0.860 45.835 45.100 -0.208 0.000 0.771 122 G HN 0.545 nan 8.290 nan 0.000 0.551 123 E N 0.593 120.533 120.200 -0.432 0.000 2.038 123 E HA -0.136 4.214 4.350 0.001 0.000 0.195 123 E C 3.000 179.471 176.600 -0.215 0.000 1.000 123 E CA 0.839 56.923 56.400 -0.527 0.000 0.803 123 E CB -0.290 28.748 29.700 -1.103 0.000 0.750 123 E HN 0.389 nan 8.360 nan 0.000 0.448 124 A N 1.449 124.206 122.820 -0.105 0.000 1.903 124 A HA -0.250 4.070 4.320 0.001 0.000 0.219 124 A C 2.155 179.779 177.584 0.067 0.000 1.191 124 A CA 1.847 53.929 52.037 0.076 0.000 0.638 124 A CB -0.432 18.572 19.000 0.007 0.000 0.823 124 A HN 0.156 nan 8.150 nan 0.000 0.451 125 M N -1.646 117.957 119.600 0.006 0.000 2.319 125 M HA -0.066 4.415 4.480 0.001 0.000 0.265 125 M C 1.891 178.257 176.300 0.111 0.000 1.068 125 M CA 1.754 57.105 55.300 0.086 0.000 1.118 125 M CB -1.612 31.031 32.600 0.070 0.000 1.395 125 M HN 0.760 nan 8.290 nan 0.000 0.435 126 H N -0.066 118.936 119.070 -0.113 0.000 2.289 126 H HA -0.213 4.343 4.556 0.001 0.000 0.296 126 H C 1.714 176.863 175.328 -0.300 0.000 1.091 126 H CA 2.424 58.255 56.048 -0.362 0.000 1.274 126 H CB -0.204 29.155 29.762 -0.670 0.000 1.364 126 H HN 0.321 nan 8.280 nan 0.000 0.490 127 Y N -1.274 119.010 120.300 -0.027 0.000 2.242 127 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 127 Y C 2.377 178.266 175.900 -0.018 0.000 1.137 127 Y CA 1.195 59.270 58.100 -0.042 0.000 1.181 127 Y CB -0.488 37.973 38.460 0.003 0.000 0.989 127 Y HN 0.289 nan 8.280 nan 0.000 0.527 128 F N 0.468 120.457 119.950 0.065 0.000 2.102 128 F HA -0.085 4.442 4.527 0.001 0.000 0.298 128 F C 2.320 178.160 175.800 0.066 0.000 1.105 128 F CA 1.603 59.641 58.000 0.063 0.000 1.239 128 F CB -0.918 38.111 39.000 0.048 0.000 0.991 128 F HN -0.024 nan 8.300 nan 0.000 0.474 129 G N -0.139 108.594 108.800 -0.111 0.000 2.440 129 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 129 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 129 G C 1.366 176.128 174.900 -0.230 0.000 1.154 129 G CA 1.183 46.232 45.100 -0.085 0.000 0.767 129 G HN 0.356 nan 8.290 nan 0.000 0.552 130 D N 0.636 120.832 120.400 -0.341 0.000 2.097 130 D HA -0.128 4.513 4.640 0.001 0.000 0.195 130 D C 2.586 178.579 176.300 -0.511 0.000 0.989 130 D CA 1.095 54.694 54.000 -0.667 0.000 0.827 130 D CB -0.334 40.074 40.800 -0.653 0.000 0.966 130 D HN 0.565 nan 8.370 nan 0.000 0.456 131 I N -2.232 118.185 120.570 -0.256 0.000 3.334 131 I HA -0.016 4.154 4.170 0.001 0.000 0.282 131 I C 1.112 177.126 176.117 -0.171 0.000 1.313 131 I CA 1.072 62.329 61.300 -0.071 0.000 1.396 131 I CB 0.007 38.135 38.000 0.214 0.000 1.054 131 I HN -0.238 nan 8.210 nan 0.000 0.495 132 D N 2.035 122.212 120.400 -0.372 0.000 2.369 132 D HA 0.045 4.685 4.640 0.001 0.000 0.211 132 D C 0.904 177.093 176.300 -0.185 0.000 1.077 132 D CA 0.350 54.182 54.000 -0.279 0.000 0.842 132 D CB 0.369 40.884 40.800 -0.475 0.000 0.947 132 D HN 0.471 nan 8.370 nan 0.000 0.509 133 T N -2.132 112.133 114.554 -0.483 0.000 2.726 133 T HA 0.217 4.568 4.350 0.001 0.000 0.294 133 T C -1.798 172.686 174.700 -0.360 0.000 1.013 133 T CA -1.038 60.641 62.100 -0.702 0.000 0.996 133 T CB 1.402 69.648 68.868 -1.036 0.000 1.016 133 T HN -0.233 nan 8.240 nan 0.000 0.529 134 P HA 0.101 nan 4.420 nan 0.000 0.217 134 P C 1.031 178.094 177.300 -0.394 0.000 1.154 134 P CA 0.737 63.630 63.100 -0.346 0.000 0.841 134 P CB -0.126 31.258 31.700 -0.527 0.000 0.790 135 Y N -0.935 119.089 120.300 -0.460 0.000 2.200 135 Y HA -0.186 4.364 4.550 0.001 0.000 0.290 135 Y C 2.771 178.533 175.900 -0.231 0.000 1.137 135 Y CA 1.496 59.319 58.100 -0.461 0.000 1.163 135 Y CB -1.274 36.820 38.460 -0.610 0.000 0.988 135 Y HN 0.161 nan 8.280 nan 0.000 0.518 136 H N -0.609 118.351 119.070 -0.183 0.000 2.321 136 H HA -0.084 4.473 4.556 0.001 0.000 0.300 136 H C -0.679 174.660 175.328 0.017 0.000 1.087 136 H CA 1.774 57.727 56.048 -0.159 0.000 1.319 136 H CB -1.415 28.062 29.762 -0.475 0.000 1.379 136 H HN 0.264 nan 8.280 nan 0.000 0.501 137 P HA 0.014 nan 4.420 nan 0.000 0.233 137 P C 0.854 178.107 177.300 -0.078 0.000 1.167 137 P CA 0.999 64.095 63.100 -0.007 0.000 0.770 137 P CB 0.090 31.767 31.700 -0.038 0.000 0.837 138 A N -0.242 122.485 122.820 -0.155 0.000 2.218 138 A HA 0.084 4.404 4.320 0.001 0.000 0.209 138 A C 0.811 178.278 177.584 -0.197 0.000 1.168 138 A CA 0.106 51.992 52.037 -0.251 0.000 0.804 138 A CB -0.855 17.713 19.000 -0.720 0.000 0.834 138 A HN 0.046 nan 8.150 nan 0.000 0.482 139 N N -1.110 117.559 118.700 -0.052 0.000 2.747 139 N HA -0.126 4.615 4.740 0.001 0.000 0.249 139 N C -0.569 174.869 175.510 -0.120 0.000 1.107 139 N CA 1.028 54.070 53.050 -0.015 0.000 0.707 139 N CB -1.632 36.812 38.487 -0.072 0.000 1.054 139 N HN 0.225 nan 8.380 nan 0.000 0.555 140 V N 1.297 121.144 119.914 -0.112 0.000 2.318 140 V HA 0.288 4.409 4.120 0.001 0.000 0.271 140 V C 1.168 177.401 176.094 0.231 0.000 1.030 140 V CA -0.293 61.962 62.300 -0.077 0.000 0.844 140 V CB 1.255 32.850 31.823 -0.381 0.000 1.015 140 V HN 0.366 nan 8.190 nan 0.000 0.460 141 T N 2.335 116.889 114.554 0.000 0.000 2.824 141 T HA 0.544 4.895 4.350 0.001 0.000 0.277 141 T C 1.469 176.076 174.700 -0.155 0.000 0.975 141 T CA 0.041 62.047 62.100 -0.157 0.000 0.966 141 T CB 1.629 70.287 68.868 -0.350 0.000 1.054 141 T HN 0.597 nan 8.240 nan 0.000 0.533 142 A N 0.211 122.784 122.820 -0.413 0.000 2.019 142 A HA 0.035 4.356 4.320 0.001 0.000 0.219 142 A C 2.277 179.815 177.584 -0.078 0.000 1.164 142 A CA 1.403 53.309 52.037 -0.219 0.000 0.644 142 A CB -1.185 17.674 19.000 -0.235 0.000 0.805 142 A HN 0.692 nan 8.150 nan 0.000 0.449 143 V N 0.401 120.259 119.914 -0.094 0.000 2.453 143 V HA -0.168 3.952 4.120 0.001 0.000 0.247 143 V C 1.905 177.986 176.094 -0.022 0.000 1.048 143 V CA 2.056 64.324 62.300 -0.053 0.000 1.049 143 V CB -0.610 31.170 31.823 -0.072 0.000 0.672 143 V HN 0.504 nan 8.190 nan 0.000 0.457 144 D N -0.301 120.087 120.400 -0.020 0.000 2.224 144 D HA 0.018 4.659 4.640 0.001 0.000 0.205 144 D C 1.065 177.407 176.300 0.071 0.000 0.965 144 D CA 1.041 55.049 54.000 0.014 0.000 0.852 144 D CB 0.249 41.050 40.800 0.002 0.000 0.947 144 D HN 0.440 nan 8.370 nan 0.000 0.494 145 S N -1.459 114.306 115.700 0.109 0.000 2.592 145 S HA 0.502 4.972 4.470 0.001 0.000 0.275 145 S C 0.326 175.023 174.600 0.163 0.000 1.169 145 S CA -0.204 58.100 58.200 0.175 0.000 0.958 145 S CB 1.558 64.950 63.200 0.319 0.000 1.095 145 S HN -0.011 nan 8.310 nan 0.000 0.471 146 A N 3.596 126.501 122.820 0.142 0.000 2.076 146 A HA 0.125 4.445 4.320 0.001 0.000 0.220 146 A C 1.940 179.628 177.584 0.174 0.000 1.160 146 A CA 1.947 54.065 52.037 0.134 0.000 0.653 146 A CB -1.061 18.009 19.000 0.118 0.000 0.801 146 A HN 1.230 nan 8.150 nan 0.000 0.455 147 G N -1.843 107.096 108.800 0.231 0.000 2.572 147 G HA2 -0.117 3.843 3.960 0.001 0.000 0.216 147 G HA3 -0.117 3.843 3.960 0.001 0.000 0.216 147 G C 1.247 175.985 174.900 -0.270 0.000 1.133 147 G CA 1.025 46.282 45.100 0.261 0.000 0.791 147 G HN 0.780 nan 8.290 nan 0.000 0.538 148 H N 0.143 118.917 119.070 -0.494 0.000 2.253 148 H HA -0.108 4.448 4.556 0.001 0.000 0.296 148 H C 2.629 177.707 175.328 -0.417 0.000 1.074 148 H CA 2.200 57.718 56.048 -0.883 0.000 1.263 148 H CB -0.000 29.548 29.762 -0.357 0.000 1.363 148 H HN 0.088 nan 8.280 nan 0.000 0.489 149 V N 0.874 120.841 119.914 0.089 0.000 2.343 149 V HA -0.236 3.885 4.120 0.001 0.000 0.247 149 V C 2.293 178.458 176.094 0.120 0.000 1.051 149 V CA 2.129 64.496 62.300 0.110 0.000 1.036 149 V CB -0.474 31.411 31.823 0.103 0.000 0.654 149 V HN 0.407 nan 8.190 nan 0.000 0.451 150 K N -0.541 119.963 120.400 0.174 0.000 2.032 150 K HA -0.221 4.099 4.320 0.001 0.000 0.209 150 K C 2.099 178.933 176.600 0.390 0.000 1.048 150 K CA 2.113 58.612 56.287 0.353 0.000 0.927 150 K CB -0.401 32.411 32.500 0.520 0.000 0.712 150 K HN 0.459 nan 8.250 nan 0.000 0.441 151 F N 2.325 122.205 119.950 -0.117 0.000 2.134 151 F HA -0.171 4.356 4.527 0.001 0.000 0.299 151 F C 1.904 177.716 175.800 0.019 0.000 1.097 151 F CA 1.505 59.271 58.000 -0.389 0.000 1.264 151 F CB 0.116 38.596 39.000 -0.866 0.000 1.001 151 F HN 0.043 nan 8.300 nan 0.000 0.479 152 E N -0.797 119.404 120.200 0.001 0.000 2.150 152 E HA -0.146 4.204 4.350 0.001 0.000 0.193 152 E C 2.058 178.716 176.600 0.098 0.000 0.985 152 E CA 1.571 58.006 56.400 0.059 0.000 0.814 152 E CB -0.237 29.495 29.700 0.054 0.000 0.752 152 E HN 0.368 nan 8.360 nan 0.000 0.466 153 T N 0.981 115.616 114.554 0.135 0.000 2.812 153 T HA -0.130 4.220 4.350 0.001 0.000 0.264 153 T C 1.469 176.273 174.700 0.173 0.000 1.042 153 T CA 0.792 62.983 62.100 0.152 0.000 1.140 153 T CB -0.341 68.635 68.868 0.181 0.000 0.870 153 T HN 0.179 nan 8.240 nan 0.000 0.445 154 F N 2.456 122.471 119.950 0.108 0.000 2.091 154 F HA -0.134 4.394 4.527 0.001 0.000 0.299 154 F C 2.434 178.253 175.800 0.032 0.000 1.103 154 F CA 1.376 59.462 58.000 0.144 0.000 1.228 154 F CB -0.607 38.598 39.000 0.342 0.000 0.984 154 F HN 0.143 nan 8.300 nan 0.000 0.477 155 A N -0.235 122.574 122.820 -0.018 0.000 1.898 155 A HA -0.210 4.110 4.320 0.001 0.000 0.216 155 A C 2.051 179.588 177.584 -0.078 0.000 1.181 155 A CA 1.754 53.741 52.037 -0.084 0.000 0.620 155 A CB -0.987 17.999 19.000 -0.024 0.000 0.819 155 A HN 0.538 nan 8.150 nan 0.000 0.442 156 E N 0.500 120.683 120.200 -0.028 0.000 2.077 156 E HA -0.199 4.151 4.350 0.001 0.000 0.193 156 E C 1.756 178.312 176.600 -0.073 0.000 0.989 156 E CA 1.850 58.229 56.400 -0.034 0.000 0.800 156 E CB -0.345 29.370 29.700 0.024 0.000 0.746 156 E HN 0.702 nan 8.360 nan 0.000 0.452 157 E N -0.392 119.757 120.200 -0.085 0.000 2.204 157 E HA -0.100 4.250 4.350 0.001 0.000 0.195 157 E C 1.457 177.940 176.600 -0.196 0.000 0.990 157 E CA 0.849 57.179 56.400 -0.117 0.000 0.821 157 E CB 0.033 29.670 29.700 -0.104 0.000 0.750 157 E HN 0.127 nan 8.360 nan 0.000 0.477 158 R N 0.367 120.707 120.500 -0.266 0.000 2.546 158 R HA 0.087 4.428 4.340 0.001 0.000 0.320 158 R C 1.583 177.646 176.300 -0.394 0.000 1.021 158 R CA -0.089 55.777 56.100 -0.390 0.000 1.088 158 R CB 0.373 30.336 30.300 -0.561 0.000 1.278 158 R HN 0.073 nan 8.270 nan 0.000 0.557 159 K N 0.694 120.966 120.400 -0.213 0.000 2.147 159 K HA -0.120 4.201 4.320 0.001 0.000 0.205 159 K C 0.867 177.358 176.600 -0.181 0.000 1.049 159 K CA 1.132 57.331 56.287 -0.147 0.000 0.936 159 K CB 0.124 32.537 32.500 -0.144 0.000 0.722 159 K HN -0.011 nan 8.250 nan 0.000 0.446 160 E N 1.835 121.915 120.200 -0.200 0.000 2.160 160 E HA -0.221 4.130 4.350 0.001 0.000 0.195 160 E C 2.071 178.541 176.600 -0.216 0.000 0.991 160 E CA 1.687 57.983 56.400 -0.174 0.000 0.810 160 E CB -0.198 29.412 29.700 -0.149 0.000 0.742 160 E HN 0.772 nan 8.360 nan 0.000 0.466 161 Q N -0.813 118.761 119.800 -0.376 0.000 2.444 161 Q HA -0.034 4.306 4.340 0.001 0.000 0.206 161 Q C 0.733 176.521 176.000 -0.353 0.000 0.948 161 Q CA 0.606 56.166 55.803 -0.405 0.000 0.946 161 Q CB -0.079 28.349 28.738 -0.516 0.000 1.027 161 Q HN 0.422 nan 8.270 nan 0.000 0.513 162 Y N 0.534 120.760 120.300 -0.123 0.000 2.531 162 Y HA 0.328 4.878 4.550 0.001 0.000 0.249 162 Y C 0.060 175.881 175.900 -0.131 0.000 1.168 162 Y CA -0.971 57.051 58.100 -0.129 0.000 1.226 162 Y CB 0.946 39.302 38.460 -0.174 0.000 1.177 162 Y HN -0.077 nan 8.280 nan 0.000 0.527 163 K N 2.510 122.910 120.400 0.001 0.000 2.401 163 K HA 0.245 4.566 4.320 0.001 0.000 0.278 163 K C -0.277 176.315 176.600 -0.012 0.000 1.018 163 K CA 0.056 56.327 56.287 -0.027 0.000 0.981 163 K CB 0.590 33.063 32.500 -0.045 0.000 0.933 163 K HN 0.265 nan 8.250 nan 0.000 0.477 164 I N -0.591 119.971 120.570 -0.014 0.000 2.892 164 I HA 0.411 4.581 4.170 0.001 0.000 0.306 164 I C -0.031 176.086 176.117 0.000 0.000 1.078 164 I CA -0.964 60.331 61.300 -0.007 0.000 1.032 164 I CB 2.124 40.117 38.000 -0.013 0.000 1.229 164 I HN 0.521 nan 8.210 nan 0.000 0.435 165 N N 0.370 119.074 118.700 0.007 0.000 2.160 165 N HA 0.198 4.938 4.740 0.001 0.000 0.226 165 N C -0.167 175.361 175.510 0.030 0.000 1.256 165 N CA -0.221 52.839 53.050 0.017 0.000 0.890 165 N CB 1.025 39.518 38.487 0.011 0.000 1.116 165 N HN 0.787 nan 8.380 nan 0.000 0.517 166 T N -1.787 112.784 114.554 0.028 0.000 2.868 166 T HA 0.653 5.003 4.350 0.001 0.000 0.306 166 T C -0.264 174.450 174.700 0.023 0.000 1.224 166 T CA -0.186 61.941 62.100 0.045 0.000 1.012 166 T CB 1.350 70.240 68.868 0.037 0.000 1.221 166 T HN 0.070 nan 8.240 nan 0.000 0.499 167 A N 0.996 123.841 122.820 0.043 0.000 2.169 167 A HA 0.524 4.845 4.320 0.001 0.000 0.212 167 A C 1.716 179.215 177.584 -0.142 0.000 1.153 167 A CA 1.314 53.286 52.037 -0.108 0.000 0.756 167 A CB -0.866 18.018 19.000 -0.193 0.000 0.813 167 A HN 2.012 nan 8.150 nan 0.000 0.471 168 G N -2.900 105.881 108.800 -0.033 0.000 2.253 168 G HA2 -0.167 3.794 3.960 0.001 0.000 0.209 168 G HA3 -0.167 3.794 3.960 0.001 0.000 0.209 168 G C -0.006 174.906 174.900 0.020 0.000 0.997 168 G CA -0.034 45.050 45.100 -0.028 0.000 0.640 168 G HN 0.863 nan 8.290 nan 0.000 0.496 169 C N 0.768 120.114 119.300 0.077 0.000 3.170 169 C HA 0.692 5.152 4.460 0.001 0.000 0.319 169 C C -0.158 174.967 174.990 0.223 0.000 1.260 169 C CA -1.341 57.754 59.018 0.129 0.000 1.374 169 C CB 1.971 29.786 27.740 0.126 0.000 1.739 169 C HN 0.367 nan 8.230 nan 0.000 0.479 170 K N 0.963 121.448 120.400 0.141 0.000 2.120 170 K HA 0.258 4.578 4.320 0.001 0.000 0.245 170 K C 1.340 177.978 176.600 0.064 0.000 1.024 170 K CA 0.010 56.337 56.287 0.067 0.000 0.906 170 K CB 0.351 32.865 32.500 0.022 0.000 1.051 170 K HN 0.912 nan 8.250 nan 0.000 0.491 171 T N -2.108 112.314 114.554 -0.221 0.000 3.085 171 T HA -0.101 4.250 4.350 0.001 0.000 0.263 171 T C 0.939 175.576 174.700 -0.106 0.000 1.127 171 T CA 0.662 62.470 62.100 -0.486 0.000 1.103 171 T CB -0.235 68.108 68.868 -0.875 0.000 0.921 171 T HN 0.513 nan 8.240 nan 0.000 0.510 172 N N 1.072 119.763 118.700 -0.015 0.000 2.383 172 N HA 0.056 4.796 4.740 0.001 0.000 0.192 172 N C 0.100 175.646 175.510 0.060 0.000 1.141 172 N CA -0.140 52.929 53.050 0.031 0.000 0.851 172 N CB -0.031 38.471 38.487 0.025 0.000 0.976 172 N HN 0.585 nan 8.380 nan 0.000 0.465 173 E N -0.776 119.486 120.200 0.103 0.000 2.259 173 E HA 0.568 4.918 4.350 0.001 0.000 0.257 173 E C 0.636 177.316 176.600 0.132 0.000 0.998 173 E CA -0.630 55.837 56.400 0.112 0.000 0.866 173 E CB 1.159 30.932 29.700 0.121 0.000 1.220 173 E HN 0.036 nan 8.360 nan 0.000 0.415 174 A N 1.100 123.984 122.820 0.108 0.000 1.881 174 A HA -0.272 4.048 4.320 0.001 0.000 0.219 174 A C 1.919 179.569 177.584 0.109 0.000 1.215 174 A CA 2.025 54.118 52.037 0.095 0.000 0.648 174 A CB -0.933 18.118 19.000 0.085 0.000 0.832 174 A HN 0.756 nan 8.150 nan 0.000 0.455 175 F N -1.013 118.921 119.950 -0.027 0.000 2.120 175 F HA -0.276 4.252 4.527 0.001 0.000 0.300 175 F C 2.147 177.875 175.800 -0.120 0.000 1.095 175 F CA 2.233 60.172 58.000 -0.102 0.000 1.249 175 F CB -0.249 38.606 39.000 -0.240 0.000 0.995 175 F HN 0.349 nan 8.300 nan 0.000 0.480 176 Y N -0.035 120.206 120.300 -0.098 0.000 2.269 176 Y HA -0.129 4.422 4.550 0.001 0.000 0.294 176 Y C 2.880 178.695 175.900 -0.141 0.000 1.120 176 Y CA 1.384 59.319 58.100 -0.275 0.000 1.159 176 Y CB -0.931 37.271 38.460 -0.429 0.000 1.024 176 Y HN 0.154 nan 8.280 nan 0.000 0.532 177 T N -2.416 112.182 114.554 0.073 0.000 2.821 177 T HA -0.171 4.179 4.350 0.001 0.000 0.267 177 T C 1.359 176.029 174.700 -0.049 0.000 1.046 177 T CA 1.603 63.713 62.100 0.016 0.000 1.139 177 T CB -0.460 68.420 68.868 0.020 0.000 0.871 177 T HN 0.127 nan 8.240 nan 0.000 0.454 178 D N 1.368 121.740 120.400 -0.047 0.000 2.221 178 D HA -0.005 4.636 4.640 0.001 0.000 0.204 178 D C 1.936 178.157 176.300 -0.132 0.000 0.982 178 D CA 0.707 54.676 54.000 -0.050 0.000 0.857 178 D CB -0.372 40.430 40.800 0.003 0.000 0.934 178 D HN 0.491 nan 8.370 nan 0.000 0.475 179 I N 0.115 120.543 120.570 -0.237 0.000 2.493 179 I HA -0.178 3.993 4.170 0.001 0.000 0.254 179 I C 1.867 177.539 176.117 -0.742 0.000 1.160 179 I CA 0.668 61.642 61.300 -0.543 0.000 1.445 179 I CB 0.001 37.717 38.000 -0.473 0.000 1.086 179 I HN 0.003 nan 8.210 nan 0.000 0.433 180 L N -0.049 120.923 121.223 -0.418 0.000 2.567 180 L HA 0.016 4.356 4.340 0.001 0.000 0.225 180 L C 2.147 178.847 176.870 -0.282 0.000 1.119 180 L CA 0.285 54.884 54.840 -0.401 0.000 0.871 180 L CB -0.315 41.527 42.059 -0.363 0.000 1.036 180 L HN 0.117 nan 8.230 nan 0.000 0.459 181 K N 0.139 120.409 120.400 -0.217 0.000 2.097 181 K HA -0.094 4.227 4.320 0.001 0.000 0.205 181 K C 0.870 177.414 176.600 -0.093 0.000 1.050 181 K CA 0.673 56.890 56.287 -0.117 0.000 0.938 181 K CB -0.086 32.377 32.500 -0.060 0.000 0.718 181 K HN 0.083 nan 8.250 nan 0.000 0.442 182 N N 1.288 119.924 118.700 -0.107 0.000 2.462 182 N HA 0.025 4.765 4.740 0.001 0.000 0.242 182 N C 0.125 175.611 175.510 -0.040 0.000 1.010 182 N CA 0.038 53.071 53.050 -0.028 0.000 0.939 182 N CB 0.995 39.523 38.487 0.069 0.000 1.127 182 N HN -0.162 nan 8.380 nan 0.000 0.509 183 K N 0.824 121.215 120.400 -0.015 0.000 2.439 183 K HA -0.048 4.272 4.320 0.001 0.000 0.197 183 K C -0.148 176.490 176.600 0.064 0.000 1.041 183 K CA 0.436 56.723 56.287 0.001 0.000 0.970 183 K CB -0.118 32.379 32.500 -0.004 0.000 0.773 183 K HN 0.537 nan 8.250 nan 0.000 0.479 184 D N 0.636 121.087 120.400 0.085 0.000 2.416 184 D HA -0.052 4.588 4.640 0.001 0.000 0.240 184 D C 0.877 177.296 176.300 0.197 0.000 1.250 184 D CA -0.253 53.822 54.000 0.126 0.000 0.967 184 D CB -0.231 40.627 40.800 0.096 0.000 1.059 184 D HN -0.030 nan 8.370 nan 0.000 0.512 185 F N 4.554 124.573 119.950 0.114 0.000 2.091 185 F HA -0.281 4.247 4.527 0.001 0.000 0.299 185 F C 1.616 177.573 175.800 0.262 0.000 1.103 185 F CA 1.487 59.614 58.000 0.212 0.000 1.228 185 F CB -0.017 39.076 39.000 0.155 0.000 0.984 185 F HN 0.270 nan 8.300 nan 0.000 0.477 186 N N 0.793 119.631 118.700 0.231 0.000 2.104 186 N HA -0.167 4.574 4.740 0.001 0.000 0.190 186 N C 1.972 177.458 175.510 -0.039 0.000 1.024 186 N CA 1.620 54.717 53.050 0.078 0.000 0.853 186 N CB -0.909 37.656 38.487 0.130 0.000 1.008 186 N HN 0.466 nan 8.380 nan 0.000 0.424 187 A N -0.132 122.704 122.820 0.027 0.000 1.898 187 A HA -0.131 4.190 4.320 0.001 0.000 0.216 187 A C 2.180 179.757 177.584 -0.011 0.000 1.181 187 A CA 1.281 53.328 52.037 0.018 0.000 0.620 187 A CB -1.188 17.847 19.000 0.057 0.000 0.819 187 A HN 0.530 nan 8.150 nan 0.000 0.442 188 W N 0.927 122.139 121.300 -0.148 0.000 2.317 188 W HA -0.231 4.430 4.660 0.001 0.000 0.318 188 W C 2.614 178.999 176.519 -0.223 0.000 1.227 188 W CA 2.375 59.606 57.345 -0.190 0.000 1.269 188 W CB -0.659 28.653 29.460 -0.246 0.000 1.155 188 W HN 0.264 nan 8.180 nan 0.000 0.484 189 S N 0.277 115.518 115.700 -0.765 0.000 2.370 189 S HA -0.293 4.177 4.470 0.001 0.000 0.226 189 S C 2.105 176.410 174.600 -0.491 0.000 1.033 189 S CA 1.945 59.559 58.200 -0.976 0.000 1.011 189 S CB -0.750 62.037 63.200 -0.688 0.000 0.852 189 S HN 0.404 nan 8.310 nan 0.000 0.457 190 K N 0.257 120.475 120.400 -0.303 0.000 2.032 190 K HA -0.125 4.195 4.320 0.001 0.000 0.209 190 K C 1.872 178.441 176.600 -0.051 0.000 1.048 190 K CA 1.674 57.866 56.287 -0.159 0.000 0.927 190 K CB -0.147 32.304 32.500 -0.081 0.000 0.712 190 K HN 0.301 nan 8.250 nan 0.000 0.441 191 E N -0.394 119.740 120.200 -0.110 0.000 2.158 191 E HA -0.154 4.197 4.350 0.001 0.000 0.191 191 E C 1.737 178.296 176.600 -0.069 0.000 0.982 191 E CA 0.708 57.086 56.400 -0.037 0.000 0.823 191 E CB -0.358 29.324 29.700 -0.031 0.000 0.766 191 E HN 0.450 nan 8.360 nan 0.000 0.468 192 Y N 1.686 121.716 120.300 -0.451 0.000 2.145 192 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 192 Y C 2.339 178.221 175.900 -0.030 0.000 1.145 192 Y CA 1.972 59.810 58.100 -0.437 0.000 1.148 192 Y CB -0.172 37.593 38.460 -1.158 0.000 0.981 192 Y HN 0.031 nan 8.280 nan 0.000 0.507 193 A N 0.617 123.529 122.820 0.152 0.000 1.902 193 A HA -0.211 4.109 4.320 0.001 0.000 0.217 193 A C 2.307 180.182 177.584 0.486 0.000 1.181 193 A CA 1.723 54.029 52.037 0.448 0.000 0.623 193 A CB -0.867 18.349 19.000 0.361 0.000 0.818 193 A HN 0.582 nan 8.150 nan 0.000 0.443 194 R N -0.456 120.289 120.500 0.409 0.000 2.103 194 R HA -0.142 4.198 4.340 0.001 0.000 0.242 194 R C 2.227 178.605 176.300 0.130 0.000 1.142 194 R CA 1.859 58.182 56.100 0.373 0.000 0.960 194 R CB -0.787 29.684 30.300 0.286 0.000 0.858 194 R HN 0.442 nan 8.270 nan 0.000 0.439 195 G N -0.130 108.674 108.800 0.007 0.000 2.446 195 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 195 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 195 G C 1.245 176.041 174.900 -0.173 0.000 1.168 195 G CA 0.797 45.805 45.100 -0.154 0.000 0.771 195 G HN 0.342 nan 8.290 nan 0.000 0.551 196 F N 1.479 121.440 119.950 0.017 0.000 2.234 196 F HA 0.091 4.619 4.527 0.001 0.000 0.299 196 F C 3.000 178.820 175.800 0.033 0.000 1.087 196 F CA 0.805 58.834 58.000 0.049 0.000 1.340 196 F CB 0.059 39.176 39.000 0.194 0.000 1.031 196 F HN 0.242 nan 8.300 nan 0.000 0.500 197 A N -0.206 122.761 122.820 0.245 0.000 2.016 197 A HA -0.105 4.215 4.320 0.001 0.000 0.217 197 A C 2.131 179.726 177.584 0.017 0.000 1.162 197 A CA 1.027 53.143 52.037 0.132 0.000 0.662 197 A CB -0.385 18.742 19.000 0.211 0.000 0.812 197 A HN 0.264 nan 8.150 nan 0.000 0.450 198 K N -0.725 119.674 120.400 -0.002 0.000 2.103 198 K HA -0.066 4.254 4.320 0.001 0.000 0.204 198 K C 1.985 178.579 176.600 -0.010 0.000 1.052 198 K CA 1.638 57.905 56.287 -0.033 0.000 0.945 198 K CB -0.305 32.164 32.500 -0.050 0.000 0.722 198 K HN 0.423 nan 8.250 nan 0.000 0.443 199 T N 0.415 114.967 114.554 -0.003 0.000 2.746 199 T HA -0.113 4.237 4.350 0.001 0.000 0.267 199 T C 1.922 176.628 174.700 0.011 0.000 1.039 199 T CA 1.483 63.586 62.100 0.005 0.000 1.142 199 T CB -0.472 68.398 68.868 0.003 0.000 0.866 199 T HN 0.462 nan 8.240 nan 0.000 0.444 200 G N 1.465 110.272 108.800 0.011 0.000 2.421 200 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 200 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 200 G C 1.487 176.356 174.900 -0.052 0.000 1.171 200 G CA 1.143 46.223 45.100 -0.033 0.000 0.775 200 G HN 0.494 nan 8.290 nan 0.000 0.543 201 K N 0.335 120.719 120.400 -0.026 0.000 2.097 201 K HA -0.053 4.267 4.320 0.001 0.000 0.205 201 K C 2.622 179.299 176.600 0.128 0.000 1.050 201 K CA 1.538 57.830 56.287 0.008 0.000 0.938 201 K CB -0.328 32.183 32.500 0.017 0.000 0.718 201 K HN 0.251 nan 8.250 nan 0.000 0.442 202 S N 0.521 116.280 115.700 0.098 0.000 2.368 202 S HA -0.100 4.370 4.470 0.001 0.000 0.225 202 S C 1.884 176.554 174.600 0.118 0.000 1.030 202 S CA 1.113 59.389 58.200 0.128 0.000 0.999 202 S CB -0.216 63.025 63.200 0.068 0.000 0.844 202 S HN 0.322 nan 8.310 nan 0.000 0.459 203 I N 0.909 121.508 120.570 0.049 0.000 2.361 203 I HA -0.115 4.056 4.170 0.001 0.000 0.251 203 I C 2.118 178.183 176.117 -0.087 0.000 1.133 203 I CA 1.197 62.509 61.300 0.019 0.000 1.413 203 I CB -1.373 36.598 38.000 -0.048 0.000 1.073 203 I HN 0.480 nan 8.210 nan 0.000 0.424 204 Y N 1.261 121.378 120.300 -0.304 0.000 2.128 204 Y HA -0.293 4.257 4.550 0.001 0.000 0.284 204 Y C 2.434 178.073 175.900 -0.434 0.000 1.154 204 Y CA 1.864 59.620 58.100 -0.573 0.000 1.149 204 Y CB -0.696 37.271 38.460 -0.822 0.000 0.976 204 Y HN 0.111 nan 8.280 nan 0.000 0.505 205 Y N -0.649 119.560 120.300 -0.152 0.000 2.420 205 Y HA -0.096 4.454 4.550 0.001 0.000 0.292 205 Y C 2.825 178.699 175.900 -0.044 0.000 1.119 205 Y CA 1.083 59.102 58.100 -0.134 0.000 1.229 205 Y CB -0.242 38.216 38.460 -0.003 0.000 1.026 205 Y HN 0.276 nan 8.280 nan 0.000 0.554 206 S N -1.901 113.801 115.700 0.004 0.000 2.470 206 S HA -0.014 4.457 4.470 0.001 0.000 0.222 206 S C 0.872 174.879 174.600 -0.988 0.000 1.024 206 S CA 1.136 59.199 58.200 -0.228 0.000 0.931 206 S CB -0.095 63.139 63.200 0.056 0.000 0.791 206 S HN 0.515 nan 8.310 nan 0.000 0.513 207 H N -0.718 117.995 119.070 -0.596 0.000 3.429 207 H HA 0.542 5.098 4.556 0.001 0.000 0.230 207 H C 1.771 177.004 175.328 -0.159 0.000 0.948 207 H CA 0.353 56.122 56.048 -0.464 0.000 1.035 207 H CB 0.195 29.912 29.762 -0.076 0.000 1.350 207 H HN 0.407 nan 8.280 nan 0.000 0.600 208 A N 0.820 123.517 122.820 -0.206 0.000 2.169 208 A HA 0.197 4.517 4.320 0.001 0.000 0.210 208 A C 1.196 178.480 177.584 -0.501 0.000 1.168 208 A CA 0.476 52.182 52.037 -0.552 0.000 0.813 208 A CB -0.096 18.340 19.000 -0.940 0.000 0.861 208 A HN 0.328 nan 8.150 nan 0.000 0.481 209 S N -0.741 114.656 115.700 -0.505 0.000 2.608 209 S HA 0.243 4.713 4.470 0.001 0.000 0.261 209 S C 1.032 175.696 174.600 0.107 0.000 1.314 209 S CA -0.250 57.649 58.200 -0.501 0.000 0.992 209 S CB 0.158 62.720 63.200 -1.063 0.000 0.935 209 S HN 0.197 nan 8.310 nan 0.000 0.564 210 M N 1.310 120.997 119.600 0.146 0.000 2.706 210 M HA -0.009 4.471 4.480 0.001 0.000 0.251 210 M C 1.735 177.979 176.300 -0.094 0.000 1.070 210 M CA 0.637 56.011 55.300 0.123 0.000 1.073 210 M CB -1.731 30.936 32.600 0.112 0.000 1.449 210 M HN 0.737 nan 8.290 nan 0.000 0.531 211 S N -1.106 114.449 115.700 -0.243 0.000 2.496 211 S HA 0.028 4.498 4.470 0.001 0.000 0.224 211 S C 0.743 175.064 174.600 -0.465 0.000 0.996 211 S CA 0.335 58.295 58.200 -0.400 0.000 0.927 211 S CB 0.072 62.947 63.200 -0.542 0.000 0.774 211 S HN 0.474 nan 8.310 nan 0.000 0.524 212 H N 0.925 119.935 119.070 -0.100 0.000 2.649 212 H HA 0.524 5.080 4.556 0.001 0.000 0.337 212 H C 0.555 175.739 175.328 -0.240 0.000 1.282 212 H CA -0.477 55.506 56.048 -0.108 0.000 1.333 212 H CB 0.861 30.604 29.762 -0.031 0.000 1.787 212 H HN 0.253 nan 8.280 nan 0.000 0.632 213 S N -0.911 114.758 115.700 -0.052 0.000 2.738 213 S HA 0.092 4.562 4.470 0.001 0.000 0.284 213 S C 0.914 175.306 174.600 -0.347 0.000 1.146 213 S CA -0.851 57.200 58.200 -0.248 0.000 0.997 213 S CB 0.775 63.948 63.200 -0.045 0.000 1.081 213 S HN 0.710 nan 8.310 nan 0.000 0.553 214 W N 0.498 121.672 121.300 -0.210 0.000 2.355 214 W HA -0.050 4.611 4.660 0.001 0.000 0.309 214 W C 1.986 178.554 176.519 0.081 0.000 1.206 214 W CA 1.091 58.335 57.345 -0.168 0.000 1.284 214 W CB -0.520 28.887 29.460 -0.088 0.000 1.145 214 W HN 0.655 nan 8.180 nan 0.000 0.502 215 D N 0.363 120.963 120.400 0.334 0.000 2.149 215 D HA -0.203 4.438 4.640 0.001 0.000 0.194 215 D C 1.482 177.993 176.300 0.352 0.000 1.001 215 D CA 1.839 56.025 54.000 0.310 0.000 0.849 215 D CB -0.681 40.245 40.800 0.209 0.000 0.939 215 D HN 0.169 nan 8.370 nan 0.000 0.449 216 D N -0.423 120.165 120.400 0.314 0.000 2.117 216 D HA -0.145 4.496 4.640 0.001 0.000 0.197 216 D C 2.033 178.664 176.300 0.550 0.000 0.987 216 D CA 0.604 54.854 54.000 0.418 0.000 0.829 216 D CB -0.458 40.506 40.800 0.273 0.000 0.961 216 D HN 0.328 nan 8.370 nan 0.000 0.460 217 W N 1.450 122.846 121.300 0.160 0.000 2.363 217 W HA -0.102 4.559 4.660 0.001 0.000 0.296 217 W C 2.182 178.919 176.519 0.364 0.000 1.212 217 W CA 0.766 58.202 57.345 0.151 0.000 1.260 217 W CB -1.007 28.220 29.460 -0.387 0.000 1.131 217 W HN 0.075 nan 8.180 nan 0.000 0.530 218 D N -1.514 119.297 120.400 0.684 0.000 2.097 218 D HA -0.280 4.360 4.640 0.001 0.000 0.195 218 D C 2.059 178.630 176.300 0.451 0.000 0.989 218 D CA 1.554 56.013 54.000 0.765 0.000 0.827 218 D CB -0.685 40.511 40.800 0.660 0.000 0.966 218 D HN 0.159 nan 8.370 nan 0.000 0.456 219 Y N 0.721 121.178 120.300 0.262 0.000 2.181 219 Y HA -0.106 4.444 4.550 0.001 0.000 0.288 219 Y C 2.199 178.101 175.900 0.004 0.000 1.146 219 Y CA 2.021 60.172 58.100 0.085 0.000 1.164 219 Y CB -0.666 37.800 38.460 0.010 0.000 0.982 219 Y HN 0.047 nan 8.280 nan 0.000 0.515 220 A N 0.589 123.496 122.820 0.146 0.000 1.908 220 A HA -0.157 4.163 4.320 0.001 0.000 0.218 220 A C 2.422 180.070 177.584 0.108 0.000 1.181 220 A CA 2.086 54.156 52.037 0.055 0.000 0.627 220 A CB -1.537 17.549 19.000 0.143 0.000 0.818 220 A HN 0.622 nan 8.150 nan 0.000 0.445 221 A N -0.376 122.566 122.820 0.203 0.000 1.930 221 A HA -0.136 4.184 4.320 0.001 0.000 0.217 221 A C 2.122 179.310 177.584 -0.661 0.000 1.175 221 A CA 1.938 53.903 52.037 -0.119 0.000 0.627 221 A CB -0.442 18.381 19.000 -0.296 0.000 0.815 221 A HN 0.578 nan 8.150 nan 0.000 0.443 222 K N -0.220 119.752 120.400 -0.714 0.000 2.009 222 K HA -0.122 4.198 4.320 0.001 0.000 0.210 222 K C 1.807 178.178 176.600 -0.382 0.000 1.049 222 K CA 1.896 57.826 56.287 -0.594 0.000 0.929 222 K CB -0.282 32.083 32.500 -0.225 0.000 0.714 222 K HN 0.228 nan 8.250 nan 0.000 0.440 223 V N 1.126 120.788 119.914 -0.421 0.000 2.323 223 V HA -0.212 3.908 4.120 0.001 0.000 0.244 223 V C 2.488 178.487 176.094 -0.157 0.000 1.041 223 V CA 2.252 64.352 62.300 -0.335 0.000 1.025 223 V CB -0.653 30.863 31.823 -0.511 0.000 0.656 223 V HN 0.666 nan 8.190 nan 0.000 0.451 224 T N -1.773 112.734 114.554 -0.078 0.000 2.904 224 T HA -0.037 4.313 4.350 0.001 0.000 0.267 224 T C 1.882 176.623 174.700 0.069 0.000 1.059 224 T CA 1.055 63.208 62.100 0.089 0.000 1.137 224 T CB -0.333 68.685 68.868 0.250 0.000 0.879 224 T HN 0.326 nan 8.240 nan 0.000 0.467 225 L N 0.798 121.935 121.223 -0.142 0.000 2.072 225 L HA 0.096 4.437 4.340 0.001 0.000 0.205 225 L C 3.305 180.055 176.870 -0.200 0.000 1.079 225 L CA 1.123 55.747 54.840 -0.360 0.000 0.752 225 L CB -0.718 41.045 42.059 -0.493 0.000 0.906 225 L HN 0.370 nan 8.230 nan 0.000 0.436 226 A N 0.313 123.048 122.820 -0.141 0.000 1.877 226 A HA -0.235 4.085 4.320 0.001 0.000 0.216 226 A C 2.016 179.575 177.584 -0.041 0.000 1.186 226 A CA 2.074 54.062 52.037 -0.082 0.000 0.620 226 A CB -0.637 18.317 19.000 -0.078 0.000 0.822 226 A HN 0.411 nan 8.150 nan 0.000 0.443 227 N N 0.319 119.017 118.700 -0.003 0.000 2.149 227 N HA -0.096 4.645 4.740 0.001 0.000 0.188 227 N C 1.947 177.438 175.510 -0.032 0.000 1.019 227 N CA 1.592 54.695 53.050 0.088 0.000 0.857 227 N CB -0.469 38.151 38.487 0.221 0.000 0.997 227 N HN 0.447 nan 8.380 nan 0.000 0.426 228 S N 0.902 116.582 115.700 -0.033 0.000 2.368 228 S HA -0.108 4.362 4.470 0.001 0.000 0.225 228 S C 1.881 176.534 174.600 0.089 0.000 1.030 228 S CA 0.948 59.144 58.200 -0.008 0.000 0.999 228 S CB -0.169 62.990 63.200 -0.068 0.000 0.844 228 S HN 0.426 nan 8.310 nan 0.000 0.459 229 Q N 0.885 120.683 119.800 -0.004 0.000 2.016 229 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 229 Q C 2.291 178.336 176.000 0.074 0.000 0.978 229 Q CA 1.362 57.181 55.803 0.027 0.000 0.833 229 Q CB -0.211 28.514 28.738 -0.021 0.000 0.895 229 Q HN 0.455 nan 8.270 nan 0.000 0.427 230 K N 0.280 120.700 120.400 0.033 0.000 2.032 230 K HA -0.153 4.167 4.320 0.001 0.000 0.209 230 K C 2.049 178.740 176.600 0.150 0.000 1.048 230 K CA 1.571 57.880 56.287 0.036 0.000 0.927 230 K CB -0.413 32.033 32.500 -0.091 0.000 0.712 230 K HN 0.259 nan 8.250 nan 0.000 0.441 231 G N -0.212 108.560 108.800 -0.046 0.000 2.432 231 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 231 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 231 G C 1.385 176.284 174.900 -0.002 0.000 1.135 231 G CA 1.247 46.184 45.100 -0.271 0.000 0.767 231 G HN 0.359 nan 8.290 nan 0.000 0.550 232 T N 1.534 116.199 114.554 0.185 0.000 2.777 232 T HA 0.051 4.401 4.350 0.001 0.000 0.266 232 T C 2.851 177.718 174.700 0.279 0.000 1.040 232 T CA 1.402 63.660 62.100 0.264 0.000 1.141 232 T CB -0.364 68.668 68.868 0.273 0.000 0.868 232 T HN 0.362 nan 8.240 nan 0.000 0.444 233 A N 1.471 124.457 122.820 0.277 0.000 1.892 233 A HA 0.008 4.329 4.320 0.001 0.000 0.218 233 A C 2.617 180.470 177.584 0.450 0.000 1.188 233 A CA 2.089 54.329 52.037 0.339 0.000 0.631 233 A CB -1.455 17.752 19.000 0.345 0.000 0.822 233 A HN 0.518 nan 8.150 nan 0.000 0.447 234 G N -1.978 107.105 108.800 0.471 0.000 2.440 234 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 234 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 234 G C 1.519 176.566 174.900 0.245 0.000 1.154 234 G CA 1.180 46.498 45.100 0.362 0.000 0.767 234 G HN 0.590 nan 8.290 nan 0.000 0.552 235 Y N 0.503 120.939 120.300 0.228 0.000 2.181 235 Y HA -0.053 4.498 4.550 0.001 0.000 0.288 235 Y C 2.795 178.827 175.900 0.220 0.000 1.146 235 Y CA 0.916 59.147 58.100 0.217 0.000 1.164 235 Y CB -0.052 38.485 38.460 0.129 0.000 0.982 235 Y HN 0.126 nan 8.280 nan 0.000 0.515 236 I N -1.546 119.244 120.570 0.367 0.000 2.315 236 I HA -0.341 3.830 4.170 0.001 0.000 0.248 236 I C 2.112 178.414 176.117 0.307 0.000 1.117 236 I CA 1.278 62.745 61.300 0.277 0.000 1.404 236 I CB -0.480 37.646 38.000 0.209 0.000 1.071 236 I HN 0.225 nan 8.210 nan 0.000 0.419 237 Y N 2.045 122.461 120.300 0.194 0.000 2.128 237 Y HA -0.335 4.216 4.550 0.001 0.000 0.284 237 Y C 2.748 178.713 175.900 0.108 0.000 1.154 237 Y CA 1.966 60.157 58.100 0.151 0.000 1.149 237 Y CB -0.357 38.219 38.460 0.193 0.000 0.976 237 Y HN -0.008 nan 8.280 nan 0.000 0.505 238 R N 0.046 120.555 120.500 0.015 0.000 2.091 238 R HA -0.212 4.128 4.340 0.001 0.000 0.238 238 R C 2.155 178.419 176.300 -0.060 0.000 1.136 238 R CA 1.992 57.979 56.100 -0.189 0.000 0.959 238 R CB -1.553 28.564 30.300 -0.304 0.000 0.856 238 R HN 0.443 nan 8.270 nan 0.000 0.437 239 F N 0.439 120.345 119.950 -0.074 0.000 2.102 239 F HA -0.096 4.431 4.527 0.001 0.000 0.298 239 F C 1.710 177.330 175.800 -0.299 0.000 1.105 239 F CA 1.658 59.561 58.000 -0.161 0.000 1.239 239 F CB -0.312 38.617 39.000 -0.118 0.000 0.991 239 F HN 0.029 nan 8.300 nan 0.000 0.474 240 L N -0.477 120.623 121.223 -0.205 0.000 2.042 240 L HA -0.286 4.054 4.340 0.001 0.000 0.210 240 L C 2.689 179.258 176.870 -0.501 0.000 1.076 240 L CA 1.501 56.099 54.840 -0.403 0.000 0.749 240 L CB -1.093 40.842 42.059 -0.205 0.000 0.893 240 L HN 0.276 nan 8.230 nan 0.000 0.432 241 H N -0.298 118.496 119.070 -0.460 0.000 2.326 241 H HA -0.150 4.407 4.556 0.001 0.000 0.301 241 H C 1.883 176.993 175.328 -0.362 0.000 1.081 241 H CA 1.664 57.459 56.048 -0.422 0.000 1.334 241 H CB 0.046 29.506 29.762 -0.504 0.000 1.385 241 H HN 0.359 nan 8.280 nan 0.000 0.504 242 D N 0.352 120.577 120.400 -0.292 0.000 2.104 242 D HA -0.139 4.502 4.640 0.001 0.000 0.194 242 D C 2.341 178.423 176.300 -0.363 0.000 0.994 242 D CA 1.569 55.391 54.000 -0.297 0.000 0.830 242 D CB -0.357 40.261 40.800 -0.303 0.000 0.959 242 D HN 0.349 nan 8.370 nan 0.000 0.452 243 V N -1.746 117.813 119.914 -0.592 0.000 2.871 243 V HA -0.008 4.112 4.120 0.001 0.000 0.256 243 V C 1.999 177.923 176.094 -0.283 0.000 1.082 243 V CA 1.295 63.277 62.300 -0.529 0.000 1.105 243 V CB -0.220 30.967 31.823 -1.060 0.000 0.713 243 V HN -0.062 nan 8.190 nan 0.000 0.473 244 S N 0.616 116.129 115.700 -0.312 0.000 2.436 244 S HA -0.020 4.450 4.470 0.001 0.000 0.228 244 S C 1.678 176.195 174.600 -0.138 0.000 1.014 244 S CA 1.563 59.644 58.200 -0.198 0.000 0.950 244 S CB -0.128 62.907 63.200 -0.275 0.000 0.784 244 S HN 0.774 nan 8.310 nan 0.000 0.504 245 E N -0.011 120.102 120.200 -0.146 0.000 2.498 245 E HA 0.294 4.644 4.350 0.001 0.000 0.203 245 E C 0.953 177.510 176.600 -0.071 0.000 1.013 245 E CA 0.167 56.511 56.400 -0.093 0.000 0.927 245 E CB 0.504 30.154 29.700 -0.083 0.000 1.012 245 E HN 0.383 nan 8.360 nan 0.000 0.482 246 G N 2.252 111.001 108.800 -0.084 0.000 2.305 246 G HA2 -0.299 3.662 3.960 0.001 0.000 0.287 246 G HA3 -0.299 3.662 3.960 0.001 0.000 0.287 246 G C -0.466 174.401 174.900 -0.055 0.000 1.036 246 G CA 0.003 45.068 45.100 -0.058 0.000 0.887 246 G HN 0.145 nan 8.290 nan 0.000 0.505 247 N N 0.885 119.537 118.700 -0.080 0.000 2.411 247 N HA 0.280 5.020 4.740 0.001 0.000 0.261 247 N C -0.255 175.229 175.510 -0.044 0.000 1.248 247 N CA 0.278 53.291 53.050 -0.062 0.000 0.885 247 N CB 0.891 39.332 38.487 -0.078 0.000 1.062 247 N HN 0.315 nan 8.380 nan 0.000 0.471 248 D N 2.458 122.848 120.400 -0.017 0.000 2.454 248 D HA 0.267 4.907 4.640 0.001 0.000 0.225 248 D C -1.802 174.509 176.300 0.019 0.000 1.081 248 D CA -2.023 51.977 54.000 0.000 0.000 0.864 248 D CB 1.267 42.073 40.800 0.009 0.000 1.040 248 D HN 0.254 nan 8.370 nan 0.000 0.517 249 P HA -0.012 nan 4.420 nan 0.000 0.236 249 P C 0.957 178.300 177.300 0.072 0.000 1.177 249 P CA 0.421 63.567 63.100 0.077 0.000 0.773 249 P CB 0.280 32.067 31.700 0.145 0.000 0.878 250 S N -1.564 114.167 115.700 0.051 0.000 2.524 250 S HA 0.039 4.509 4.470 0.001 0.000 0.216 250 S C 0.882 175.505 174.600 0.039 0.000 0.987 250 S CA -0.282 57.945 58.200 0.046 0.000 0.909 250 S CB -1.175 62.046 63.200 0.035 0.000 0.781 250 S HN 0.019 nan 8.310 nan 0.000 0.521 251 V N 3.481 123.415 119.914 0.034 0.000 2.611 251 V HA 0.316 4.437 4.120 0.001 0.000 0.296 251 V C 1.301 177.413 176.094 0.030 0.000 1.006 251 V CA 1.151 63.468 62.300 0.029 0.000 1.194 251 V CB -1.030 30.807 31.823 0.023 0.000 0.871 251 V HN 1.058 nan 8.190 nan 0.000 0.470 252 G N 4.460 113.278 108.800 0.030 0.000 2.283 252 G HA2 -0.289 3.671 3.960 0.001 0.000 0.280 252 G HA3 -0.289 3.671 3.960 0.001 0.000 0.280 252 G C 0.158 175.078 174.900 0.033 0.000 1.029 252 G CA 0.805 45.923 45.100 0.030 0.000 0.840 252 G HN 0.826 nan 8.290 nan 0.000 0.505 253 K N 0.022 120.445 120.400 0.037 0.000 2.138 253 K HA 0.308 4.629 4.320 0.001 0.000 0.263 253 K C 0.318 176.943 176.600 0.042 0.000 0.965 253 K CA -1.026 55.285 56.287 0.040 0.000 0.868 253 K CB 0.577 33.103 32.500 0.044 0.000 1.083 253 K HN 0.118 nan 8.250 nan 0.000 0.443 254 N N 0.978 119.704 118.700 0.043 0.000 2.356 254 N HA -0.043 4.697 4.740 0.001 0.000 0.252 254 N C -0.621 174.921 175.510 0.052 0.000 1.241 254 N CA 0.130 53.209 53.050 0.048 0.000 0.861 254 N CB 0.525 39.041 38.487 0.048 0.000 1.075 254 N HN 0.182 nan 8.380 nan 0.000 0.461 255 V N 4.559 124.508 119.914 0.059 0.000 2.338 255 V HA 0.066 4.187 4.120 0.001 0.000 0.255 255 V C 1.475 177.615 176.094 0.076 0.000 1.082 255 V CA -0.234 62.104 62.300 0.063 0.000 0.951 255 V CB 0.447 32.312 31.823 0.071 0.000 1.102 255 V HN 0.501 nan 8.190 nan 0.000 0.489 256 K N 3.392 123.832 120.400 0.066 0.000 2.228 256 K HA 0.060 4.381 4.320 0.001 0.000 0.202 256 K C 0.703 177.353 176.600 0.083 0.000 1.051 256 K CA 0.623 56.956 56.287 0.077 0.000 0.960 256 K CB 0.423 32.960 32.500 0.062 0.000 0.743 256 K HN 0.920 nan 8.250 nan 0.000 0.458 257 E N -0.443 119.789 120.200 0.053 0.000 2.407 257 E HA 0.394 4.744 4.350 0.001 0.000 0.279 257 E C -1.327 175.266 176.600 -0.013 0.000 1.012 257 E CA -0.704 55.709 56.400 0.022 0.000 0.800 257 E CB 1.122 30.814 29.700 -0.012 0.000 1.276 257 E HN -0.140 nan 8.360 nan 0.000 0.452 258 L N 1.097 122.289 121.223 -0.052 0.000 2.354 258 L HA 0.632 4.973 4.340 0.001 0.000 0.269 258 L C -0.896 175.882 176.870 -0.154 0.000 1.005 258 L CA -1.272 53.531 54.840 -0.061 0.000 0.819 258 L CB 2.224 44.278 42.059 -0.009 0.000 1.311 258 L HN 0.414 nan 8.230 nan 0.000 0.423 259 V N 1.717 121.523 119.914 -0.179 0.000 2.448 259 V HA 0.704 4.824 4.120 0.001 0.000 0.295 259 V C 0.015 175.981 176.094 -0.214 0.000 1.025 259 V CA -0.566 61.580 62.300 -0.258 0.000 0.859 259 V CB 1.621 33.303 31.823 -0.234 0.000 0.988 259 V HN 0.827 nan 8.190 nan 0.000 0.431 260 A N 4.407 127.099 122.820 -0.213 0.000 2.304 260 A HA 0.749 5.070 4.320 0.001 0.000 0.323 260 A C -1.348 176.246 177.584 0.017 0.000 1.195 260 A CA -0.441 51.547 52.037 -0.082 0.000 0.826 260 A CB 0.658 19.649 19.000 -0.015 0.000 1.184 260 A HN 0.858 nan 8.150 nan 0.000 0.496 261 Y N 3.401 123.635 120.300 -0.110 0.000 2.376 261 Y HA 0.618 5.169 4.550 0.001 0.000 0.326 261 Y C -0.969 174.924 175.900 -0.012 0.000 0.970 261 Y CA -0.999 57.029 58.100 -0.120 0.000 1.248 261 Y CB 0.830 39.172 38.460 -0.196 0.000 1.117 261 Y HN 0.539 nan 8.280 nan 0.000 0.476 262 I N 5.182 125.603 120.570 -0.249 0.000 2.389 262 I HA 0.366 4.537 4.170 0.001 0.000 0.288 262 I C -0.463 175.551 176.117 -0.172 0.000 0.999 262 I CA -0.641 60.621 61.300 -0.062 0.000 1.129 262 I CB 1.736 39.873 38.000 0.228 0.000 1.288 262 I HN 0.463 nan 8.210 nan 0.000 0.444 263 S N 3.899 119.532 115.700 -0.112 0.000 2.433 263 S HA 0.398 4.868 4.470 0.001 0.000 0.310 263 S C -0.040 174.553 174.600 -0.011 0.000 1.097 263 S CA -0.590 57.553 58.200 -0.095 0.000 1.103 263 S CB 1.389 64.539 63.200 -0.084 0.000 0.992 263 S HN 0.529 nan 8.310 nan 0.000 0.469 264 T N 2.788 117.361 114.554 0.032 0.000 2.845 264 T HA 0.306 4.657 4.350 0.001 0.000 0.288 264 T C 0.596 175.257 174.700 -0.064 0.000 0.980 264 T CA -0.262 61.858 62.100 0.034 0.000 1.071 264 T CB 1.170 70.174 68.868 0.226 0.000 0.941 264 T HN 0.606 nan 8.240 nan 0.000 0.487 265 S N 1.988 117.580 115.700 -0.178 0.000 2.563 265 S HA 0.167 4.637 4.470 0.001 0.000 0.284 265 S C 1.611 176.153 174.600 -0.097 0.000 1.331 265 S CA -0.139 57.958 58.200 -0.173 0.000 1.047 265 S CB 0.263 63.283 63.200 -0.301 0.000 0.859 265 S HN 0.890 nan 8.310 nan 0.000 0.514 266 G N 2.709 111.469 108.800 -0.067 0.000 2.920 266 G HA2 0.122 4.082 3.960 0.001 0.000 0.208 266 G HA3 0.122 4.082 3.960 0.001 0.000 0.208 266 G C 0.259 175.152 174.900 -0.011 0.000 1.159 266 G CA -0.187 44.898 45.100 -0.025 0.000 0.784 266 G HN 0.773 nan 8.290 nan 0.000 0.535 267 E N 0.337 120.516 120.200 -0.034 0.000 2.390 267 E HA 0.192 4.542 4.350 0.001 0.000 0.261 267 E C 0.282 176.935 176.600 0.089 0.000 1.076 267 E CA -0.480 55.930 56.400 0.016 0.000 0.905 267 E CB 0.962 30.653 29.700 -0.016 0.000 0.984 267 E HN 0.131 nan 8.360 nan 0.000 0.427 268 K N 1.928 122.402 120.400 0.123 0.000 2.524 268 K HA -0.175 4.146 4.320 0.001 0.000 0.279 268 K C -0.135 176.596 176.600 0.219 0.000 0.993 268 K CA 0.293 56.660 56.287 0.134 0.000 1.030 268 K CB 0.229 32.792 32.500 0.104 0.000 0.891 268 K HN 0.487 nan 8.250 nan 0.000 0.488 269 D N 2.055 122.563 120.400 0.179 0.000 2.955 269 D HA -0.245 4.395 4.640 0.001 0.000 0.226 269 D C 0.627 177.156 176.300 0.382 0.000 1.178 269 D CA 1.091 55.223 54.000 0.219 0.000 0.808 269 D CB -0.831 40.053 40.800 0.141 0.000 1.099 269 D HN 0.656 nan 8.370 nan 0.000 0.421 270 A N -0.233 122.766 122.820 0.297 0.000 1.933 270 A HA 0.253 4.573 4.320 0.001 0.000 0.218 270 A C 1.610 179.321 177.584 0.212 0.000 1.175 270 A CA 1.676 53.792 52.037 0.131 0.000 0.628 270 A CB -0.372 18.564 19.000 -0.107 0.000 0.814 270 A HN 0.443 nan 8.150 nan 0.000 0.444 271 G N -1.890 107.068 108.800 0.263 0.000 2.634 271 G HA2 0.447 4.407 3.960 0.001 0.000 0.255 271 G HA3 0.447 4.407 3.960 0.001 0.000 0.255 271 G C -0.264 174.849 174.900 0.355 0.000 1.205 271 G CA 0.643 45.965 45.100 0.371 0.000 0.884 271 G HN 0.412 nan 8.290 nan 0.000 0.549 272 T N -1.603 113.118 114.554 0.278 0.000 2.868 272 T HA 0.410 4.760 4.350 0.001 0.000 0.306 272 T C -0.822 173.901 174.700 0.038 0.000 1.224 272 T CA -0.642 61.537 62.100 0.132 0.000 1.012 272 T CB 1.916 70.820 68.868 0.060 0.000 1.221 272 T HN 0.254 nan 8.240 nan 0.000 0.499 273 D N 1.664 122.050 120.400 -0.023 0.000 2.402 273 D HA 0.239 4.879 4.640 0.001 0.000 0.216 273 D C -0.142 176.020 176.300 -0.230 0.000 1.128 273 D CA -0.098 53.826 54.000 -0.126 0.000 0.833 273 D CB 0.425 41.120 40.800 -0.176 0.000 0.971 273 D HN 0.475 nan 8.370 nan 0.000 0.503 274 D N -0.041 120.270 120.400 -0.148 0.000 2.384 274 D HA 0.017 4.658 4.640 0.001 0.000 0.244 274 D C 0.260 176.433 176.300 -0.212 0.000 1.251 274 D CA 0.001 53.915 54.000 -0.144 0.000 0.961 274 D CB 0.467 41.264 40.800 -0.005 0.000 1.116 274 D HN 0.010 nan 8.370 nan 0.000 0.484 275 Y N 0.074 120.395 120.300 0.035 0.000 2.497 275 Y HA 0.151 4.701 4.550 0.001 0.000 0.334 275 Y C 0.759 176.496 175.900 -0.271 0.000 1.199 275 Y CA 0.071 58.109 58.100 -0.103 0.000 1.425 275 Y CB 0.340 38.801 38.460 0.002 0.000 1.291 275 Y HN -0.067 nan 8.280 nan 0.000 0.562 276 M N 3.927 123.327 119.600 -0.334 0.000 2.395 276 M HA 0.359 4.839 4.480 0.001 0.000 0.307 276 M C -1.567 174.439 176.300 -0.490 0.000 1.091 276 M CA -1.139 53.927 55.300 -0.390 0.000 0.919 276 M CB 1.657 33.869 32.600 -0.647 0.000 1.662 276 M HN 0.597 nan 8.290 nan 0.000 0.440 277 Y N 1.653 121.991 120.300 0.065 0.000 2.462 277 Y HA 0.602 5.152 4.550 0.001 0.000 0.346 277 Y C -0.654 175.310 175.900 0.106 0.000 0.976 277 Y CA -0.836 57.326 58.100 0.104 0.000 1.044 277 Y CB 2.090 40.613 38.460 0.106 0.000 1.230 277 Y HN 0.585 nan 8.280 nan 0.000 0.455 278 F N 1.366 121.324 119.950 0.013 0.000 2.458 278 F HA 0.889 5.416 4.527 0.001 0.000 0.330 278 F C -0.046 175.524 175.800 -0.383 0.000 1.082 278 F CA -0.615 57.233 58.000 -0.253 0.000 0.995 278 F CB 1.481 40.149 39.000 -0.553 0.000 1.170 278 F HN 0.536 nan 8.300 nan 0.000 0.478 279 G N 5.118 112.788 108.800 -1.883 0.000 2.704 279 G HA2 0.614 4.575 3.960 0.001 0.000 0.293 279 G HA3 0.614 4.575 3.960 0.001 0.000 0.293 279 G C -1.927 171.631 174.900 -2.237 0.000 1.421 279 G CA -0.804 43.118 45.100 -1.964 0.000 0.870 279 G HN 0.999 nan 8.290 nan 0.000 0.492 280 I N -2.132 117.640 120.570 -1.331 0.000 2.865 280 I HA 0.896 5.066 4.170 0.001 0.000 0.302 280 I C -1.207 174.777 176.117 -0.221 0.000 1.140 280 I CA -1.289 59.610 61.300 -0.669 0.000 1.021 280 I CB 2.795 40.673 38.000 -0.202 0.000 1.233 280 I HN 0.503 nan 8.210 nan 0.000 0.427 281 K N 3.268 123.704 120.400 0.060 0.000 2.471 281 K HA 0.488 4.808 4.320 0.001 0.000 0.252 281 K C -0.403 176.247 176.600 0.083 0.000 0.938 281 K CA -0.372 56.006 56.287 0.151 0.000 0.796 281 K CB 1.891 34.551 32.500 0.267 0.000 1.161 281 K HN 0.929 nan 8.250 nan 0.000 0.425 282 T N 0.356 114.944 114.554 0.057 0.000 2.816 282 T HA 0.211 4.561 4.350 0.001 0.000 0.282 282 T C 1.032 175.756 174.700 0.041 0.000 0.993 282 T CA -0.431 61.698 62.100 0.047 0.000 0.994 282 T CB 0.971 69.863 68.868 0.039 0.000 1.025 282 T HN 0.663 nan 8.240 nan 0.000 0.529 283 K N 0.092 120.513 120.400 0.036 0.000 2.211 283 K HA -0.110 4.210 4.320 0.001 0.000 0.204 283 K C 1.255 177.867 176.600 0.021 0.000 1.047 283 K CA 1.476 57.780 56.287 0.028 0.000 0.935 283 K CB -0.075 32.441 32.500 0.026 0.000 0.728 283 K HN 0.591 nan 8.250 nan 0.000 0.452 284 D N -0.581 119.831 120.400 0.021 0.000 2.328 284 D HA 0.026 4.666 4.640 0.001 0.000 0.226 284 D C 0.864 177.170 176.300 0.010 0.000 1.066 284 D CA 0.632 54.640 54.000 0.014 0.000 0.861 284 D CB 0.762 41.571 40.800 0.014 0.000 0.912 284 D HN 0.420 nan 8.370 nan 0.000 0.521 285 G N 1.434 110.243 108.800 0.015 0.000 2.157 285 G HA2 -0.234 3.726 3.960 0.001 0.000 0.248 285 G HA3 -0.234 3.726 3.960 0.001 0.000 0.248 285 G C 0.252 175.158 174.900 0.010 0.000 0.979 285 G CA -0.135 44.971 45.100 0.010 0.000 0.650 285 G HN 0.079 nan 8.290 nan 0.000 0.529 286 K N 1.476 121.884 120.400 0.014 0.000 2.174 286 K HA 0.668 4.989 4.320 0.001 0.000 0.275 286 K C 0.570 177.178 176.600 0.013 0.000 1.015 286 K CA 0.275 56.564 56.287 0.004 0.000 0.933 286 K CB 1.343 33.843 32.500 -0.000 0.000 1.025 286 K HN 0.582 nan 8.250 nan 0.000 0.463 287 T N -0.975 113.576 114.554 -0.005 0.000 2.908 287 T HA 0.525 4.875 4.350 0.001 0.000 0.290 287 T C -0.597 174.027 174.700 -0.126 0.000 1.034 287 T CA -0.917 61.184 62.100 0.002 0.000 1.010 287 T CB 2.093 71.021 68.868 0.100 0.000 1.068 287 T HN 0.441 nan 8.240 nan 0.000 0.481 288 Q N 0.422 120.064 119.800 -0.264 0.000 2.331 288 Q HA 0.503 4.843 4.340 0.001 0.000 0.272 288 Q C -1.604 173.918 176.000 -0.796 0.000 1.062 288 Q CA -0.542 54.911 55.803 -0.584 0.000 0.806 288 Q CB 2.343 30.616 28.738 -0.775 0.000 1.312 288 Q HN 0.835 nan 8.270 nan 0.000 0.431 289 E N 2.844 122.580 120.200 -0.774 0.000 2.293 289 E HA 0.444 4.795 4.350 0.001 0.000 0.270 289 E C -1.510 174.812 176.600 -0.463 0.000 0.879 289 E CA -0.601 55.496 56.400 -0.505 0.000 0.756 289 E CB 1.511 31.105 29.700 -0.176 0.000 1.208 289 E HN 0.499 nan 8.360 nan 0.000 0.428 290 W N 1.893 123.150 121.300 -0.072 0.000 2.844 290 W HA 0.296 4.956 4.660 0.001 0.000 0.340 290 W C -0.127 176.478 176.519 0.144 0.000 1.093 290 W CA -0.673 56.698 57.345 0.043 0.000 1.212 290 W CB 1.656 31.222 29.460 0.177 0.000 1.422 290 W HN 0.554 nan 8.180 nan 0.000 0.515 291 E N 2.065 122.425 120.200 0.266 0.000 2.289 291 E HA 0.213 4.564 4.350 0.001 0.000 0.278 291 E C -0.501 176.230 176.600 0.218 0.000 1.032 291 E CA -0.222 56.230 56.400 0.087 0.000 0.854 291 E CB 0.828 30.486 29.700 -0.071 0.000 1.046 291 E HN 0.317 nan 8.360 nan 0.000 0.409 292 M N 4.305 123.943 119.600 0.064 0.000 2.135 292 M HA 0.142 4.622 4.480 0.001 0.000 0.345 292 M C -0.797 175.522 176.300 0.032 0.000 1.340 292 M CA 0.130 55.368 55.300 -0.104 0.000 1.162 292 M CB 0.514 32.839 32.600 -0.460 0.000 1.570 292 M HN 0.299 nan 8.290 nan 0.000 0.454 293 D N 2.926 123.457 120.400 0.218 0.000 2.319 293 D HA 0.256 4.896 4.640 0.001 0.000 0.237 293 D C -1.154 175.322 176.300 0.294 0.000 1.353 293 D CA -0.304 53.858 54.000 0.271 0.000 0.992 293 D CB 0.889 41.858 40.800 0.282 0.000 1.368 293 D HN 0.357 nan 8.370 nan 0.000 0.564 294 N N 2.680 121.572 118.700 0.320 0.000 2.434 294 N HA 0.343 5.084 4.740 0.001 0.000 0.266 294 N C -1.498 174.116 175.510 0.173 0.000 1.223 294 N CA -1.420 51.771 53.050 0.234 0.000 0.972 294 N CB 0.782 39.400 38.487 0.219 0.000 1.207 294 N HN 0.147 nan 8.380 nan 0.000 0.525 295 P HA -0.114 nan 4.420 nan 0.000 0.214 295 P C 0.745 178.120 177.300 0.125 0.000 1.169 295 P CA 1.360 64.504 63.100 0.074 0.000 0.908 295 P CB -0.142 31.532 31.700 -0.043 0.000 0.791 296 G N -0.645 108.299 108.800 0.239 0.000 2.441 296 G HA2 -0.051 3.909 3.960 0.001 0.000 0.258 296 G HA3 -0.051 3.909 3.960 0.001 0.000 0.258 296 G C 0.088 175.019 174.900 0.051 0.000 1.487 296 G CA -0.144 45.034 45.100 0.130 0.000 1.058 296 G HN 0.199 nan 8.290 nan 0.000 0.552 297 N N 1.235 119.930 118.700 -0.007 0.000 2.678 297 N HA 0.131 4.872 4.740 0.001 0.000 0.231 297 N C -0.849 174.639 175.510 -0.036 0.000 1.038 297 N CA -0.318 52.724 53.050 -0.013 0.000 0.932 297 N CB 0.154 38.629 38.487 -0.021 0.000 1.176 297 N HN 0.251 nan 8.380 nan 0.000 0.511 298 D N 1.881 122.272 120.400 -0.014 0.000 2.362 298 D HA 0.076 4.717 4.640 0.001 0.000 0.242 298 D C 0.535 176.819 176.300 -0.026 0.000 1.132 298 D CA 0.250 54.178 54.000 -0.121 0.000 0.907 298 D CB 0.703 41.477 40.800 -0.043 0.000 1.195 298 D HN 0.492 nan 8.370 nan 0.000 0.429 299 F N -1.212 118.771 119.950 0.055 0.000 3.074 299 F HA -0.269 4.258 4.527 0.001 0.000 0.287 299 F C 0.827 176.682 175.800 0.092 0.000 0.932 299 F CA 0.052 58.084 58.000 0.052 0.000 0.995 299 F CB -1.648 37.262 39.000 -0.150 0.000 0.966 299 F HN 0.224 nan 8.300 nan 0.000 0.721 300 M N -0.089 119.599 119.600 0.148 0.000 2.242 300 M HA 0.142 4.623 4.480 0.001 0.000 0.344 300 M C 1.066 177.449 176.300 0.138 0.000 1.140 300 M CA 0.078 55.448 55.300 0.118 0.000 1.160 300 M CB 0.707 33.334 32.600 0.044 0.000 1.491 300 M HN 0.075 nan 8.290 nan 0.000 0.459 301 T N 2.448 117.078 114.554 0.127 0.000 2.849 301 T HA 0.087 4.437 4.350 0.001 0.000 0.289 301 T C 1.144 175.881 174.700 0.062 0.000 1.010 301 T CA 1.584 63.743 62.100 0.099 0.000 1.161 301 T CB 0.000 68.920 68.868 0.086 0.000 0.989 301 T HN 1.027 nan 8.240 nan 0.000 0.523 302 G N 2.922 111.747 108.800 0.041 0.000 2.184 302 G HA2 -0.294 3.666 3.960 0.001 0.000 0.264 302 G HA3 -0.294 3.666 3.960 0.001 0.000 0.264 302 G C 0.410 175.325 174.900 0.025 0.000 0.975 302 G CA 0.390 45.502 45.100 0.022 0.000 0.642 302 G HN 1.197 nan 8.290 nan 0.000 0.536 303 S N -1.143 114.575 115.700 0.030 0.000 2.681 303 S HA 0.771 5.241 4.470 0.001 0.000 0.270 303 S C -0.183 174.394 174.600 -0.039 0.000 1.209 303 S CA -0.264 57.936 58.200 -0.000 0.000 0.988 303 S CB 1.954 65.137 63.200 -0.029 0.000 1.006 303 S HN 0.353 nan 8.310 nan 0.000 0.558 304 K N 0.943 121.293 120.400 -0.083 0.000 2.535 304 K HA 0.446 4.766 4.320 0.001 0.000 0.253 304 K C -1.569 174.872 176.600 -0.266 0.000 0.953 304 K CA -0.420 55.738 56.287 -0.215 0.000 0.863 304 K CB 1.321 33.718 32.500 -0.171 0.000 1.111 304 K HN 0.552 nan 8.250 nan 0.000 0.431 305 D N 1.320 121.509 120.400 -0.352 0.000 2.198 305 D HA 0.349 4.989 4.640 0.001 0.000 0.247 305 D C -0.520 175.462 176.300 -0.530 0.000 1.010 305 D CA -0.288 53.428 54.000 -0.474 0.000 0.880 305 D CB 2.271 42.726 40.800 -0.574 0.000 1.209 305 D HN 0.285 nan 8.370 nan 0.000 0.451 306 T N 1.509 115.653 114.554 -0.684 0.000 2.824 306 T HA 0.488 4.838 4.350 0.001 0.000 0.282 306 T C -0.923 173.208 174.700 -0.948 0.000 0.993 306 T CA -0.484 61.293 62.100 -0.538 0.000 0.967 306 T CB 0.632 69.332 68.868 -0.280 0.000 0.960 306 T HN 0.153 nan 8.240 nan 0.000 0.441 307 Y N 0.566 120.674 120.300 -0.319 0.000 2.477 307 Y HA 0.553 5.104 4.550 0.001 0.000 0.347 307 Y C 0.449 175.813 175.900 -0.895 0.000 0.981 307 Y CA -1.014 56.744 58.100 -0.571 0.000 1.033 307 Y CB 2.262 40.370 38.460 -0.587 0.000 1.245 307 Y HN 0.458 nan 8.280 nan 0.000 0.455 308 T N 3.886 117.979 114.554 -0.768 0.000 2.812 308 T HA 0.572 4.922 4.350 0.001 0.000 0.282 308 T C -1.151 173.046 174.700 -0.838 0.000 0.990 308 T CA -0.688 60.979 62.100 -0.722 0.000 0.960 308 T CB 0.209 68.862 68.868 -0.358 0.000 0.948 308 T HN 0.301 nan 8.240 nan 0.000 0.438 309 F N 2.054 121.741 119.950 -0.439 0.000 2.467 309 F HA 0.525 5.052 4.527 0.001 0.000 0.336 309 F C 0.471 176.017 175.800 -0.423 0.000 1.123 309 F CA -1.197 56.320 58.000 -0.805 0.000 0.964 309 F CB 1.662 39.632 39.000 -1.717 0.000 1.136 309 F HN 0.258 nan 8.300 nan 0.000 0.447 310 K N 3.974 124.432 120.400 0.097 0.000 2.227 310 K HA 0.405 4.725 4.320 0.001 0.000 0.280 310 K C -0.828 176.084 176.600 0.520 0.000 1.041 310 K CA -0.615 55.824 56.287 0.252 0.000 0.905 310 K CB 0.736 33.374 32.500 0.229 0.000 1.068 310 K HN 0.545 nan 8.250 nan 0.000 0.470 311 L N 4.722 126.182 121.223 0.395 0.000 2.371 311 L HA 0.103 4.444 4.340 0.001 0.000 0.272 311 L C 1.481 178.511 176.870 0.266 0.000 1.124 311 L CA 0.535 55.635 54.840 0.432 0.000 0.816 311 L CB 1.323 43.553 42.059 0.285 0.000 1.129 311 L HN 0.871 nan 8.230 nan 0.000 0.448 312 K N 1.510 122.023 120.400 0.187 0.000 2.025 312 K HA -0.127 4.193 4.320 0.001 0.000 0.207 312 K C 0.279 176.931 176.600 0.086 0.000 1.049 312 K CA 0.988 57.334 56.287 0.098 0.000 0.933 312 K CB 0.192 32.705 32.500 0.022 0.000 0.714 312 K HN 0.573 nan 8.250 nan 0.000 0.438 313 D N 1.229 121.680 120.400 0.085 0.000 2.380 313 D HA 0.021 4.661 4.640 0.001 0.000 0.230 313 D C -0.171 176.180 176.300 0.085 0.000 1.154 313 D CA 0.154 54.196 54.000 0.071 0.000 0.859 313 D CB 1.190 42.024 40.800 0.056 0.000 1.045 313 D HN 0.145 nan 8.370 nan 0.000 0.495 314 E N 2.377 122.622 120.200 0.075 0.000 2.502 314 E HA -0.002 4.348 4.350 0.001 0.000 0.194 314 E C 0.196 176.833 176.600 0.063 0.000 1.062 314 E CA 0.094 56.539 56.400 0.075 0.000 0.867 314 E CB 0.314 30.054 29.700 0.067 0.000 0.888 314 E HN 0.360 nan 8.360 nan 0.000 0.510 315 N N 0.647 119.381 118.700 0.057 0.000 2.321 315 N HA 0.133 4.874 4.740 0.001 0.000 0.242 315 N C -0.500 175.039 175.510 0.049 0.000 1.141 315 N CA 0.146 53.225 53.050 0.048 0.000 0.864 315 N CB 0.663 39.174 38.487 0.040 0.000 1.100 315 N HN 0.092 nan 8.380 nan 0.000 0.510 316 L N 1.054 122.312 121.223 0.058 0.000 2.307 316 L HA 0.331 4.671 4.340 0.001 0.000 0.282 316 L C 0.397 177.300 176.870 0.056 0.000 1.051 316 L CA -0.741 54.134 54.840 0.058 0.000 0.804 316 L CB 1.021 43.123 42.059 0.071 0.000 1.197 316 L HN -0.262 nan 8.230 nan 0.000 0.431 317 K N 2.089 122.519 120.400 0.049 0.000 2.118 317 K HA 0.164 4.485 4.320 0.001 0.000 0.264 317 K C 0.840 177.471 176.600 0.050 0.000 1.000 317 K CA -0.614 55.701 56.287 0.046 0.000 0.929 317 K CB 1.567 34.091 32.500 0.039 0.000 1.021 317 K HN 0.391 nan 8.250 nan 0.000 0.463 318 I N 1.715 122.314 120.570 0.049 0.000 2.208 318 I HA -0.280 3.890 4.170 0.001 0.000 0.245 318 I C 1.027 177.174 176.117 0.051 0.000 1.097 318 I CA 1.783 63.115 61.300 0.052 0.000 1.363 318 I CB -0.103 37.924 38.000 0.046 0.000 1.051 318 I HN 0.509 nan 8.210 nan 0.000 0.413 319 D N 0.355 120.782 120.400 0.044 0.000 2.350 319 D HA -0.142 4.498 4.640 0.001 0.000 0.216 319 D C 1.464 177.789 176.300 0.041 0.000 0.968 319 D CA 0.819 54.843 54.000 0.041 0.000 0.894 319 D CB -0.248 40.573 40.800 0.035 0.000 0.909 319 D HN 0.458 nan 8.370 nan 0.000 0.520 320 D N 0.364 120.791 120.400 0.044 0.000 2.224 320 D HA -0.027 4.614 4.640 0.001 0.000 0.205 320 D C 0.670 177.000 176.300 0.049 0.000 0.965 320 D CA 0.218 54.244 54.000 0.043 0.000 0.852 320 D CB 0.268 41.094 40.800 0.044 0.000 0.947 320 D HN 0.230 nan 8.370 nan 0.000 0.494 321 I N 1.876 122.480 120.570 0.056 0.000 2.389 321 I HA -0.018 4.153 4.170 0.001 0.000 0.295 321 I C 1.685 177.837 176.117 0.059 0.000 1.117 321 I CA 0.212 61.549 61.300 0.061 0.000 1.317 321 I CB 1.015 39.060 38.000 0.074 0.000 1.431 321 I HN -0.125 nan 8.210 nan 0.000 0.521 322 Q N 5.499 125.334 119.800 0.058 0.000 2.089 322 Q HA 0.049 4.389 4.340 0.001 0.000 0.195 322 Q C -0.040 176.003 176.000 0.072 0.000 0.963 322 Q CA 0.969 56.807 55.803 0.058 0.000 0.834 322 Q CB 0.374 29.143 28.738 0.051 0.000 0.906 322 Q HN 0.733 nan 8.270 nan 0.000 0.452 323 N N -0.290 118.467 118.700 0.096 0.000 2.335 323 N HA 0.543 5.284 4.740 0.001 0.000 0.304 323 N C -1.399 174.172 175.510 0.102 0.000 1.135 323 N CA -0.465 52.668 53.050 0.139 0.000 0.817 323 N CB 1.950 40.562 38.487 0.208 0.000 1.294 323 N HN 0.048 nan 8.380 nan 0.000 0.497 324 M N 1.003 120.666 119.600 0.106 0.000 2.421 324 M HA 0.495 4.975 4.480 0.001 0.000 0.287 324 M C -1.868 174.482 176.300 0.084 0.000 1.183 324 M CA -0.690 54.539 55.300 -0.118 0.000 0.916 324 M CB 2.184 34.781 32.600 -0.004 0.000 1.701 324 M HN 0.770 nan 8.290 nan 0.000 0.470 325 W N 2.576 123.751 121.300 -0.207 0.000 3.075 325 W HA 0.870 5.530 4.660 0.001 0.000 0.334 325 W C -2.031 174.494 176.519 0.009 0.000 1.243 325 W CA -1.018 56.298 57.345 -0.048 0.000 1.170 325 W CB 0.449 29.869 29.460 -0.065 0.000 1.452 325 W HN 0.667 nan 8.180 nan 0.000 0.572 326 I N 0.524 121.355 120.570 0.436 0.000 2.693 326 I HA 0.809 4.980 4.170 0.001 0.000 0.303 326 I C -0.595 175.797 176.117 0.457 0.000 1.025 326 I CA -1.520 60.010 61.300 0.384 0.000 1.086 326 I CB 2.212 40.414 38.000 0.336 0.000 1.268 326 I HN 0.766 nan 8.210 nan 0.000 0.440 327 R N 3.699 124.439 120.500 0.400 0.000 2.604 327 R HA 0.500 4.840 4.340 0.001 0.000 0.281 327 R C -1.681 174.809 176.300 0.316 0.000 1.020 327 R CA -0.783 55.532 56.100 0.359 0.000 0.899 327 R CB 2.341 32.870 30.300 0.382 0.000 1.205 327 R HN 0.870 nan 8.270 nan 0.000 0.450 328 K N 2.637 123.178 120.400 0.235 0.000 2.203 328 K HA 0.444 4.765 4.320 0.001 0.000 0.251 328 K C -1.177 175.571 176.600 0.247 0.000 0.944 328 K CA -0.817 55.584 56.287 0.191 0.000 0.829 328 K CB 1.617 34.185 32.500 0.114 0.000 1.125 328 K HN 0.551 nan 8.250 nan 0.000 0.430 329 R N 1.705 122.391 120.500 0.311 0.000 2.532 329 R HA 0.197 4.537 4.340 0.001 0.000 0.297 329 R C -1.116 175.382 176.300 0.330 0.000 0.984 329 R CA -0.727 55.572 56.100 0.333 0.000 0.884 329 R CB 1.424 31.991 30.300 0.445 0.000 1.182 329 R HN 0.407 nan 8.270 nan 0.000 0.442 330 K N 3.092 123.627 120.400 0.224 0.000 2.524 330 K HA -0.093 4.227 4.320 0.001 0.000 0.279 330 K C 0.398 177.135 176.600 0.229 0.000 0.993 330 K CA 0.241 56.637 56.287 0.180 0.000 1.030 330 K CB 0.284 32.852 32.500 0.115 0.000 0.891 330 K HN 0.605 nan 8.250 nan 0.000 0.488 331 Y N 1.495 121.792 120.300 -0.005 0.000 2.436 331 Y HA 0.010 4.561 4.550 0.000 0.000 0.288 331 Y C 1.357 177.262 175.900 0.009 0.000 1.112 331 Y CA 1.402 59.443 58.100 -0.098 0.000 1.220 331 Y CB 0.437 38.707 38.460 -0.317 0.000 1.073 331 Y HN 0.837 nan 8.280 nan 0.000 0.552 332 T N -3.341 111.270 114.554 0.096 0.000 2.804 332 T HA 0.588 4.938 4.350 0.001 0.000 0.272 332 T C 1.165 175.803 174.700 -0.102 0.000 0.986 332 T CA -0.350 61.753 62.100 0.005 0.000 0.999 332 T CB 1.049 70.009 68.868 0.154 0.000 1.307 332 T HN 0.036 nan 8.240 nan 0.000 0.586 333 A N -0.471 122.162 122.820 -0.313 0.000 2.209 333 A HA 0.347 4.667 4.320 0.001 0.000 0.212 333 A C 0.217 177.422 177.584 -0.631 0.000 1.158 333 A CA 0.106 51.831 52.037 -0.520 0.000 0.742 333 A CB -0.975 17.603 19.000 -0.705 0.000 0.790 333 A HN 0.632 nan 8.150 nan 0.000 0.472 334 F N 0.704 120.675 119.950 0.035 0.000 2.359 334 F HA 0.306 4.833 4.527 0.001 0.000 0.369 334 F C 0.421 176.245 175.800 0.041 0.000 1.084 334 F CA -0.651 57.368 58.000 0.031 0.000 1.096 334 F CB 1.035 40.050 39.000 0.025 0.000 1.335 334 F HN -0.126 nan 8.300 nan 0.000 0.457 335 S N 2.246 118.041 115.700 0.159 0.000 2.737 335 S HA -0.104 4.366 4.470 0.001 0.000 0.315 335 S C 0.386 175.063 174.600 0.129 0.000 1.236 335 S CA -0.194 58.082 58.200 0.128 0.000 1.093 335 S CB 0.005 63.261 63.200 0.094 0.000 0.832 335 S HN 0.534 nan 8.310 nan 0.000 0.507 336 D N 1.380 121.856 120.400 0.126 0.000 2.312 336 D HA 0.433 5.074 4.640 0.001 0.000 0.244 336 D C 0.120 176.485 176.300 0.108 0.000 1.328 336 D CA 0.136 54.202 54.000 0.111 0.000 0.965 336 D CB 0.543 41.414 40.800 0.118 0.000 1.140 336 D HN 0.642 nan 8.370 nan 0.000 0.523 337 A N 0.171 123.069 122.820 0.130 0.000 2.435 337 A HA 0.499 4.819 4.320 0.001 0.000 0.304 337 A C -1.718 176.144 177.584 0.464 0.000 1.064 337 A CA -0.579 51.596 52.037 0.229 0.000 0.727 337 A CB 1.328 20.333 19.000 0.008 0.000 1.284 337 A HN 0.468 nan 8.150 nan 0.000 0.415 338 Y N 1.079 121.587 120.300 0.347 0.000 2.425 338 Y HA 0.647 5.197 4.550 0.001 0.000 0.344 338 Y C -0.412 175.567 175.900 0.132 0.000 0.969 338 Y CA -0.873 57.360 58.100 0.223 0.000 1.052 338 Y CB 1.878 40.362 38.460 0.040 0.000 1.215 338 Y HN 0.624 nan 8.280 nan 0.000 0.451 339 K N 8.750 128.650 120.400 -0.833 0.000 2.575 339 K HA 0.462 4.782 4.320 0.001 0.000 0.236 339 K C -3.100 172.860 176.600 -1.068 0.000 0.976 339 K CA -2.212 53.457 56.287 -1.030 0.000 0.985 339 K CB 1.153 32.786 32.500 -1.445 0.000 1.198 339 K HN 0.365 nan 8.250 nan 0.000 0.464 340 P HA 0.083 nan 4.420 nan 0.000 0.284 340 P C -0.237 176.850 177.300 -0.356 0.000 1.253 340 P CA -0.118 62.658 63.100 -0.540 0.000 0.800 340 P CB 1.679 33.239 31.700 -0.234 0.000 0.961 341 E N 2.690 122.756 120.200 -0.223 0.000 2.122 341 E HA -0.059 4.292 4.350 0.001 0.000 0.190 341 E C 0.271 176.815 176.600 -0.093 0.000 0.977 341 E CA 0.451 56.753 56.400 -0.162 0.000 0.820 341 E CB 0.262 29.891 29.700 -0.119 0.000 0.770 341 E HN 0.439 nan 8.360 nan 0.000 0.462 342 N N -0.180 118.488 118.700 -0.052 0.000 2.815 342 N HA 0.148 4.888 4.740 0.001 0.000 0.253 342 N C -1.983 173.548 175.510 0.035 0.000 1.202 342 N CA -0.503 52.549 53.050 0.004 0.000 0.925 342 N CB 1.537 40.043 38.487 0.031 0.000 1.622 342 N HN 0.130 nan 8.380 nan 0.000 0.497 343 I N 1.689 122.302 120.570 0.072 0.000 2.533 343 I HA 0.458 4.628 4.170 0.001 0.000 0.290 343 I C -1.049 175.120 176.117 0.087 0.000 1.056 343 I CA -0.579 60.779 61.300 0.097 0.000 1.057 343 I CB 1.265 39.356 38.000 0.151 0.000 1.240 343 I HN 0.399 nan 8.210 nan 0.000 0.423 344 K N 7.727 128.175 120.400 0.080 0.000 2.207 344 K HA 0.620 4.940 4.320 0.001 0.000 0.255 344 K C -1.223 175.372 176.600 -0.008 0.000 0.941 344 K CA -0.826 55.470 56.287 0.015 0.000 0.825 344 K CB 2.262 34.754 32.500 -0.014 0.000 1.119 344 K HN 0.404 nan 8.250 nan 0.000 0.430 345 I N 3.991 124.533 120.570 -0.046 0.000 2.433 345 I HA 0.418 4.588 4.170 0.001 0.000 0.292 345 I C -0.285 175.778 176.117 -0.090 0.000 1.001 345 I CA -0.668 60.597 61.300 -0.057 0.000 1.119 345 I CB 1.455 39.463 38.000 0.012 0.000 1.289 345 I HN 0.534 nan 8.210 nan 0.000 0.438 346 I N 4.815 125.321 120.570 -0.106 0.000 2.436 346 I HA 0.632 4.803 4.170 0.001 0.000 0.289 346 I C -0.092 175.981 176.117 -0.074 0.000 1.010 346 I CA -0.615 60.618 61.300 -0.111 0.000 1.098 346 I CB 2.172 40.077 38.000 -0.158 0.000 1.266 346 I HN 0.646 nan 8.210 nan 0.000 0.434 347 A N 4.658 127.453 122.820 -0.042 0.000 2.335 347 A HA 0.554 4.874 4.320 0.001 0.000 0.304 347 A C 0.107 177.692 177.584 0.001 0.000 1.118 347 A CA -0.473 51.557 52.037 -0.012 0.000 0.757 347 A CB 0.606 19.613 19.000 0.013 0.000 1.188 347 A HN 0.804 nan 8.150 nan 0.000 0.460 348 N N 1.262 119.969 118.700 0.010 0.000 2.735 348 N HA -0.213 4.527 4.740 0.001 0.000 0.248 348 N C 0.937 176.477 175.510 0.050 0.000 1.083 348 N CA 2.407 55.479 53.050 0.037 0.000 0.703 348 N CB -1.109 37.404 38.487 0.043 0.000 1.005 348 N HN 2.189 nan 8.380 nan 0.000 0.550 349 G N -0.930 107.887 108.800 0.029 0.000 2.157 349 G HA2 -0.328 3.633 3.960 0.001 0.000 0.248 349 G HA3 -0.328 3.633 3.960 0.001 0.000 0.248 349 G C -0.100 174.786 174.900 -0.023 0.000 0.979 349 G CA 0.689 45.806 45.100 0.027 0.000 0.650 349 G HN 0.621 nan 8.290 nan 0.000 0.529 350 K N 0.530 120.917 120.400 -0.022 0.000 2.426 350 K HA 0.581 4.902 4.320 0.001 0.000 0.254 350 K C 0.220 176.784 176.600 -0.059 0.000 0.936 350 K CA -0.809 55.465 56.287 -0.022 0.000 0.801 350 K CB 1.940 34.443 32.500 0.005 0.000 1.139 350 K HN 0.013 nan 8.250 nan 0.000 0.424 351 V N 5.613 125.469 119.914 -0.097 0.000 2.425 351 V HA -0.038 4.082 4.120 0.001 0.000 0.276 351 V C 1.173 177.173 176.094 -0.157 0.000 1.017 351 V CA 0.200 62.366 62.300 -0.224 0.000 1.062 351 V CB 0.604 32.093 31.823 -0.557 0.000 0.997 351 V HN 0.713 nan 8.190 nan 0.000 0.476 352 V N 3.601 123.455 119.914 -0.100 0.000 3.661 352 V HA 0.360 4.480 4.120 0.001 0.000 0.271 352 V C 0.366 176.446 176.094 -0.023 0.000 1.315 352 V CA 0.176 62.455 62.300 -0.035 0.000 1.072 352 V CB 0.703 32.527 31.823 0.002 0.000 0.830 352 V HN 0.438 nan 8.190 nan 0.000 0.443 353 V N 1.516 121.399 119.914 -0.052 0.000 2.686 353 V HA 0.644 4.764 4.120 0.001 0.000 0.306 353 V C -1.650 174.402 176.094 -0.070 0.000 1.065 353 V CA -0.209 62.083 62.300 -0.013 0.000 0.894 353 V CB 1.859 33.716 31.823 0.057 0.000 1.004 353 V HN 0.413 nan 8.190 nan 0.000 0.424 354 D N 3.405 123.784 120.400 -0.035 0.000 2.375 354 D HA 0.349 4.989 4.640 0.001 0.000 0.259 354 D C -0.651 175.691 176.300 0.071 0.000 1.235 354 D CA -0.460 53.529 54.000 -0.018 0.000 0.924 354 D CB 1.305 42.087 40.800 -0.031 0.000 1.143 354 D HN 0.467 nan 8.370 nan 0.000 0.529 355 K N 2.690 123.143 120.400 0.089 0.000 2.389 355 K HA 0.331 4.651 4.320 0.001 0.000 0.261 355 K C -0.939 175.720 176.600 0.099 0.000 1.014 355 K CA -0.644 55.712 56.287 0.116 0.000 0.920 355 K CB 0.680 33.279 32.500 0.166 0.000 1.149 355 K HN 0.116 nan 8.250 nan 0.000 0.444 356 D N 4.254 124.704 120.400 0.084 0.000 2.425 356 D HA 0.083 4.724 4.640 0.001 0.000 0.247 356 D C 0.808 177.133 176.300 0.042 0.000 1.147 356 D CA 0.292 54.320 54.000 0.047 0.000 0.879 356 D CB 0.842 41.666 40.800 0.040 0.000 1.179 356 D HN 0.508 nan 8.370 nan 0.000 0.456 357 I N 1.083 121.631 120.570 -0.038 0.000 3.744 357 I HA -0.031 4.140 4.170 0.001 0.000 0.240 357 I C 0.443 176.474 176.117 -0.143 0.000 1.096 357 I CA -0.312 60.918 61.300 -0.116 0.000 1.558 357 I CB 0.055 37.837 38.000 -0.363 0.000 1.531 357 I HN 0.202 nan 8.210 nan 0.000 0.459 358 N N 2.921 121.489 118.700 -0.220 0.000 2.740 358 N HA -0.190 4.550 4.740 0.001 0.000 0.248 358 N C -0.454 174.902 175.510 -0.257 0.000 1.062 358 N CA 1.182 54.090 53.050 -0.236 0.000 0.704 358 N CB -1.190 37.213 38.487 -0.140 0.000 0.968 358 N HN 0.759 nan 8.380 nan 0.000 0.547 359 E N -1.451 118.552 120.200 -0.328 0.000 2.390 359 E HA 0.393 4.743 4.350 0.001 0.000 0.277 359 E C -1.050 175.364 176.600 -0.310 0.000 0.939 359 E CA -0.922 55.329 56.400 -0.249 0.000 0.769 359 E CB 0.903 30.581 29.700 -0.037 0.000 1.251 359 E HN 0.115 nan 8.360 nan 0.000 0.450 360 W N 2.372 123.636 121.300 -0.060 0.000 2.210 360 W HA 0.313 4.974 4.660 0.001 0.000 0.330 360 W C 0.065 176.584 176.519 -0.001 0.000 1.334 360 W CA -0.368 56.948 57.345 -0.049 0.000 1.227 360 W CB 0.557 30.011 29.460 -0.010 0.000 1.178 360 W HN 0.329 nan 8.180 nan 0.000 0.560 361 I N 3.762 124.498 120.570 0.276 0.000 2.359 361 I HA 0.104 4.275 4.170 0.001 0.000 0.284 361 I C 0.624 176.903 176.117 0.271 0.000 1.018 361 I CA -0.228 61.225 61.300 0.255 0.000 1.173 361 I CB 1.146 39.292 38.000 0.243 0.000 1.326 361 I HN 0.488 nan 8.210 nan 0.000 0.462 362 S N 3.791 119.618 115.700 0.212 0.000 2.325 362 S HA 0.083 4.553 4.470 0.001 0.000 0.214 362 S C 1.361 176.036 174.600 0.126 0.000 1.031 362 S CA 1.107 59.397 58.200 0.150 0.000 0.972 362 S CB 0.125 63.379 63.200 0.090 0.000 0.908 362 S HN 0.836 nan 8.310 nan 0.000 0.453 363 G N 1.311 110.178 108.800 0.111 0.000 2.542 363 G HA2 0.173 4.134 3.960 0.001 0.000 0.208 363 G HA3 0.173 4.134 3.960 0.001 0.000 0.208 363 G C -0.134 174.832 174.900 0.109 0.000 1.976 363 G CA -0.366 44.793 45.100 0.098 0.000 0.722 363 G HN 0.329 nan 8.290 nan 0.000 0.798 364 N N 1.667 120.421 118.700 0.089 0.000 2.558 364 N HA 0.299 5.040 4.740 0.001 0.000 0.281 364 N C -0.308 175.251 175.510 0.082 0.000 1.219 364 N CA -0.015 53.091 53.050 0.093 0.000 0.942 364 N CB 0.909 39.436 38.487 0.066 0.000 1.241 364 N HN 0.087 nan 8.380 nan 0.000 0.511 365 S N -0.206 115.558 115.700 0.106 0.000 2.632 365 S HA 0.405 4.876 4.470 0.001 0.000 0.271 365 S C 0.574 175.249 174.600 0.125 0.000 1.260 365 S CA -0.264 57.998 58.200 0.102 0.000 1.010 365 S CB 1.522 64.800 63.200 0.130 0.000 0.965 365 S HN 0.111 nan 8.310 nan 0.000 0.534 366 T N 2.134 116.740 114.554 0.088 0.000 2.859 366 T HA 0.415 4.765 4.350 0.001 0.000 0.281 366 T C -1.352 173.450 174.700 0.171 0.000 1.005 366 T CA -0.226 61.938 62.100 0.106 0.000 1.025 366 T CB 0.554 69.376 68.868 -0.076 0.000 0.977 366 T HN 0.524 nan 8.240 nan 0.000 0.458 367 Y N 2.987 123.370 120.300 0.138 0.000 2.331 367 Y HA 0.394 4.944 4.550 0.001 0.000 0.334 367 Y C -0.283 175.728 175.900 0.185 0.000 0.960 367 Y CA -1.015 57.169 58.100 0.140 0.000 1.130 367 Y CB 0.781 39.332 38.460 0.152 0.000 1.164 367 Y HN 0.648 nan 8.280 nan 0.000 0.458 368 N N 6.147 124.688 118.700 -0.265 0.000 2.458 368 N HA 0.252 4.993 4.740 0.001 0.000 0.270 368 N C -0.315 175.174 175.510 -0.034 0.000 1.102 368 N CA -0.226 52.795 53.050 -0.049 0.000 0.967 368 N CB 1.176 39.605 38.487 -0.096 0.000 1.078 368 N HN 0.570 nan 8.380 nan 0.000 0.471 369 I N 1.214 121.897 120.570 0.188 0.000 4.018 369 I HA 0.205 4.376 4.170 0.001 0.000 0.337 369 I C 0.530 176.742 176.117 0.159 0.000 1.327 369 I CA 0.425 61.869 61.300 0.239 0.000 1.100 369 I CB -0.546 37.641 38.000 0.312 0.000 1.025 369 I HN 0.580 nan 8.210 nan 0.000 0.396 370 K N 0.000 120.470 120.400 0.116 0.000 2.780 370 K HA 0.000 4.320 4.320 0.001 0.000 0.191 370 K CA 0.000 56.342 56.287 0.092 0.000 0.838 370 K CB 0.000 32.561 32.500 0.101 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543