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 1fno_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKLLERFLHY VSLDTQSKSG VRQVPSTEGQ WKLLRLLKQQ LEEXGLVNIT DATA SEQUENCE LSEKGTLXAT LPANVEGDIP AIGFISHVDT SPDFSGKNVN PQIVENYRGG DATA SEQUENCE DIALGIGDEV LSPVXFPVLH QLLGQTLITT DGKTLLGADD KAGVAEIXTA DATA SEQUENCE LAVLKGNPIP HGDIKVAFTP DEEVGKGAKH FDVEAFGAQW AYTVDGGGVG DATA SEQUENCE ELEFENFNAA SVNIKIVGNN VHPGTAKGVX VNALSLAARI HAEVPADEAP DATA SEQUENCE ETTEGYEGFY HLASXKGTVD RAEXHYIIRD FDRKQFEARK RKXXEIAKKV DATA SEQUENCE GKGLHPDCYI ELVIEDSYYN XREKVVEHPH ILDIAQQAXR DCHITPEXKP DATA SEQUENCE IRGGTDGAQL SFXGLPCPNL FTGGYNYHGK HEFVTLEGXE KAVQVIVRIA DATA SEQUENCE ELTAKRG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 0.001 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 K N -0.079 120.320 120.400 -0.002 0.000 3.446 3 K HA -0.198 4.123 4.320 0.000 0.000 0.312 3 K C 1.278 177.872 176.600 -0.010 0.000 1.329 3 K CA 0.365 56.648 56.287 -0.007 0.000 0.935 3 K CB -1.278 31.220 32.500 -0.004 0.000 1.281 3 K HN 0.433 nan 8.250 nan 0.000 0.457 4 L N 1.096 122.317 121.223 -0.003 0.000 1.976 4 L HA -0.160 4.180 4.340 0.000 0.000 0.209 4 L C 2.328 179.211 176.870 0.021 0.000 1.071 4 L CA 1.800 56.641 54.840 0.002 0.000 0.746 4 L CB -0.248 41.805 42.059 -0.011 0.000 0.890 4 L HN 0.416 nan 8.230 nan 0.000 0.432 5 L N -0.066 121.170 121.223 0.022 0.000 1.989 5 L HA -0.306 4.034 4.340 0.000 0.000 0.211 5 L C 2.582 179.492 176.870 0.067 0.000 1.071 5 L CA 2.016 56.894 54.840 0.064 0.000 0.749 5 L CB -0.328 41.756 42.059 0.042 0.000 0.890 5 L HN 0.444 nan 8.230 nan 0.000 0.431 6 E N -0.148 120.055 120.200 0.005 0.000 2.058 6 E HA -0.288 4.062 4.350 0.000 0.000 0.194 6 E C 2.271 178.804 176.600 -0.111 0.000 0.997 6 E CA 1.409 57.788 56.400 -0.035 0.000 0.801 6 E CB -0.047 29.633 29.700 -0.034 0.000 0.746 6 E HN 0.396 nan 8.360 nan 0.000 0.450 7 R N -0.487 119.908 120.500 -0.174 0.000 2.083 7 R HA -0.159 4.181 4.340 0.000 0.000 0.237 7 R C 2.407 178.227 176.300 -0.799 0.000 1.137 7 R CA 1.612 57.399 56.100 -0.522 0.000 0.951 7 R CB -0.601 29.482 30.300 -0.360 0.000 0.851 7 R HN 0.291 nan 8.270 nan 0.000 0.434 8 F N 1.727 121.434 119.950 -0.406 0.000 2.026 8 F HA -0.242 4.285 4.527 0.000 0.000 0.296 8 F C 2.076 177.785 175.800 -0.151 0.000 1.133 8 F CA 1.600 59.470 58.000 -0.217 0.000 1.188 8 F CB -0.283 38.676 39.000 -0.069 0.000 0.968 8 F HN -0.103 nan 8.300 nan 0.000 0.476 9 L N -0.411 120.719 121.223 -0.154 0.000 2.081 9 L HA -0.298 4.043 4.340 0.000 0.000 0.212 9 L C 2.574 179.359 176.870 -0.141 0.000 1.080 9 L CA 1.528 56.263 54.840 -0.176 0.000 0.754 9 L CB -1.217 40.824 42.059 -0.031 0.000 0.893 9 L HN 0.332 nan 8.230 nan 0.000 0.433 10 H N 0.020 118.921 119.070 -0.282 0.000 2.321 10 H HA -0.189 4.367 4.556 0.000 0.000 0.300 10 H C 2.176 177.446 175.328 -0.097 0.000 1.087 10 H CA 1.807 57.732 56.048 -0.205 0.000 1.319 10 H CB -0.430 29.175 29.762 -0.261 0.000 1.379 10 H HN 0.392 nan 8.280 nan 0.000 0.501 11 Y N -0.794 119.456 120.300 -0.083 0.000 2.242 11 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 11 Y C 2.903 178.685 175.900 -0.197 0.000 1.137 11 Y CA 0.515 58.501 58.100 -0.190 0.000 1.181 11 Y CB -0.010 38.324 38.460 -0.211 0.000 0.989 11 Y HN -0.005 nan 8.280 nan 0.000 0.527 12 V N 0.124 119.931 119.914 -0.179 0.000 2.490 12 V HA -0.284 3.836 4.120 0.000 0.000 0.250 12 V C 2.331 178.377 176.094 -0.081 0.000 1.061 12 V CA 2.066 64.227 62.300 -0.231 0.000 1.064 12 V CB -0.783 30.765 31.823 -0.459 0.000 0.670 12 V HN 0.530 nan 8.190 nan 0.000 0.461 13 S N -0.514 115.168 115.700 -0.029 0.000 2.507 13 S HA 0.040 4.510 4.470 0.000 0.000 0.235 13 S C 0.718 175.341 174.600 0.038 0.000 0.988 13 S CA 0.491 58.699 58.200 0.014 0.000 0.944 13 S CB -0.594 62.627 63.200 0.035 0.000 0.762 13 S HN 0.477 nan 8.310 nan 0.000 0.526 14 L N 2.441 123.690 121.223 0.045 0.000 2.276 14 L HA 0.407 4.748 4.340 0.000 0.000 0.286 14 L C -0.160 176.720 176.870 0.018 0.000 1.061 14 L CA -0.685 54.178 54.840 0.038 0.000 0.807 14 L CB 0.786 42.864 42.059 0.032 0.000 1.177 14 L HN 0.081 nan 8.230 nan 0.000 0.429 15 D N 1.951 122.363 120.400 0.021 0.000 2.338 15 D HA 0.090 4.730 4.640 0.000 0.000 0.255 15 D C 0.240 176.549 176.300 0.014 0.000 1.237 15 D CA 0.158 54.168 54.000 0.018 0.000 0.883 15 D CB 0.957 41.768 40.800 0.018 0.000 1.087 15 D HN 0.471 nan 8.370 nan 0.000 0.485 16 T N 3.249 117.810 114.554 0.011 0.000 3.231 16 T HA 0.049 4.399 4.350 0.000 0.000 0.292 16 T C 0.560 175.266 174.700 0.009 0.000 1.001 16 T CA -0.430 61.672 62.100 0.003 0.000 0.920 16 T CB 0.027 68.887 68.868 -0.013 0.000 1.140 16 T HN 0.462 nan 8.240 nan 0.000 0.525 17 Q N 1.607 121.414 119.800 0.013 0.000 2.304 17 Q HA 0.179 4.519 4.340 0.000 0.000 0.301 17 Q C 0.151 176.150 176.000 -0.002 0.000 1.063 17 Q CA 0.364 56.173 55.803 0.009 0.000 0.947 17 Q CB 0.499 29.240 28.738 0.005 0.000 1.201 17 Q HN 0.207 nan 8.270 nan 0.000 0.389 18 S N 2.128 117.821 115.700 -0.012 0.000 2.661 18 S HA 0.410 4.880 4.470 0.000 0.000 0.265 18 S C -0.816 173.771 174.600 -0.021 0.000 1.225 18 S CA -0.544 57.643 58.200 -0.021 0.000 0.986 18 S CB 0.693 63.870 63.200 -0.039 0.000 1.008 18 S HN 0.567 nan 8.310 nan 0.000 0.565 19 K N 0.773 121.162 120.400 -0.018 0.000 2.581 19 K HA 0.385 4.705 4.320 0.000 0.000 0.249 19 K C -0.932 175.659 176.600 -0.015 0.000 0.966 19 K CA -0.389 55.889 56.287 -0.015 0.000 0.811 19 K CB 1.154 33.651 32.500 -0.005 0.000 1.223 19 K HN 0.575 nan 8.250 nan 0.000 0.438 20 S N 1.634 117.322 115.700 -0.020 0.000 2.576 20 S HA 0.282 4.752 4.470 0.000 0.000 0.272 20 S C 0.659 175.253 174.600 -0.010 0.000 1.352 20 S CA 0.237 58.426 58.200 -0.017 0.000 1.021 20 S CB 0.812 64.000 63.200 -0.020 0.000 0.887 20 S HN 1.011 nan 8.310 nan 0.000 0.542 21 G N 0.435 109.231 108.800 -0.007 0.000 2.393 21 G HA2 -0.162 3.798 3.960 0.000 0.000 0.299 21 G HA3 -0.162 3.798 3.960 0.000 0.000 0.299 21 G C -0.225 174.678 174.900 0.004 0.000 0.990 21 G CA 0.166 45.265 45.100 -0.002 0.000 1.118 21 G HN 0.663 nan 8.290 nan 0.000 0.513 22 V N -0.360 119.560 119.914 0.010 0.000 2.815 22 V HA 0.624 4.744 4.120 0.000 0.000 0.314 22 V C 1.261 177.370 176.094 0.026 0.000 1.064 22 V CA -0.568 61.742 62.300 0.017 0.000 0.952 22 V CB 1.880 33.715 31.823 0.020 0.000 1.020 22 V HN 0.396 nan 8.190 nan 0.000 0.439 23 R N 1.367 121.885 120.500 0.030 0.000 2.112 23 R HA 0.125 4.465 4.340 0.000 0.000 0.216 23 R C 1.046 177.376 176.300 0.050 0.000 1.080 23 R CA 0.695 56.819 56.100 0.039 0.000 0.996 23 R CB -0.107 30.213 30.300 0.033 0.000 0.902 23 R HN 0.747 nan 8.270 nan 0.000 0.449 24 Q N -0.188 119.641 119.800 0.049 0.000 2.364 24 Q HA 0.261 4.601 4.340 0.000 0.000 0.267 24 Q C -1.295 174.747 176.000 0.069 0.000 0.999 24 Q CA 0.126 55.966 55.803 0.063 0.000 0.886 24 Q CB 1.191 29.972 28.738 0.073 0.000 1.243 24 Q HN 0.025 nan 8.270 nan 0.000 0.415 25 V N 7.202 127.160 119.914 0.074 0.000 2.443 25 V HA 0.443 4.563 4.120 0.000 0.000 0.293 25 V C -2.224 173.899 176.094 0.047 0.000 1.021 25 V CA -1.715 60.616 62.300 0.052 0.000 0.848 25 V CB 1.528 33.401 31.823 0.082 0.000 0.998 25 V HN 0.879 nan 8.190 nan 0.000 0.424 26 P HA 0.106 nan 4.420 nan 0.000 0.272 26 P C 0.865 178.187 177.300 0.037 0.000 1.223 26 P CA -0.033 63.016 63.100 -0.084 0.000 0.784 26 P CB 1.098 32.609 31.700 -0.315 0.000 0.923 27 S N 0.395 116.104 115.700 0.015 0.000 2.481 27 S HA -0.003 4.467 4.470 0.000 0.000 0.231 27 S C 0.754 175.384 174.600 0.050 0.000 0.996 27 S CA 0.790 59.011 58.200 0.035 0.000 0.942 27 S CB -0.974 62.233 63.200 0.012 0.000 0.768 27 S HN 0.727 nan 8.310 nan 0.000 0.520 28 T N -1.869 112.717 114.554 0.053 0.000 2.909 28 T HA 0.561 4.911 4.350 0.000 0.000 0.299 28 T C 0.200 174.978 174.700 0.131 0.000 1.073 28 T CA -0.535 61.608 62.100 0.071 0.000 0.999 28 T CB 1.921 70.810 68.868 0.035 0.000 1.098 28 T HN -0.025 nan 8.240 nan 0.000 0.477 29 E N 2.315 122.602 120.200 0.145 0.000 2.110 29 E HA 0.015 4.365 4.350 0.000 0.000 0.193 29 E C 2.243 178.948 176.600 0.175 0.000 0.988 29 E CA 2.188 58.711 56.400 0.204 0.000 0.804 29 E CB -1.028 28.740 29.700 0.113 0.000 0.745 29 E HN 0.903 nan 8.360 nan 0.000 0.458 30 G N 0.336 109.193 108.800 0.094 0.000 2.503 30 G HA2 -0.378 3.582 3.960 0.000 0.000 0.221 30 G HA3 -0.378 3.582 3.960 0.000 0.000 0.221 30 G C 1.486 176.414 174.900 0.046 0.000 1.131 30 G CA 1.104 46.241 45.100 0.062 0.000 0.756 30 G HN 0.384 nan 8.290 nan 0.000 0.572 31 Q N -0.977 118.833 119.800 0.017 0.000 2.124 31 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 31 Q C 2.324 178.274 176.000 -0.084 0.000 0.977 31 Q CA 1.278 57.038 55.803 -0.072 0.000 0.850 31 Q CB -0.223 28.424 28.738 -0.152 0.000 0.901 31 Q HN 0.769 nan 8.270 nan 0.000 0.429 32 W N 1.141 122.427 121.300 -0.023 0.000 2.425 32 W HA -0.082 4.578 4.660 0.000 0.000 0.277 32 W C 2.244 178.740 176.519 -0.038 0.000 1.231 32 W CA 0.335 57.664 57.345 -0.027 0.000 1.248 32 W CB 0.194 29.642 29.460 -0.020 0.000 1.117 32 W HN 0.001 nan 8.180 nan 0.000 0.568 33 K N -0.037 120.468 120.400 0.175 0.000 2.025 33 K HA -0.166 4.155 4.320 0.000 0.000 0.207 33 K C 1.906 178.515 176.600 0.015 0.000 1.049 33 K CA 1.071 57.411 56.287 0.088 0.000 0.933 33 K CB -0.905 31.632 32.500 0.062 0.000 0.714 33 K HN 0.173 nan 8.250 nan 0.000 0.438 34 L N 1.417 122.614 121.223 -0.043 0.000 2.156 34 L HA -0.051 4.289 4.340 0.000 0.000 0.208 34 L C 2.038 178.791 176.870 -0.194 0.000 1.095 34 L CA 1.255 56.004 54.840 -0.153 0.000 0.770 34 L CB -0.436 41.505 42.059 -0.197 0.000 0.914 34 L HN 0.076 nan 8.230 nan 0.000 0.439 35 L N -0.880 120.268 121.223 -0.125 0.000 2.093 35 L HA -0.166 4.174 4.340 0.000 0.000 0.208 35 L C 2.741 179.592 176.870 -0.031 0.000 1.085 35 L CA 1.136 55.908 54.840 -0.112 0.000 0.755 35 L CB -0.422 41.564 42.059 -0.120 0.000 0.904 35 L HN 0.219 nan 8.230 nan 0.000 0.435 36 R N -0.562 119.965 120.500 0.046 0.000 2.092 36 R HA -0.153 4.188 4.340 0.000 0.000 0.231 36 R C 2.183 178.480 176.300 -0.004 0.000 1.119 36 R CA 1.068 57.203 56.100 0.059 0.000 0.970 36 R CB -0.479 29.876 30.300 0.091 0.000 0.864 36 R HN 0.193 nan 8.270 nan 0.000 0.440 37 L N 1.350 122.543 121.223 -0.049 0.000 2.017 37 L HA -0.138 4.202 4.340 0.000 0.000 0.208 37 L C 1.980 178.784 176.870 -0.110 0.000 1.073 37 L CA 1.654 56.449 54.840 -0.075 0.000 0.745 37 L CB -0.496 41.481 42.059 -0.137 0.000 0.894 37 L HN 0.106 nan 8.230 nan 0.000 0.432 38 L N -0.463 120.631 121.223 -0.215 0.000 2.046 38 L HA -0.258 4.082 4.340 0.000 0.000 0.208 38 L C 2.670 179.464 176.870 -0.126 0.000 1.077 38 L CA 1.812 56.480 54.840 -0.286 0.000 0.747 38 L CB -0.715 41.001 42.059 -0.572 0.000 0.896 38 L HN 0.343 nan 8.230 nan 0.000 0.432 39 K N 0.127 120.490 120.400 -0.061 0.000 2.020 39 K HA -0.299 4.022 4.320 0.000 0.000 0.212 39 K C 2.232 178.842 176.600 0.017 0.000 1.050 39 K CA 1.941 58.235 56.287 0.012 0.000 0.929 39 K CB -0.130 32.394 32.500 0.040 0.000 0.714 39 K HN 0.239 nan 8.250 nan 0.000 0.443 40 Q N 0.292 120.098 119.800 0.010 0.000 2.061 40 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 40 Q C 2.159 178.172 176.000 0.022 0.000 0.984 40 Q CA 1.991 57.805 55.803 0.019 0.000 0.846 40 Q CB 0.034 28.785 28.738 0.022 0.000 0.902 40 Q HN 0.453 nan 8.270 nan 0.000 0.421 41 Q N -0.122 119.685 119.800 0.013 0.000 2.181 41 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 41 Q C 2.162 178.182 176.000 0.033 0.000 0.980 41 Q CA 1.115 56.934 55.803 0.026 0.000 0.862 41 Q CB -0.052 28.701 28.738 0.026 0.000 0.905 41 Q HN 0.431 nan 8.270 nan 0.000 0.429 42 L N 0.598 121.841 121.223 0.034 0.000 2.093 42 L HA -0.175 4.166 4.340 0.000 0.000 0.208 42 L C 2.320 179.221 176.870 0.052 0.000 1.085 42 L CA 0.964 55.840 54.840 0.060 0.000 0.755 42 L CB -0.385 41.730 42.059 0.092 0.000 0.904 42 L HN 0.256 nan 8.230 nan 0.000 0.435 43 E N 0.446 120.672 120.200 0.043 0.000 2.017 43 E HA -0.151 4.200 4.350 0.000 0.000 0.193 43 E C 0.710 177.330 176.600 0.033 0.000 0.997 43 E CA 0.714 57.136 56.400 0.037 0.000 0.804 43 E CB -0.288 29.431 29.700 0.032 0.000 0.757 43 E HN 0.578 nan 8.360 nan 0.000 0.448 47 L N 0.841 122.089 121.223 0.042 0.000 2.476 47 L HA 0.500 4.840 4.340 0.000 0.000 0.264 47 L C 0.525 177.418 176.870 0.038 0.000 1.224 47 L CA -0.089 54.778 54.840 0.044 0.000 0.821 47 L CB 1.116 43.210 42.059 0.058 0.000 1.101 47 L HN -0.134 nan 8.230 nan 0.000 0.488 48 V N 0.441 120.375 119.914 0.033 0.000 3.019 48 V HA 0.319 4.439 4.120 0.000 0.000 0.317 48 V C 0.110 176.219 176.094 0.025 0.000 1.094 48 V CA -0.665 61.651 62.300 0.026 0.000 1.000 48 V CB 1.755 33.589 31.823 0.019 0.000 1.060 48 V HN 0.915 nan 8.190 nan 0.000 0.443 49 N N 1.356 120.069 118.700 0.022 0.000 2.735 49 N HA -0.177 4.564 4.740 0.000 0.000 0.248 49 N C -0.306 175.224 175.510 0.034 0.000 1.083 49 N CA 0.672 53.735 53.050 0.022 0.000 0.703 49 N CB -0.975 37.519 38.487 0.011 0.000 1.005 49 N HN 0.569 nan 8.380 nan 0.000 0.550 50 I N 0.836 121.431 120.570 0.042 0.000 2.556 50 I HA 0.110 4.281 4.170 0.000 0.000 0.284 50 I C 1.002 177.149 176.117 0.050 0.000 1.114 50 I CA 0.306 61.640 61.300 0.057 0.000 1.418 50 I CB 0.792 38.829 38.000 0.061 0.000 1.394 50 I HN 0.183 nan 8.210 nan 0.000 0.552 51 T N 4.686 119.273 114.554 0.054 0.000 3.041 51 T HA 0.496 4.846 4.350 0.000 0.000 0.321 51 T C -0.914 173.816 174.700 0.050 0.000 1.184 51 T CA -0.810 61.317 62.100 0.045 0.000 1.050 51 T CB 1.539 70.423 68.868 0.026 0.000 1.159 51 T HN 0.435 nan 8.240 nan 0.000 0.469 52 L N 3.664 124.929 121.223 0.070 0.000 2.316 52 L HA 0.536 4.876 4.340 0.000 0.000 0.280 52 L C 0.767 177.707 176.870 0.116 0.000 1.006 52 L CA -0.631 54.269 54.840 0.100 0.000 0.836 52 L CB 1.538 43.703 42.059 0.176 0.000 1.221 52 L HN 1.119 nan 8.230 nan 0.000 0.418 53 S N 2.114 117.854 115.700 0.067 0.000 2.596 53 S HA 0.099 4.569 4.470 0.000 0.000 0.260 53 S C 0.851 175.562 174.600 0.185 0.000 1.336 53 S CA -0.431 57.810 58.200 0.068 0.000 0.993 53 S CB 0.950 64.147 63.200 -0.004 0.000 0.923 53 S HN 0.715 nan 8.310 nan 0.000 0.567 54 E N 0.287 120.569 120.200 0.137 0.000 2.268 54 E HA -0.072 4.278 4.350 0.000 0.000 0.195 54 E C 0.988 177.738 176.600 0.250 0.000 0.995 54 E CA 0.626 57.140 56.400 0.189 0.000 0.836 54 E CB -0.006 29.730 29.700 0.060 0.000 0.763 54 E HN 0.428 nan 8.360 nan 0.000 0.491 55 K N -0.215 120.231 120.400 0.077 0.000 2.458 55 K HA 0.070 4.390 4.320 0.000 0.000 0.194 55 K C 0.856 177.388 176.600 -0.114 0.000 1.024 55 K CA 0.500 56.772 56.287 -0.024 0.000 1.108 55 K CB 0.609 32.999 32.500 -0.183 0.000 0.846 55 K HN 0.246 nan 8.250 nan 0.000 0.518 56 G N 1.543 110.224 108.800 -0.200 0.000 2.160 56 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 56 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 56 G C 0.004 174.675 174.900 -0.381 0.000 1.008 56 G CA 0.526 45.180 45.100 -0.742 0.000 0.724 56 G HN 0.244 nan 8.290 nan 0.000 0.514 57 T N 0.973 115.419 114.554 -0.180 0.000 2.744 57 T HA 0.601 4.951 4.350 0.000 0.000 0.291 57 T C 0.674 175.322 174.700 -0.085 0.000 0.957 57 T CA -0.362 61.659 62.100 -0.133 0.000 1.002 57 T CB 1.835 70.602 68.868 -0.167 0.000 0.919 57 T HN 0.342 nan 8.240 nan 0.000 0.468 61 T N 1.964 116.533 114.554 0.025 0.000 2.881 61 T HA 0.576 4.926 4.350 0.000 0.000 0.290 61 T C -1.016 173.689 174.700 0.008 0.000 1.000 61 T CA -0.398 61.695 62.100 -0.012 0.000 0.978 61 T CB 1.320 70.168 68.868 -0.032 0.000 0.997 61 T HN 0.686 nan 8.240 nan 0.000 0.443 62 L N 5.270 126.495 121.223 0.002 0.000 2.276 62 L HA 0.459 4.799 4.340 0.000 0.000 0.286 62 L C -2.521 174.386 176.870 0.062 0.000 1.024 62 L CA -2.284 52.570 54.840 0.023 0.000 0.826 62 L CB 1.632 43.673 42.059 -0.031 0.000 1.211 62 L HN 0.356 nan 8.230 nan 0.000 0.422 63 P HA 0.078 nan 4.420 nan 0.000 0.269 63 P C -0.605 176.775 177.300 0.133 0.000 1.215 63 P CA -0.273 62.872 63.100 0.074 0.000 0.780 63 P CB 0.602 32.325 31.700 0.039 0.000 0.898 64 A N 2.142 124.993 122.820 0.051 0.000 2.587 64 A HA -0.084 4.237 4.320 0.000 0.000 0.233 64 A C 1.411 178.896 177.584 -0.166 0.000 1.049 64 A CA 0.366 52.382 52.037 -0.035 0.000 0.754 64 A CB -0.512 18.460 19.000 -0.047 0.000 0.977 64 A HN 0.557 nan 8.150 nan 0.000 0.509 65 N N -0.320 118.094 118.700 -0.476 0.000 2.333 65 N HA 0.020 4.760 4.740 0.000 0.000 0.178 65 N C 0.437 175.808 175.510 -0.232 0.000 1.018 65 N CA 1.544 54.307 53.050 -0.478 0.000 0.882 65 N CB -0.056 37.920 38.487 -0.852 0.000 0.984 65 N HN 0.759 nan 8.380 nan 0.000 0.434 66 V N -3.329 116.467 119.914 -0.196 0.000 3.158 66 V HA 0.601 4.721 4.120 0.000 0.000 0.311 66 V C -0.015 176.032 176.094 -0.078 0.000 1.181 66 V CA -1.025 61.209 62.300 -0.111 0.000 1.054 66 V CB 2.016 33.782 31.823 -0.096 0.000 1.085 66 V HN -0.251 nan 8.190 nan 0.000 0.446 67 E N -0.029 120.139 120.200 -0.052 0.000 2.302 67 E HA 0.809 5.159 4.350 0.000 0.000 0.255 67 E C 0.156 176.737 176.600 -0.032 0.000 1.099 67 E CA 0.733 57.110 56.400 -0.038 0.000 0.929 67 E CB 1.387 31.070 29.700 -0.029 0.000 1.203 67 E HN 1.693 nan 8.360 nan 0.000 0.459 68 G N 1.067 109.852 108.800 -0.024 0.000 2.406 68 G HA2 -0.116 3.844 3.960 0.000 0.000 0.680 68 G HA3 -0.116 3.844 3.960 0.000 0.000 0.680 68 G C -1.254 173.635 174.900 -0.018 0.000 1.338 68 G CA -0.430 44.659 45.100 -0.018 0.000 0.941 68 G HN 0.463 nan 8.290 nan 0.000 0.633 69 D N 0.533 120.925 120.400 -0.013 0.000 2.517 69 D HA 0.445 5.085 4.640 0.000 0.000 0.220 69 D C 0.649 176.942 176.300 -0.011 0.000 1.158 69 D CA -0.158 53.834 54.000 -0.013 0.000 0.992 69 D CB -0.355 40.439 40.800 -0.010 0.000 1.058 69 D HN 0.509 nan 8.370 nan 0.000 0.516 70 I N 4.307 124.867 120.570 -0.018 0.000 2.359 70 I HA 0.293 4.463 4.170 0.000 0.000 0.294 70 I C -1.705 174.387 176.117 -0.042 0.000 0.987 70 I CA -2.003 59.287 61.300 -0.017 0.000 1.225 70 I CB 1.602 39.593 38.000 -0.016 0.000 1.366 70 I HN 0.164 nan 8.210 nan 0.000 0.466 71 P HA 0.159 nan 4.420 nan 0.000 0.271 71 P C -0.562 176.596 177.300 -0.238 0.000 1.216 71 P CA -0.317 62.720 63.100 -0.105 0.000 0.771 71 P CB 0.989 32.677 31.700 -0.019 0.000 0.864 72 A N 4.642 127.317 122.820 -0.241 0.000 2.450 72 A HA 0.483 4.803 4.320 0.000 0.000 0.255 72 A C 0.710 177.992 177.584 -0.504 0.000 1.096 72 A CA -0.468 51.391 52.037 -0.296 0.000 0.778 72 A CB -0.463 18.390 19.000 -0.246 0.000 1.031 72 A HN 0.646 nan 8.150 nan 0.000 0.494 73 I N -0.409 119.835 120.570 -0.542 0.000 2.957 73 I HA 0.955 5.125 4.170 0.000 0.000 0.310 73 I C 0.229 175.987 176.117 -0.597 0.000 1.063 73 I CA -1.018 59.819 61.300 -0.771 0.000 1.033 73 I CB 2.435 39.895 38.000 -0.900 0.000 1.230 73 I HN 0.607 nan 8.210 nan 0.000 0.447 74 G N 2.118 110.525 108.800 -0.655 0.000 2.574 74 G HA2 0.761 4.721 3.960 0.000 0.000 0.299 74 G HA3 0.761 4.721 3.960 0.000 0.000 0.299 74 G C -1.885 172.680 174.900 -0.558 0.000 1.298 74 G CA -0.627 44.215 45.100 -0.429 0.000 0.952 74 G HN 0.501 nan 8.290 nan 0.000 0.477 75 F N -0.054 119.974 119.950 0.129 0.000 2.547 75 F HA 0.615 5.142 4.527 0.000 0.000 0.316 75 F C 0.005 175.811 175.800 0.011 0.000 1.121 75 F CA -0.618 57.432 58.000 0.083 0.000 0.911 75 F CB 2.513 41.524 39.000 0.019 0.000 1.179 75 F HN 0.136 nan 8.300 nan 0.000 0.443 76 I N 1.926 122.568 120.570 0.120 0.000 2.545 76 I HA 0.532 4.702 4.170 0.000 0.000 0.292 76 I C -0.508 175.614 176.117 0.009 0.000 1.040 76 I CA -0.327 60.956 61.300 -0.028 0.000 1.068 76 I CB 2.250 40.191 38.000 -0.099 0.000 1.251 76 I HN 0.458 nan 8.210 nan 0.000 0.424 77 S N 2.212 117.911 115.700 -0.003 0.000 2.595 77 S HA 0.579 5.049 4.470 0.000 0.000 0.281 77 S C -1.232 173.439 174.600 0.119 0.000 1.117 77 S CA -0.618 57.623 58.200 0.068 0.000 0.873 77 S CB 1.542 64.840 63.200 0.164 0.000 1.108 77 S HN 0.743 nan 8.310 nan 0.000 0.477 78 H N -1.248 117.870 119.070 0.080 0.000 2.529 78 H HA 0.700 5.256 4.556 0.000 0.000 0.348 78 H C 0.228 175.577 175.328 0.034 0.000 1.152 78 H CA -0.899 55.178 56.048 0.048 0.000 1.202 78 H CB 0.490 30.262 29.762 0.015 0.000 1.562 78 H HN 0.204 nan 8.280 nan 0.000 0.515 79 V N 0.928 120.932 119.914 0.151 0.000 3.052 79 V HA -0.048 4.072 4.120 0.000 0.000 0.254 79 V C 0.472 176.602 176.094 0.060 0.000 1.100 79 V CA 1.280 63.596 62.300 0.025 0.000 1.112 79 V CB -0.516 31.272 31.823 -0.058 0.000 0.738 79 V HN 0.978 nan 8.190 nan 0.000 0.469 80 D N 0.553 121.048 120.400 0.159 0.000 2.283 80 D HA 0.216 4.856 4.640 0.000 0.000 0.248 80 D C -0.010 176.390 176.300 0.167 0.000 1.072 80 D CA -0.018 54.042 54.000 0.100 0.000 0.929 80 D CB 1.574 42.391 40.800 0.028 0.000 1.182 80 D HN 0.279 nan 8.370 nan 0.000 0.433 81 T N -1.965 112.644 114.554 0.092 0.000 2.925 81 T HA 0.366 4.716 4.350 0.000 0.000 0.285 81 T C 0.370 175.093 174.700 0.039 0.000 1.021 81 T CA -0.968 61.194 62.100 0.103 0.000 1.042 81 T CB 1.319 70.236 68.868 0.082 0.000 1.037 81 T HN 0.382 nan 8.240 nan 0.000 0.481 82 S N 2.024 117.729 115.700 0.009 0.000 2.561 82 S HA 0.101 4.571 4.470 0.000 0.000 0.294 82 S C -1.461 173.089 174.600 -0.084 0.000 1.294 82 S CA -0.955 57.158 58.200 -0.144 0.000 1.055 82 S CB 0.078 63.022 63.200 -0.426 0.000 0.819 82 S HN 0.588 nan 8.310 nan 0.000 0.503 83 P HA 0.036 nan 4.420 nan 0.000 0.225 83 P C 0.471 177.747 177.300 -0.041 0.000 1.156 83 P CA 0.488 63.553 63.100 -0.058 0.000 0.787 83 P CB 0.087 31.752 31.700 -0.059 0.000 0.802 84 D N -1.690 118.677 120.400 -0.054 0.000 2.389 84 D HA -0.047 4.593 4.640 0.000 0.000 0.221 84 D C 0.215 176.617 176.300 0.169 0.000 0.974 84 D CA 1.125 55.142 54.000 0.028 0.000 0.923 84 D CB -0.190 40.616 40.800 0.010 0.000 0.892 84 D HN 0.200 nan 8.370 nan 0.000 0.518 85 F N -0.873 119.058 119.950 -0.032 0.000 2.744 85 F HA 0.124 4.651 4.527 0.000 0.000 0.311 85 F C -0.854 174.941 175.800 -0.009 0.000 1.144 85 F CA -1.205 56.790 58.000 -0.008 0.000 0.938 85 F CB 1.027 40.033 39.000 0.010 0.000 1.292 85 F HN -0.298 nan 8.300 nan 0.000 0.444 86 S N 1.168 116.791 115.700 -0.128 0.000 2.565 86 S HA 0.565 5.035 4.470 0.000 0.000 0.276 86 S C 0.326 175.008 174.600 0.136 0.000 1.326 86 S CA 0.292 58.486 58.200 -0.009 0.000 1.045 86 S CB 1.258 64.390 63.200 -0.114 0.000 0.918 86 S HN 1.194 nan 8.310 nan 0.000 0.505 87 G N 2.292 111.139 108.800 0.078 0.000 3.993 87 G HA2 0.200 4.160 3.960 0.000 0.000 0.294 87 G HA3 0.200 4.160 3.960 0.000 0.000 0.294 87 G C 0.665 175.591 174.900 0.043 0.000 1.043 87 G CA -0.397 44.749 45.100 0.076 0.000 0.839 87 G HN 0.722 nan 8.290 nan 0.000 0.516 88 K N 1.350 121.770 120.400 0.034 0.000 1.969 88 K HA -0.002 4.319 4.320 0.000 0.000 0.220 88 K C 0.676 177.288 176.600 0.021 0.000 1.040 88 K CA 1.122 57.420 56.287 0.018 0.000 0.981 88 K CB -0.033 32.468 32.500 0.003 0.000 0.746 88 K HN 0.098 nan 8.250 nan 0.000 0.444 89 N N 0.965 119.679 118.700 0.024 0.000 3.040 89 N HA 0.148 4.888 4.740 0.000 0.000 0.305 89 N C -1.365 174.163 175.510 0.030 0.000 1.611 89 N CA -0.224 52.840 53.050 0.022 0.000 1.049 89 N CB 0.959 39.456 38.487 0.017 0.000 1.342 89 N HN -0.019 nan 8.380 nan 0.000 0.497 90 V N 1.634 121.567 119.914 0.031 0.000 2.617 90 V HA -0.014 4.106 4.120 0.000 0.000 0.304 90 V C 0.558 176.666 176.094 0.023 0.000 1.040 90 V CA 0.081 62.402 62.300 0.035 0.000 1.149 90 V CB 0.164 32.001 31.823 0.023 0.000 0.914 90 V HN 0.367 nan 8.190 nan 0.000 0.487 91 N N 5.415 124.134 118.700 0.032 0.000 2.696 91 N HA 0.348 5.089 4.740 0.000 0.000 0.246 91 N C -2.752 172.780 175.510 0.035 0.000 1.057 91 N CA -1.207 51.859 53.050 0.027 0.000 0.867 91 N CB 1.721 40.225 38.487 0.028 0.000 1.141 91 N HN 0.402 nan 8.380 nan 0.000 0.517 92 P HA 0.037 nan 4.420 nan 0.000 0.267 92 P C -0.479 176.854 177.300 0.055 0.000 1.200 92 P CA 0.221 63.356 63.100 0.059 0.000 0.772 92 P CB 0.860 32.600 31.700 0.068 0.000 0.855 93 Q N 1.784 121.622 119.800 0.062 0.000 2.327 93 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 93 Q C -0.936 175.094 176.000 0.050 0.000 1.022 93 Q CA -0.490 55.341 55.803 0.046 0.000 0.773 93 Q CB 1.051 29.810 28.738 0.034 0.000 1.251 93 Q HN 0.411 nan 8.270 nan 0.000 0.457 94 I N 3.370 123.967 120.570 0.046 0.000 2.321 94 I HA 0.270 4.440 4.170 0.000 0.000 0.291 94 I C -0.585 175.553 176.117 0.035 0.000 0.998 94 I CA -0.734 60.594 61.300 0.046 0.000 1.227 94 I CB 1.550 39.580 38.000 0.050 0.000 1.368 94 I HN 0.263 nan 8.210 nan 0.000 0.466 95 V N 6.212 126.143 119.914 0.030 0.000 2.275 95 V HA 0.257 4.378 4.120 0.000 0.000 0.272 95 V C 0.163 176.294 176.094 0.062 0.000 1.028 95 V CA -0.713 61.611 62.300 0.041 0.000 0.810 95 V CB 0.585 32.418 31.823 0.017 0.000 1.043 95 V HN 0.685 nan 8.190 nan 0.000 0.453 96 E N 3.937 124.172 120.200 0.059 0.000 2.366 96 E HA 0.223 4.573 4.350 0.000 0.000 0.266 96 E C 0.355 177.001 176.600 0.077 0.000 1.051 96 E CA -0.180 56.257 56.400 0.060 0.000 0.884 96 E CB 0.342 30.067 29.700 0.042 0.000 1.006 96 E HN 0.807 nan 8.360 nan 0.000 0.417 97 N N 2.230 120.976 118.700 0.077 0.000 2.686 97 N HA -0.326 4.414 4.740 0.000 0.000 0.261 97 N C -0.822 174.748 175.510 0.100 0.000 1.001 97 N CA 0.511 53.604 53.050 0.072 0.000 0.764 97 N CB -1.787 36.721 38.487 0.036 0.000 0.898 97 N HN 0.552 nan 8.380 nan 0.000 0.544 98 Y N -0.049 120.250 120.300 -0.002 0.000 2.802 98 Y HA -0.012 4.538 4.550 -0.000 0.000 0.333 98 Y C 1.715 177.612 175.900 -0.005 0.000 1.244 98 Y CA 0.993 59.086 58.100 -0.012 0.000 1.558 98 Y CB 0.475 38.920 38.460 -0.026 0.000 1.233 98 Y HN 0.456 nan 8.280 nan 0.000 0.547 99 R N 3.955 124.185 120.500 -0.449 0.000 2.317 99 R HA 0.311 4.651 4.340 0.000 0.000 0.208 99 R C 1.433 177.336 176.300 -0.662 0.000 0.914 99 R CA 0.774 56.614 56.100 -0.435 0.000 1.060 99 R CB -0.641 29.533 30.300 -0.211 0.000 1.015 99 R HN 1.506 nan 8.270 nan 0.000 0.498 100 G N -2.003 105.911 108.800 -1.477 0.000 2.168 100 G HA2 -0.051 3.909 3.960 0.000 0.000 0.197 100 G HA3 -0.051 3.909 3.960 0.000 0.000 0.197 100 G C 0.835 175.608 174.900 -0.212 0.000 0.997 100 G CA 0.246 44.847 45.100 -0.831 0.000 0.658 100 G HN 1.234 nan 8.290 nan 0.000 0.513 101 G N -0.576 108.138 108.800 -0.143 0.000 2.504 101 G HA2 0.490 4.450 3.960 0.000 0.000 0.257 101 G HA3 0.490 4.450 3.960 0.000 0.000 0.257 101 G C -0.650 174.361 174.900 0.185 0.000 1.451 101 G CA 0.110 45.250 45.100 0.067 0.000 1.059 101 G HN 0.156 nan 8.290 nan 0.000 0.550 102 D N -0.697 119.770 120.400 0.111 0.000 2.210 102 D HA 0.463 5.104 4.640 0.000 0.000 0.249 102 D C -0.356 175.987 176.300 0.072 0.000 1.062 102 D CA -0.059 53.986 54.000 0.075 0.000 0.891 102 D CB 1.711 42.536 40.800 0.042 0.000 1.186 102 D HN -0.003 nan 8.370 nan 0.000 0.432 103 I N 1.751 122.332 120.570 0.018 0.000 2.321 103 I HA 0.344 4.514 4.170 0.000 0.000 0.291 103 I C 0.402 176.526 176.117 0.011 0.000 0.998 103 I CA -0.614 60.685 61.300 -0.002 0.000 1.227 103 I CB 1.444 39.382 38.000 -0.104 0.000 1.368 103 I HN 0.296 nan 8.210 nan 0.000 0.466 104 A N 7.660 130.495 122.820 0.025 0.000 2.450 104 A HA 0.555 4.875 4.320 0.000 0.000 0.255 104 A C -0.240 177.362 177.584 0.029 0.000 1.096 104 A CA -0.227 51.829 52.037 0.032 0.000 0.778 104 A CB -0.065 18.954 19.000 0.031 0.000 1.031 104 A HN 0.703 nan 8.150 nan 0.000 0.494 105 L N 3.614 124.862 121.223 0.040 0.000 2.262 105 L HA 0.545 4.885 4.340 0.000 0.000 0.288 105 L C 1.152 178.045 176.870 0.037 0.000 1.035 105 L CA 0.079 54.942 54.840 0.038 0.000 0.820 105 L CB 0.363 42.451 42.059 0.047 0.000 1.204 105 L HN 1.209 nan 8.230 nan 0.000 0.424 106 G N 3.899 112.719 108.800 0.033 0.000 2.726 106 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 106 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 106 G C -0.261 174.658 174.900 0.031 0.000 1.352 106 G CA -0.644 44.475 45.100 0.032 0.000 0.906 106 G HN 0.569 nan 8.290 nan 0.000 0.566 107 I N 2.558 123.146 120.570 0.029 0.000 2.308 107 I HA 0.551 4.721 4.170 0.000 0.000 0.293 107 I C 1.077 177.212 176.117 0.030 0.000 1.078 107 I CA 1.082 62.398 61.300 0.027 0.000 1.292 107 I CB 0.003 38.017 38.000 0.023 0.000 1.423 107 I HN 1.358 nan 8.210 nan 0.000 0.493 108 G N 3.215 112.034 108.800 0.031 0.000 2.369 108 G HA2 0.153 4.113 3.960 0.000 0.000 0.293 108 G HA3 0.153 4.113 3.960 0.000 0.000 0.293 108 G C -0.959 173.964 174.900 0.038 0.000 1.301 108 G CA -0.322 44.798 45.100 0.034 0.000 0.913 108 G HN 0.511 nan 8.290 nan 0.000 0.540 109 D N 0.789 121.214 120.400 0.041 0.000 2.551 109 D HA 0.534 5.175 4.640 0.000 0.000 0.223 109 D C 0.009 176.346 176.300 0.061 0.000 1.144 109 D CA 0.270 54.297 54.000 0.046 0.000 1.025 109 D CB 0.122 40.947 40.800 0.042 0.000 1.085 109 D HN 0.463 nan 8.370 nan 0.000 0.506 110 E N -0.168 120.072 120.200 0.067 0.000 2.304 110 E HA 0.586 4.936 4.350 0.000 0.000 0.277 110 E C -1.318 175.343 176.600 0.101 0.000 0.898 110 E CA -0.590 55.865 56.400 0.092 0.000 0.764 110 E CB 2.366 32.108 29.700 0.070 0.000 1.216 110 E HN 0.277 nan 8.360 nan 0.000 0.419 111 V N 2.465 122.471 119.914 0.154 0.000 2.932 111 V HA 0.306 4.426 4.120 0.000 0.000 0.307 111 V C -0.769 175.409 176.094 0.140 0.000 1.147 111 V CA -0.906 61.464 62.300 0.116 0.000 0.951 111 V CB 2.761 34.623 31.823 0.065 0.000 1.031 111 V HN 0.517 nan 8.190 nan 0.000 0.426 112 L N 4.550 125.815 121.223 0.069 0.000 2.257 112 L HA 0.688 5.029 4.340 0.000 0.000 0.290 112 L C 0.111 176.970 176.870 -0.019 0.000 1.044 112 L CA 0.463 55.310 54.840 0.011 0.000 0.810 112 L CB 1.167 43.138 42.059 -0.147 0.000 1.193 112 L HN 0.960 nan 8.230 nan 0.000 0.425 113 S N 6.011 121.733 115.700 0.037 0.000 2.502 113 S HA 0.598 5.068 4.470 0.000 0.000 0.304 113 S C -1.959 172.620 174.600 -0.034 0.000 1.097 113 S CA -1.163 57.029 58.200 -0.014 0.000 1.045 113 S CB 2.021 65.191 63.200 -0.049 0.000 1.019 113 S HN 0.546 nan 8.310 nan 0.000 0.481 114 P HA 0.052 nan 4.420 nan 0.000 0.222 114 P C 1.259 178.439 177.300 -0.200 0.000 1.147 114 P CA 0.984 63.929 63.100 -0.257 0.000 0.790 114 P CB -0.542 30.851 31.700 -0.511 0.000 0.780 118 P HA -0.169 nan 4.420 nan 0.000 0.222 118 P C 1.421 178.697 177.300 -0.040 0.000 1.142 118 P CA 1.272 64.341 63.100 -0.052 0.000 0.788 118 P CB 0.313 32.019 31.700 0.010 0.000 0.767 119 V N 0.308 120.217 119.914 -0.009 0.000 2.469 119 V HA -0.231 3.890 4.120 0.000 0.000 0.251 119 V C 2.757 178.803 176.094 -0.079 0.000 1.064 119 V CA 1.315 63.580 62.300 -0.059 0.000 1.066 119 V CB -1.452 30.253 31.823 -0.196 0.000 0.667 119 V HN 0.047 nan 8.190 nan 0.000 0.461 120 L N 0.092 121.246 121.223 -0.115 0.000 2.129 120 L HA -0.221 4.119 4.340 0.000 0.000 0.212 120 L C 2.375 179.317 176.870 0.120 0.000 1.087 120 L CA 2.261 57.054 54.840 -0.079 0.000 0.757 120 L CB -1.509 40.451 42.059 -0.166 0.000 0.896 120 L HN 0.508 nan 8.230 nan 0.000 0.434 121 H N -1.642 117.475 119.070 0.079 0.000 2.563 121 H HA -0.089 4.467 4.556 -0.000 0.000 0.272 121 H C 1.554 176.904 175.328 0.037 0.000 1.005 121 H CA -0.021 56.057 56.048 0.050 0.000 1.171 121 H CB 0.429 30.203 29.762 0.021 0.000 1.351 121 H HN 0.216 nan 8.280 nan 0.000 0.602 122 Q N 0.168 120.052 119.800 0.141 0.000 2.282 122 Q HA 0.181 4.521 4.340 0.000 0.000 0.206 122 Q C 0.405 176.459 176.000 0.090 0.000 0.878 122 Q CA 0.209 56.066 55.803 0.090 0.000 0.944 122 Q CB 0.747 29.519 28.738 0.058 0.000 1.100 122 Q HN 0.451 nan 8.270 nan 0.000 0.509 123 L N 0.169 121.469 121.223 0.129 0.000 3.202 123 L HA 0.343 4.683 4.340 0.000 0.000 0.278 123 L C -0.430 176.570 176.870 0.216 0.000 1.268 123 L CA -0.306 54.624 54.840 0.150 0.000 1.034 123 L CB 0.275 42.409 42.059 0.126 0.000 1.407 123 L HN -0.008 nan 8.230 nan 0.000 0.581 124 L N 0.853 122.166 121.223 0.151 0.000 2.514 124 L HA 0.164 4.504 4.340 0.000 0.000 0.280 124 L C 1.513 178.425 176.870 0.070 0.000 1.223 124 L CA 1.088 55.969 54.840 0.070 0.000 0.864 124 L CB 0.145 42.197 42.059 -0.012 0.000 1.118 124 L HN 0.496 nan 8.230 nan 0.000 0.494 125 G N 1.487 110.320 108.800 0.054 0.000 2.268 125 G HA2 -0.240 3.721 3.960 0.000 0.000 0.240 125 G HA3 -0.240 3.721 3.960 0.000 0.000 0.240 125 G C 0.341 175.291 174.900 0.083 0.000 1.010 125 G CA -0.130 45.001 45.100 0.052 0.000 0.618 125 G HN 0.623 nan 8.290 nan 0.000 0.516 126 Q N 0.565 120.438 119.800 0.122 0.000 2.318 126 Q HA 0.532 4.872 4.340 0.000 0.000 0.222 126 Q C -0.279 175.788 176.000 0.112 0.000 1.003 126 Q CA 0.270 56.137 55.803 0.107 0.000 0.936 126 Q CB 0.616 29.419 28.738 0.108 0.000 1.204 126 Q HN 0.222 nan 8.270 nan 0.000 0.524 127 T N 1.967 116.567 114.554 0.076 0.000 2.728 127 T HA 0.373 4.724 4.350 0.000 0.000 0.296 127 T C -0.160 174.569 174.700 0.048 0.000 0.940 127 T CA -0.396 61.740 62.100 0.061 0.000 1.013 127 T CB 0.039 68.933 68.868 0.043 0.000 0.912 127 T HN 0.235 nan 8.240 nan 0.000 0.484 128 L N 4.168 125.404 121.223 0.022 0.000 2.325 128 L HA 0.592 4.933 4.340 0.000 0.000 0.279 128 L C -0.102 176.789 176.870 0.035 0.000 1.054 128 L CA -0.942 53.902 54.840 0.006 0.000 0.804 128 L CB 1.310 43.267 42.059 -0.170 0.000 1.200 128 L HN 0.518 nan 8.230 nan 0.000 0.436 129 I N 2.256 122.882 120.570 0.093 0.000 2.382 129 I HA 0.310 4.480 4.170 0.000 0.000 0.286 129 I C 0.298 176.511 176.117 0.160 0.000 1.002 129 I CA -0.169 61.202 61.300 0.120 0.000 1.135 129 I CB 1.877 39.971 38.000 0.156 0.000 1.288 129 I HN 0.684 nan 8.210 nan 0.000 0.448 130 T N 0.751 115.372 114.554 0.111 0.000 2.841 130 T HA 0.627 4.977 4.350 0.000 0.000 0.276 130 T C 0.190 174.944 174.700 0.091 0.000 1.003 130 T CA -0.614 61.551 62.100 0.109 0.000 0.995 130 T CB 1.859 70.745 68.868 0.029 0.000 1.260 130 T HN 0.532 nan 8.240 nan 0.000 0.581 131 T N -1.627 112.969 114.554 0.069 0.000 2.880 131 T HA 0.388 4.738 4.350 0.000 0.000 0.279 131 T C 0.496 175.220 174.700 0.040 0.000 0.990 131 T CA 0.010 62.141 62.100 0.052 0.000 0.938 131 T CB 0.787 69.672 68.868 0.028 0.000 1.206 131 T HN 0.734 nan 8.240 nan 0.000 0.573 132 D N -1.854 118.571 120.400 0.042 0.000 2.339 132 D HA 0.235 4.875 4.640 0.000 0.000 0.217 132 D C 1.562 177.886 176.300 0.039 0.000 1.050 132 D CA 0.572 54.596 54.000 0.040 0.000 0.856 132 D CB -0.563 40.263 40.800 0.043 0.000 0.922 132 D HN 1.172 nan 8.370 nan 0.000 0.518 133 G N 0.795 109.611 108.800 0.026 0.000 2.194 133 G HA2 -0.327 3.633 3.960 0.000 0.000 0.236 133 G HA3 -0.327 3.633 3.960 0.000 0.000 0.236 133 G C 0.902 175.835 174.900 0.055 0.000 0.987 133 G CA 0.297 45.398 45.100 0.001 0.000 0.635 133 G HN 0.467 nan 8.290 nan 0.000 0.520 134 K N 0.947 121.415 120.400 0.113 0.000 2.374 134 K HA 0.278 4.598 4.320 0.000 0.000 0.196 134 K C 0.955 177.783 176.600 0.380 0.000 1.023 134 K CA 1.466 57.871 56.287 0.197 0.000 1.103 134 K CB 0.210 32.776 32.500 0.111 0.000 0.848 134 K HN 0.749 nan 8.250 nan 0.000 0.528 135 T N -3.742 111.039 114.554 0.377 0.000 2.653 135 T HA 0.322 4.673 4.350 0.000 0.000 0.306 135 T C -0.180 174.634 174.700 0.189 0.000 1.426 135 T CA -0.966 61.442 62.100 0.513 0.000 1.008 135 T CB 0.927 69.946 68.868 0.251 0.000 1.692 135 T HN -0.098 nan 8.240 nan 0.000 0.483 136 L N 0.481 121.856 121.223 0.254 0.000 2.490 136 L HA 0.445 4.786 4.340 0.000 0.000 0.245 136 L C 1.187 178.104 176.870 0.079 0.000 1.185 136 L CA -0.769 54.131 54.840 0.100 0.000 0.813 136 L CB 0.528 42.684 42.059 0.162 0.000 1.233 136 L HN 0.593 nan 8.230 nan 0.000 0.489 137 L N -0.506 120.762 121.223 0.075 0.000 2.433 137 L HA 0.233 4.573 4.340 0.000 0.000 0.200 137 L C 1.100 178.011 176.870 0.069 0.000 1.059 137 L CA 1.258 56.150 54.840 0.087 0.000 0.835 137 L CB 0.590 42.731 42.059 0.136 0.000 1.076 137 L HN 0.937 nan 8.230 nan 0.000 0.481 138 G N -0.853 108.005 108.800 0.096 0.000 2.179 138 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 138 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 138 G C 1.030 176.016 174.900 0.144 0.000 0.990 138 G CA 0.639 45.787 45.100 0.080 0.000 0.646 138 G HN 0.555 nan 8.290 nan 0.000 0.517 139 A N 0.052 123.013 122.820 0.236 0.000 1.948 139 A HA 0.117 4.437 4.320 0.000 0.000 0.220 139 A C 1.312 178.985 177.584 0.148 0.000 1.177 139 A CA 2.246 54.471 52.037 0.314 0.000 0.636 139 A CB -0.209 18.880 19.000 0.147 0.000 0.815 139 A HN 0.822 nan 8.150 nan 0.000 0.449 140 D N -0.604 119.851 120.400 0.092 0.000 2.396 140 D HA 0.362 5.003 4.640 0.000 0.000 0.225 140 D C -0.812 175.537 176.300 0.080 0.000 1.121 140 D CA -0.413 53.623 54.000 0.060 0.000 0.853 140 D CB 0.855 41.709 40.800 0.091 0.000 1.043 140 D HN 0.095 nan 8.370 nan 0.000 0.500 141 D N 2.925 123.259 120.400 -0.110 0.000 2.623 141 D HA 0.125 4.765 4.640 0.000 0.000 0.252 141 D C 0.853 177.087 176.300 -0.109 0.000 1.294 141 D CA -0.082 53.758 54.000 -0.266 0.000 0.824 141 D CB 0.274 40.501 40.800 -0.956 0.000 1.070 141 D HN 0.297 nan 8.370 nan 0.000 0.487 142 K N -0.407 120.016 120.400 0.037 0.000 2.365 142 K HA 0.092 4.413 4.320 0.000 0.000 0.199 142 K C 1.802 178.628 176.600 0.378 0.000 1.045 142 K CA 0.785 57.156 56.287 0.139 0.000 0.962 142 K CB 0.314 32.861 32.500 0.077 0.000 0.759 142 K HN 0.140 nan 8.250 nan 0.000 0.469 143 A N 0.746 123.796 122.820 0.384 0.000 1.929 143 A HA -0.006 4.314 4.320 0.000 0.000 0.216 143 A C 2.320 179.971 177.584 0.111 0.000 1.176 143 A CA 1.549 53.738 52.037 0.254 0.000 0.628 143 A CB -0.839 18.147 19.000 -0.023 0.000 0.816 143 A HN 0.379 nan 8.150 nan 0.000 0.444 144 G N -0.375 108.459 108.800 0.056 0.000 2.418 144 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 144 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 144 G C 1.494 176.453 174.900 0.098 0.000 1.158 144 G CA 1.254 46.366 45.100 0.021 0.000 0.771 144 G HN 0.287 nan 8.290 nan 0.000 0.545 145 V N 1.604 121.593 119.914 0.125 0.000 2.295 145 V HA -0.136 3.984 4.120 0.000 0.000 0.246 145 V C 3.341 179.561 176.094 0.211 0.000 1.049 145 V CA 2.067 64.458 62.300 0.152 0.000 1.024 145 V CB -0.957 30.795 31.823 -0.119 0.000 0.648 145 V HN 0.469 nan 8.190 nan 0.000 0.447 146 A N -0.285 122.732 122.820 0.329 0.000 1.883 146 A HA -0.281 4.040 4.320 0.000 0.000 0.217 146 A C 2.154 179.832 177.584 0.156 0.000 1.186 146 A CA 2.128 54.375 52.037 0.351 0.000 0.624 146 A CB -0.561 18.646 19.000 0.346 0.000 0.822 146 A HN 0.617 nan 8.150 nan 0.000 0.444 147 E N -0.260 119.987 120.200 0.080 0.000 2.110 147 E HA -0.059 4.291 4.350 0.000 0.000 0.193 147 E C 0.652 177.228 176.600 -0.041 0.000 0.988 147 E CA 0.587 56.975 56.400 -0.020 0.000 0.804 147 E CB -0.244 29.403 29.700 -0.088 0.000 0.745 147 E HN 0.685 nan 8.360 nan 0.000 0.458 151 A N 1.322 124.091 122.820 -0.085 0.000 1.933 151 A HA 0.134 4.455 4.320 0.000 0.000 0.218 151 A C 2.082 179.589 177.584 -0.128 0.000 1.175 151 A CA 1.394 53.343 52.037 -0.146 0.000 0.628 151 A CB -0.834 18.003 19.000 -0.272 0.000 0.814 151 A HN 0.499 nan 8.150 nan 0.000 0.444 152 L N -1.039 120.132 121.223 -0.087 0.000 2.093 152 L HA -0.149 4.191 4.340 0.000 0.000 0.208 152 L C 3.090 179.935 176.870 -0.041 0.000 1.085 152 L CA 0.908 55.706 54.840 -0.070 0.000 0.755 152 L CB -0.523 41.532 42.059 -0.008 0.000 0.904 152 L HN 0.439 nan 8.230 nan 0.000 0.435 153 A N -0.295 122.515 122.820 -0.017 0.000 1.902 153 A HA -0.148 4.173 4.320 0.000 0.000 0.217 153 A C 2.324 179.902 177.584 -0.010 0.000 1.181 153 A CA 1.697 53.733 52.037 -0.003 0.000 0.623 153 A CB -0.767 18.237 19.000 0.007 0.000 0.818 153 A HN 0.188 nan 8.150 nan 0.000 0.443 154 V N 0.020 119.919 119.914 -0.026 0.000 2.343 154 V HA -0.239 3.881 4.120 0.000 0.000 0.247 154 V C 2.546 178.631 176.094 -0.016 0.000 1.051 154 V CA 1.906 64.193 62.300 -0.021 0.000 1.036 154 V CB -0.697 31.105 31.823 -0.035 0.000 0.654 154 V HN 0.565 nan 8.190 nan 0.000 0.451 155 L N -0.389 120.804 121.223 -0.050 0.000 2.093 155 L HA -0.178 4.163 4.340 0.000 0.000 0.208 155 L C 2.542 179.439 176.870 0.045 0.000 1.085 155 L CA 1.727 56.539 54.840 -0.046 0.000 0.755 155 L CB -0.483 41.423 42.059 -0.256 0.000 0.904 155 L HN 0.285 nan 8.230 nan 0.000 0.435 156 K N 0.015 120.427 120.400 0.019 0.000 2.116 156 K HA -0.049 4.271 4.320 0.000 0.000 0.203 156 K C 1.613 178.246 176.600 0.054 0.000 1.052 156 K CA 1.057 57.381 56.287 0.063 0.000 0.952 156 K CB -0.015 32.507 32.500 0.037 0.000 0.729 156 K HN 0.293 nan 8.250 nan 0.000 0.446 157 G N 0.362 109.182 108.800 0.034 0.000 3.448 157 G HA2 0.089 4.049 3.960 0.000 0.000 0.261 157 G HA3 0.089 4.049 3.960 0.000 0.000 0.261 157 G C -0.786 174.131 174.900 0.027 0.000 1.173 157 G CA -0.320 44.797 45.100 0.028 0.000 0.835 157 G HN 0.220 nan 8.290 nan 0.000 0.534 158 N N -0.515 118.207 118.700 0.037 0.000 2.525 158 N HA 0.425 5.165 4.740 0.000 0.000 0.270 158 N C -2.809 172.724 175.510 0.039 0.000 1.321 158 N CA -1.316 51.753 53.050 0.032 0.000 0.797 158 N CB 2.595 41.097 38.487 0.026 0.000 1.529 158 N HN -0.244 nan 8.380 nan 0.000 0.491 159 P HA 0.245 nan 4.420 nan 0.000 0.230 159 P C -1.024 176.293 177.300 0.029 0.000 1.791 159 P CA 0.445 63.558 63.100 0.023 0.000 1.020 159 P CB -0.425 31.284 31.700 0.014 0.000 1.977 160 I N 4.400 125.000 120.570 0.051 0.000 2.439 160 I HA 0.300 4.470 4.170 0.000 0.000 0.283 160 I C -2.208 173.958 176.117 0.081 0.000 1.023 160 I CA -2.947 58.393 61.300 0.067 0.000 1.100 160 I CB 2.690 40.741 38.000 0.085 0.000 1.238 160 I HN -0.026 nan 8.210 nan 0.000 0.445 161 P HA 0.184 nan 4.420 nan 0.000 0.271 161 P C -1.286 176.031 177.300 0.027 0.000 1.216 161 P CA 0.293 63.371 63.100 -0.037 0.000 0.776 161 P CB 0.615 32.299 31.700 -0.026 0.000 0.881 162 H N -0.939 118.132 119.070 0.001 0.000 3.068 162 H HA 0.628 5.184 4.556 0.000 0.000 0.342 162 H C -0.292 175.029 175.328 -0.012 0.000 1.284 162 H CA -0.970 55.078 56.048 0.000 0.000 1.181 162 H CB 0.165 29.930 29.762 0.004 0.000 1.898 162 H HN 0.503 nan 8.280 nan 0.000 0.540 163 G N -0.017 108.864 108.800 0.136 0.000 2.531 163 G HA2 0.251 4.212 3.960 0.000 0.000 0.253 163 G HA3 0.251 4.212 3.960 0.000 0.000 0.253 163 G C -0.704 174.289 174.900 0.155 0.000 1.439 163 G CA -0.710 44.428 45.100 0.063 0.000 1.056 163 G HN 0.726 nan 8.290 nan 0.000 0.555 164 D N 0.163 120.581 120.400 0.031 0.000 2.389 164 D HA 0.263 4.903 4.640 0.000 0.000 0.247 164 D C 0.038 176.309 176.300 -0.050 0.000 1.128 164 D CA 0.454 54.456 54.000 0.003 0.000 0.884 164 D CB 1.409 42.171 40.800 -0.063 0.000 1.194 164 D HN -0.094 nan 8.370 nan 0.000 0.441 165 I N 2.436 122.977 120.570 -0.048 0.000 2.418 165 I HA 0.151 4.321 4.170 0.000 0.000 0.287 165 I C 0.115 176.170 176.117 -0.103 0.000 1.008 165 I CA -0.828 60.433 61.300 -0.064 0.000 1.104 165 I CB 1.308 39.294 38.000 -0.024 0.000 1.264 165 I HN -0.052 nan 8.210 nan 0.000 0.438 166 K N 5.978 126.241 120.400 -0.228 0.000 2.159 166 K HA 0.684 5.004 4.320 0.000 0.000 0.266 166 K C -0.378 176.186 176.600 -0.059 0.000 0.975 166 K CA -0.597 55.485 56.287 -0.342 0.000 0.865 166 K CB 2.683 34.554 32.500 -1.049 0.000 1.087 166 K HN 0.492 nan 8.250 nan 0.000 0.446 167 V N -1.773 118.215 119.914 0.124 0.000 2.823 167 V HA 0.964 5.084 4.120 0.000 0.000 0.312 167 V C -0.702 175.399 176.094 0.013 0.000 1.072 167 V CA -1.060 61.291 62.300 0.086 0.000 0.937 167 V CB 1.792 33.570 31.823 -0.076 0.000 1.013 167 V HN 0.809 nan 8.190 nan 0.000 0.430 168 A N 3.108 125.701 122.820 -0.378 0.000 2.515 168 A HA 0.951 5.271 4.320 0.000 0.000 0.298 168 A C -1.496 175.626 177.584 -0.770 0.000 1.059 168 A CA -0.535 51.229 52.037 -0.456 0.000 0.698 168 A CB 1.680 20.469 19.000 -0.350 0.000 1.289 168 A HN 0.993 nan 8.150 nan 0.000 0.404 169 F N 1.252 121.201 119.950 -0.002 0.000 2.553 169 F HA 0.477 5.005 4.527 0.000 0.000 0.335 169 F C 0.712 176.483 175.800 -0.048 0.000 1.148 169 F CA -0.375 57.607 58.000 -0.031 0.000 0.963 169 F CB 2.525 41.479 39.000 -0.077 0.000 1.217 169 F HN 0.597 nan 8.300 nan 0.000 0.441 170 T N 0.313 114.944 114.554 0.129 0.000 2.929 170 T HA 0.415 4.765 4.350 0.000 0.000 0.284 170 T C -2.061 172.664 174.700 0.041 0.000 1.014 170 T CA -2.070 60.072 62.100 0.071 0.000 1.051 170 T CB 2.302 71.232 68.868 0.102 0.000 1.028 170 T HN 0.251 nan 8.240 nan 0.000 0.485 171 P HA 0.058 nan 4.420 nan 0.000 0.211 171 P C 0.119 177.383 177.300 -0.060 0.000 1.191 171 P CA 1.034 64.080 63.100 -0.091 0.000 0.909 171 P CB 0.215 31.804 31.700 -0.186 0.000 0.770 172 D N 0.019 120.385 120.400 -0.057 0.000 3.123 172 D HA 0.030 4.670 4.640 0.000 0.000 0.305 172 D C 1.422 177.655 176.300 -0.113 0.000 1.373 172 D CA -0.185 53.773 54.000 -0.070 0.000 0.889 172 D CB 0.186 40.960 40.800 -0.043 0.000 1.070 172 D HN 0.139 nan 8.370 nan 0.000 0.494 173 E N 1.076 121.161 120.200 -0.191 0.000 2.085 173 E HA -0.205 4.146 4.350 0.000 0.000 0.194 173 E C 1.141 177.573 176.600 -0.279 0.000 0.994 173 E CA 1.123 57.342 56.400 -0.303 0.000 0.801 173 E CB 0.443 29.746 29.700 -0.663 0.000 0.743 173 E HN 0.235 nan 8.360 nan 0.000 0.453 174 E N -0.025 120.004 120.200 -0.285 0.000 2.209 174 E HA -0.093 4.257 4.350 0.000 0.000 0.196 174 E C 1.551 178.089 176.600 -0.103 0.000 0.993 174 E CA 0.564 56.862 56.400 -0.170 0.000 0.819 174 E CB 0.057 29.675 29.700 -0.138 0.000 0.745 174 E HN 0.112 nan 8.360 nan 0.000 0.477 175 V N 0.005 119.866 119.914 -0.089 0.000 3.099 175 V HA 0.213 4.334 4.120 0.000 0.000 0.356 175 V C 1.165 177.233 176.094 -0.044 0.000 1.364 175 V CA 0.511 62.778 62.300 -0.054 0.000 1.229 175 V CB 0.030 31.829 31.823 -0.041 0.000 1.227 175 V HN 0.356 nan 8.190 nan 0.000 0.493 176 G N 1.628 110.392 108.800 -0.060 0.000 2.168 176 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 176 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 176 G C 0.848 175.716 174.900 -0.052 0.000 0.977 176 G CA 0.621 45.691 45.100 -0.051 0.000 0.659 176 G HN 0.496 nan 8.290 nan 0.000 0.533 177 K N 0.597 120.967 120.400 -0.050 0.000 2.358 177 K HA 0.261 4.581 4.320 0.000 0.000 0.197 177 K C 2.331 178.910 176.600 -0.035 0.000 1.025 177 K CA 0.631 56.895 56.287 -0.037 0.000 1.104 177 K CB 0.032 32.531 32.500 -0.001 0.000 0.855 177 K HN 0.392 nan 8.250 nan 0.000 0.531 178 G N 2.044 110.810 108.800 -0.057 0.000 2.505 178 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 178 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 178 G C 1.359 176.257 174.900 -0.003 0.000 1.145 178 G CA 1.330 46.406 45.100 -0.040 0.000 0.761 178 G HN 0.420 nan 8.290 nan 0.000 0.571 179 A N -1.198 121.600 122.820 -0.036 0.000 2.431 179 A HA 0.431 4.751 4.320 0.000 0.000 0.239 179 A C 2.021 179.601 177.584 -0.007 0.000 1.230 179 A CA 0.664 52.690 52.037 -0.017 0.000 0.928 179 A CB 0.043 18.980 19.000 -0.105 0.000 1.006 179 A HN 0.106 nan 8.150 nan 0.000 0.520 180 K N 0.778 121.127 120.400 -0.086 0.000 2.015 180 K HA -0.168 4.153 4.320 0.000 0.000 0.216 180 K C 0.644 177.044 176.600 -0.332 0.000 1.052 180 K CA 1.590 57.727 56.287 -0.251 0.000 0.937 180 K CB -0.399 31.861 32.500 -0.401 0.000 0.719 180 K HN 0.645 nan 8.250 nan 0.000 0.446 181 H N -1.603 117.497 119.070 0.052 0.000 2.537 181 H HA 0.061 4.618 4.556 0.000 0.000 0.295 181 H C -0.438 174.910 175.328 0.033 0.000 1.054 181 H CA -0.502 55.567 56.048 0.035 0.000 1.156 181 H CB -0.723 29.042 29.762 0.005 0.000 1.468 181 H HN -0.013 nan 8.280 nan 0.000 0.551 182 F N 2.836 122.777 119.950 -0.014 0.000 2.502 182 F HA 0.023 4.550 4.527 0.000 0.000 0.371 182 F C 0.840 176.622 175.800 -0.031 0.000 1.083 182 F CA -0.694 57.272 58.000 -0.057 0.000 1.174 182 F CB 0.517 39.446 39.000 -0.118 0.000 1.096 182 F HN -0.049 nan 8.300 nan 0.000 0.545 183 D N 6.352 126.595 120.400 -0.262 0.000 2.551 183 D HA -0.037 4.603 4.640 0.000 0.000 0.223 183 D C 1.535 177.848 176.300 0.022 0.000 1.144 183 D CA 0.150 54.098 54.000 -0.086 0.000 1.025 183 D CB 0.364 41.084 40.800 -0.132 0.000 1.085 183 D HN 0.536 nan 8.370 nan 0.000 0.506 184 V N 2.493 122.578 119.914 0.285 0.000 2.568 184 V HA -0.230 3.890 4.120 0.000 0.000 0.253 184 V C 1.867 178.108 176.094 0.245 0.000 1.072 184 V CA 2.070 64.602 62.300 0.386 0.000 1.084 184 V CB -0.139 31.866 31.823 0.304 0.000 0.676 184 V HN 0.260 nan 8.190 nan 0.000 0.469 185 E N 1.266 121.553 120.200 0.144 0.000 2.051 185 E HA -0.084 4.266 4.350 0.000 0.000 0.192 185 E C 2.170 178.820 176.600 0.084 0.000 0.991 185 E CA 2.136 58.593 56.400 0.096 0.000 0.799 185 E CB -0.822 28.918 29.700 0.066 0.000 0.748 185 E HN 0.719 nan 8.360 nan 0.000 0.449 186 A N -0.123 122.738 122.820 0.068 0.000 1.930 186 A HA -0.112 4.208 4.320 0.000 0.000 0.217 186 A C 2.314 179.960 177.584 0.104 0.000 1.175 186 A CA 1.240 53.307 52.037 0.050 0.000 0.627 186 A CB -1.048 17.956 19.000 0.007 0.000 0.815 186 A HN 0.480 nan 8.150 nan 0.000 0.443 187 F N 0.676 120.592 119.950 -0.057 0.000 2.120 187 F HA -0.006 4.521 4.527 0.000 0.000 0.300 187 F C 1.740 177.532 175.800 -0.014 0.000 1.095 187 F CA 1.313 59.295 58.000 -0.030 0.000 1.249 187 F CB -0.151 38.909 39.000 0.100 0.000 0.995 187 F HN 0.424 nan 8.300 nan 0.000 0.480 188 G N 0.770 109.590 108.800 0.034 0.000 2.273 188 G HA2 -0.139 3.821 3.960 0.000 0.000 0.280 188 G HA3 -0.139 3.821 3.960 0.000 0.000 0.280 188 G C -0.257 174.509 174.900 -0.223 0.000 1.047 188 G CA 0.116 45.163 45.100 -0.087 0.000 0.869 188 G HN 0.848 nan 8.290 nan 0.000 0.502 189 A N -0.802 121.873 122.820 -0.243 0.000 2.304 189 A HA 0.799 5.120 4.320 0.000 0.000 0.323 189 A C 0.937 178.421 177.584 -0.167 0.000 1.195 189 A CA 0.668 52.507 52.037 -0.330 0.000 0.826 189 A CB 1.195 19.896 19.000 -0.498 0.000 1.184 189 A HN 0.584 nan 8.150 nan 0.000 0.496 190 Q N 1.234 120.913 119.800 -0.201 0.000 2.084 190 Q HA 0.000 4.341 4.340 0.000 0.000 0.202 190 Q C 0.160 176.219 176.000 0.098 0.000 0.978 190 Q CA 2.206 57.991 55.803 -0.030 0.000 0.844 190 Q CB -0.032 28.727 28.738 0.036 0.000 0.898 190 Q HN 0.857 nan 8.270 nan 0.000 0.426 191 W N -2.523 118.656 121.300 -0.202 0.000 3.005 191 W HA 0.738 5.398 4.660 0.000 0.000 0.343 191 W C -1.816 174.491 176.519 -0.354 0.000 1.243 191 W CA -0.490 56.681 57.345 -0.289 0.000 1.186 191 W CB 0.312 29.558 29.460 -0.357 0.000 1.453 191 W HN -0.128 nan 8.180 nan 0.000 0.575 192 A N 0.676 123.336 122.820 -0.267 0.000 2.567 192 A HA 0.906 5.226 4.320 0.000 0.000 0.289 192 A C -2.457 174.745 177.584 -0.638 0.000 1.177 192 A CA -1.039 50.727 52.037 -0.451 0.000 0.694 192 A CB 1.293 20.208 19.000 -0.141 0.000 1.292 192 A HN 0.924 nan 8.150 nan 0.000 0.425 193 Y N -0.469 119.716 120.300 -0.191 0.000 2.504 193 Y HA 0.548 5.098 4.550 0.000 0.000 0.344 193 Y C 0.515 176.404 175.900 -0.017 0.000 1.023 193 Y CA -0.344 57.721 58.100 -0.059 0.000 1.020 193 Y CB 2.305 40.767 38.460 0.004 0.000 1.282 193 Y HN 0.740 nan 8.280 nan 0.000 0.454 194 T N -1.188 113.453 114.554 0.145 0.000 2.882 194 T HA 0.538 4.889 4.350 0.000 0.000 0.287 194 T C -0.444 174.330 174.700 0.124 0.000 0.992 194 T CA -0.757 61.400 62.100 0.094 0.000 1.076 194 T CB 1.199 70.089 68.868 0.036 0.000 0.961 194 T HN 0.373 nan 8.240 nan 0.000 0.490 195 V N 2.951 122.921 119.914 0.094 0.000 2.180 195 V HA 0.328 4.448 4.120 0.000 0.000 0.265 195 V C 0.160 176.248 176.094 -0.010 0.000 1.214 195 V CA -0.281 62.034 62.300 0.024 0.000 1.130 195 V CB -0.342 31.487 31.823 0.011 0.000 1.266 195 V HN 1.062 nan 8.190 nan 0.000 0.473 196 D N 1.739 122.142 120.400 0.005 0.000 2.865 196 D HA 0.316 4.956 4.640 0.000 0.000 0.347 196 D C 0.685 176.988 176.300 0.005 0.000 1.498 196 D CA 0.140 54.143 54.000 0.005 0.000 0.787 196 D CB 0.586 41.424 40.800 0.062 0.000 1.190 196 D HN 0.463 nan 8.370 nan 0.000 0.445 197 G N -1.319 107.477 108.800 -0.008 0.000 2.642 197 G HA2 0.599 4.560 3.960 0.000 0.000 0.291 197 G HA3 0.599 4.560 3.960 0.000 0.000 0.291 197 G C 0.651 175.521 174.900 -0.050 0.000 1.345 197 G CA -0.244 44.854 45.100 -0.003 0.000 1.043 197 G HN 0.170 nan 8.290 nan 0.000 0.528 198 G N -0.938 107.816 108.800 -0.077 0.000 3.286 198 G HA2 0.487 4.447 3.960 0.000 0.000 0.173 198 G HA3 0.487 4.447 3.960 0.000 0.000 0.173 198 G C 0.833 175.547 174.900 -0.310 0.000 1.704 198 G CA 0.227 45.187 45.100 -0.234 0.000 1.041 198 G HN 0.962 nan 8.290 nan 0.000 0.561 199 G N -1.322 107.164 108.800 -0.524 0.000 2.664 199 G HA2 0.352 4.312 3.960 0.000 0.000 0.242 199 G HA3 0.352 4.312 3.960 0.000 0.000 0.242 199 G C 0.126 174.846 174.900 -0.300 0.000 1.225 199 G CA -0.296 44.506 45.100 -0.496 0.000 0.849 199 G HN 0.545 nan 8.290 nan 0.000 0.581 200 V N 1.349 121.037 119.914 -0.378 0.000 2.584 200 V HA 0.340 4.460 4.120 0.000 0.000 0.303 200 V C 1.694 177.305 176.094 -0.805 0.000 1.035 200 V CA 2.194 63.937 62.300 -0.929 0.000 1.172 200 V CB 0.251 31.782 31.823 -0.486 0.000 0.896 200 V HN 1.842 nan 8.190 nan 0.000 0.486 201 G N 4.241 112.324 108.800 -1.195 0.000 2.284 201 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 201 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 201 G C 0.069 174.894 174.900 -0.126 0.000 1.009 201 G CA -0.014 44.824 45.100 -0.435 0.000 0.625 201 G HN 0.664 nan 8.290 nan 0.000 0.501 202 E N 0.497 120.656 120.200 -0.068 0.000 2.465 202 E HA 0.562 4.912 4.350 0.000 0.000 0.260 202 E C 0.064 176.786 176.600 0.204 0.000 0.980 202 E CA 0.439 56.889 56.400 0.084 0.000 0.927 202 E CB 0.722 30.467 29.700 0.075 0.000 0.934 202 E HN 0.448 nan 8.360 nan 0.000 0.459 203 L N 3.172 124.488 121.223 0.155 0.000 2.516 203 L HA 0.373 4.713 4.340 0.000 0.000 0.267 203 L C -1.200 175.785 176.870 0.191 0.000 0.957 203 L CA -0.434 54.520 54.840 0.189 0.000 0.860 203 L CB 1.421 43.591 42.059 0.184 0.000 1.265 203 L HN 0.572 nan 8.230 nan 0.000 0.403 204 E N 4.373 124.684 120.200 0.186 0.000 2.248 204 E HA 0.365 4.716 4.350 0.000 0.000 0.267 204 E C -0.801 175.931 176.600 0.220 0.000 0.877 204 E CA -0.411 56.069 56.400 0.134 0.000 0.759 204 E CB 1.978 31.696 29.700 0.031 0.000 1.182 204 E HN 0.531 nan 8.360 nan 0.000 0.418 205 F N -0.583 119.376 119.950 0.016 0.000 2.936 205 F HA 0.447 4.974 4.527 0.000 0.000 0.334 205 F C -0.384 175.435 175.800 0.031 0.000 1.170 205 F CA -0.488 57.522 58.000 0.016 0.000 1.104 205 F CB 0.577 39.579 39.000 0.005 0.000 1.216 205 F HN 0.185 nan 8.300 nan 0.000 0.518 206 E N 2.840 122.758 120.200 -0.469 0.000 2.246 206 E HA 0.351 4.701 4.350 0.000 0.000 0.266 206 E C -1.032 175.541 176.600 -0.045 0.000 0.880 206 E CA -0.883 55.335 56.400 -0.303 0.000 0.762 206 E CB 1.898 31.295 29.700 -0.505 0.000 1.180 206 E HN 0.402 nan 8.360 nan 0.000 0.416 207 N N 2.729 121.516 118.700 0.145 0.000 2.455 207 N HA 0.331 5.072 4.740 0.000 0.000 0.278 207 N C -0.667 174.970 175.510 0.212 0.000 1.291 207 N CA -0.704 52.451 53.050 0.174 0.000 0.780 207 N CB 1.008 39.540 38.487 0.074 0.000 1.520 207 N HN 0.244 nan 8.380 nan 0.000 0.486 208 F N 0.262 120.142 119.950 -0.115 0.000 2.589 208 F HA 0.036 4.563 4.527 0.000 0.000 0.352 208 F C 1.260 176.926 175.800 -0.223 0.000 1.168 208 F CA -0.211 57.540 58.000 -0.415 0.000 1.353 208 F CB 0.505 39.258 39.000 -0.411 0.000 1.116 208 F HN 0.228 nan 8.300 nan 0.000 0.608 209 N N 1.447 119.985 118.700 -0.270 0.000 2.438 209 N HA 0.515 5.255 4.740 0.000 0.000 0.282 209 N C -0.979 174.030 175.510 -0.835 0.000 1.037 209 N CA -0.211 52.418 53.050 -0.702 0.000 0.942 209 N CB 1.801 39.484 38.487 -1.339 0.000 1.136 209 N HN 0.568 nan 8.380 nan 0.000 0.481 210 A N 1.010 123.300 122.820 -0.883 0.000 2.386 210 A HA 0.882 5.202 4.320 0.000 0.000 0.311 210 A C -1.086 176.374 177.584 -0.206 0.000 1.068 210 A CA -0.585 51.063 52.037 -0.648 0.000 0.743 210 A CB 1.545 19.715 19.000 -1.383 0.000 1.258 210 A HN 0.664 nan 8.150 nan 0.000 0.429 211 A N 0.752 123.550 122.820 -0.037 0.000 2.594 211 A HA 0.841 5.161 4.320 0.000 0.000 0.295 211 A C -0.277 177.281 177.584 -0.045 0.000 1.071 211 A CA 0.103 52.127 52.037 -0.021 0.000 0.685 211 A CB 1.214 20.195 19.000 -0.033 0.000 1.285 211 A HN 2.095 nan 8.150 nan 0.000 0.405 212 S N -0.042 115.648 115.700 -0.017 0.000 2.537 212 S HA 0.771 5.242 4.470 0.000 0.000 0.301 212 S C -0.831 173.791 174.600 0.037 0.000 1.092 212 S CA -0.664 57.557 58.200 0.036 0.000 1.048 212 S CB 1.561 64.792 63.200 0.051 0.000 1.053 212 S HN 1.175 nan 8.310 nan 0.000 0.501 213 V N 3.304 123.271 119.914 0.088 0.000 2.380 213 V HA 0.438 4.558 4.120 0.000 0.000 0.286 213 V C -0.880 175.282 176.094 0.112 0.000 1.015 213 V CA -0.808 61.537 62.300 0.075 0.000 0.834 213 V CB 1.124 32.983 31.823 0.061 0.000 1.009 213 V HN 0.904 nan 8.190 nan 0.000 0.428 214 N N 5.170 123.906 118.700 0.059 0.000 2.430 214 N HA 0.655 5.395 4.740 0.000 0.000 0.292 214 N C -0.842 174.659 175.510 -0.015 0.000 1.051 214 N CA -0.311 52.743 53.050 0.006 0.000 0.917 214 N CB 2.746 41.247 38.487 0.023 0.000 1.164 214 N HN 0.508 nan 8.380 nan 0.000 0.484 215 I N 1.333 121.866 120.570 -0.061 0.000 2.436 215 I HA 0.257 4.427 4.170 0.000 0.000 0.289 215 I C -0.181 175.883 176.117 -0.088 0.000 1.010 215 I CA -0.790 60.487 61.300 -0.039 0.000 1.098 215 I CB 1.748 39.755 38.000 0.012 0.000 1.266 215 I HN 0.060 nan 8.210 nan 0.000 0.434 216 K N 6.807 127.172 120.400 -0.058 0.000 2.307 216 K HA 0.641 4.961 4.320 0.000 0.000 0.263 216 K C -1.152 175.368 176.600 -0.133 0.000 0.973 216 K CA -0.241 55.998 56.287 -0.081 0.000 0.846 216 K CB 0.995 33.477 32.500 -0.029 0.000 1.100 216 K HN 0.462 nan 8.250 nan 0.000 0.438 217 I N 3.837 124.308 120.570 -0.165 0.000 2.406 217 I HA 0.354 4.524 4.170 0.000 0.000 0.290 217 I C -0.668 175.280 176.117 -0.281 0.000 0.999 217 I CA -1.309 59.862 61.300 -0.214 0.000 1.124 217 I CB 1.952 39.873 38.000 -0.132 0.000 1.289 217 I HN 0.100 nan 8.210 nan 0.000 0.441 218 V N 5.794 125.433 119.914 -0.457 0.000 2.357 218 V HA 0.596 4.716 4.120 0.000 0.000 0.284 218 V C 0.628 176.573 176.094 -0.249 0.000 1.018 218 V CA -0.145 61.908 62.300 -0.411 0.000 0.841 218 V CB 1.245 32.640 31.823 -0.712 0.000 0.991 218 V HN 0.964 nan 8.190 nan 0.000 0.437 219 G N 3.678 112.393 108.800 -0.141 0.000 2.890 219 G HA2 0.451 4.411 3.960 0.000 0.000 0.189 219 G HA3 0.451 4.411 3.960 0.000 0.000 0.189 219 G C -0.763 174.107 174.900 -0.050 0.000 1.342 219 G CA -0.582 44.468 45.100 -0.084 0.000 1.026 219 G HN 0.611 nan 8.290 nan 0.000 0.579 220 N N -0.488 118.193 118.700 -0.032 0.000 2.571 220 N HA 0.220 4.960 4.740 0.000 0.000 0.286 220 N C -1.324 174.177 175.510 -0.015 0.000 1.138 220 N CA -0.554 52.486 53.050 -0.016 0.000 0.859 220 N CB 1.325 39.809 38.487 -0.005 0.000 1.414 220 N HN 0.360 nan 8.380 nan 0.000 0.529 221 N N 1.885 120.577 118.700 -0.014 0.000 2.508 221 N HA 0.705 5.445 4.740 0.000 0.000 0.285 221 N C -1.342 174.167 175.510 -0.001 0.000 1.144 221 N CA -0.192 52.850 53.050 -0.013 0.000 0.978 221 N CB 1.205 39.682 38.487 -0.017 0.000 1.180 221 N HN 0.238 nan 8.380 nan 0.000 0.484 222 V N 0.806 120.720 119.914 0.000 0.000 3.278 222 V HA 0.108 4.228 4.120 0.000 0.000 0.288 222 V C -0.800 175.311 176.094 0.029 0.000 1.514 222 V CA -0.985 61.331 62.300 0.027 0.000 1.051 222 V CB 1.638 33.478 31.823 0.029 0.000 1.163 222 V HN 0.844 nan 8.190 nan 0.000 0.458 223 H N 5.312 124.380 119.070 -0.003 0.000 3.001 223 H HA 0.086 4.642 4.556 0.000 0.000 0.334 223 H C -1.638 173.688 175.328 -0.004 0.000 1.034 223 H CA -0.216 55.830 56.048 -0.003 0.000 1.420 223 H CB 1.903 31.664 29.762 -0.003 0.000 1.405 223 H HN 0.376 nan 8.280 nan 0.000 0.593 224 P HA -0.122 nan 4.420 nan 0.000 0.216 224 P C 1.433 178.690 177.300 -0.073 0.000 1.150 224 P CA 1.627 64.571 63.100 -0.260 0.000 0.837 224 P CB -0.244 31.278 31.700 -0.297 0.000 0.786 225 G N -0.681 108.159 108.800 0.067 0.000 2.462 225 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 225 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 225 G C 0.647 175.641 174.900 0.156 0.000 1.121 225 G CA 1.018 46.249 45.100 0.219 0.000 0.758 225 G HN 0.311 nan 8.290 nan 0.000 0.559 226 T N 0.157 114.818 114.554 0.179 0.000 3.630 226 T HA 0.566 4.917 4.350 0.000 0.000 0.238 226 T C 0.895 175.633 174.700 0.064 0.000 1.195 226 T CA 0.156 62.312 62.100 0.093 0.000 1.433 226 T CB 1.112 70.025 68.868 0.076 0.000 0.940 226 T HN 0.240 nan 8.240 nan 0.000 0.641 227 A N 0.813 123.657 122.820 0.040 0.000 2.343 227 A HA 0.297 4.617 4.320 0.000 0.000 0.223 227 A C 1.145 178.736 177.584 0.012 0.000 1.214 227 A CA -0.129 51.920 52.037 0.019 0.000 0.900 227 A CB 0.127 19.126 19.000 -0.001 0.000 0.942 227 A HN 0.228 nan 8.150 nan 0.000 0.507 228 K N 0.890 121.298 120.400 0.013 0.000 2.477 228 K HA 0.005 4.325 4.320 0.000 0.000 0.275 228 K C 1.253 177.857 176.600 0.007 0.000 1.054 228 K CA 1.099 57.391 56.287 0.009 0.000 1.135 228 K CB -0.303 32.204 32.500 0.010 0.000 0.854 228 K HN 0.855 nan 8.250 nan 0.000 0.484 229 G N 2.019 110.822 108.800 0.004 0.000 2.244 229 G HA2 -0.271 3.689 3.960 0.000 0.000 0.274 229 G HA3 -0.271 3.689 3.960 0.000 0.000 0.274 229 G C 0.228 175.131 174.900 0.005 0.000 1.002 229 G CA 0.759 45.861 45.100 0.004 0.000 0.740 229 G HN 0.427 nan 8.290 nan 0.000 0.516 233 N N 2.886 121.569 118.700 -0.028 0.000 2.399 233 N HA 0.333 5.073 4.740 0.000 0.000 0.259 233 N C 1.141 176.628 175.510 -0.039 0.000 1.160 233 N CA 0.633 53.664 53.050 -0.033 0.000 0.946 233 N CB 2.038 40.507 38.487 -0.029 0.000 1.156 233 N HN 0.823 nan 8.380 nan 0.000 0.489 234 A N 4.599 127.390 122.820 -0.049 0.000 1.972 234 A HA -0.096 4.224 4.320 0.000 0.000 0.219 234 A C 2.113 179.667 177.584 -0.050 0.000 1.169 234 A CA 0.991 52.992 52.037 -0.060 0.000 0.635 234 A CB -0.262 18.691 19.000 -0.078 0.000 0.810 234 A HN 0.741 nan 8.150 nan 0.000 0.446 235 L N -0.810 120.387 121.223 -0.043 0.000 2.156 235 L HA -0.088 4.252 4.340 0.000 0.000 0.208 235 L C 2.672 179.526 176.870 -0.026 0.000 1.095 235 L CA 1.145 55.962 54.840 -0.037 0.000 0.770 235 L CB -0.255 41.782 42.059 -0.035 0.000 0.914 235 L HN 0.269 nan 8.230 nan 0.000 0.439 236 S N -0.124 115.562 115.700 -0.024 0.000 2.423 236 S HA -0.036 4.434 4.470 0.000 0.000 0.231 236 S C 1.921 176.513 174.600 -0.013 0.000 1.014 236 S CA 0.951 59.141 58.200 -0.016 0.000 0.965 236 S CB -0.100 63.090 63.200 -0.017 0.000 0.785 236 S HN 0.299 nan 8.310 nan 0.000 0.495 237 L N 0.751 121.962 121.223 -0.020 0.000 2.095 237 L HA 0.014 4.354 4.340 0.000 0.000 0.204 237 L C 2.783 179.650 176.870 -0.004 0.000 1.080 237 L CA 0.943 55.773 54.840 -0.017 0.000 0.759 237 L CB -0.727 41.314 42.059 -0.030 0.000 0.914 237 L HN 0.286 nan 8.230 nan 0.000 0.439 238 A N 0.580 123.395 122.820 -0.009 0.000 1.865 238 A HA -0.231 4.089 4.320 0.000 0.000 0.217 238 A C 2.547 180.157 177.584 0.044 0.000 1.191 238 A CA 2.010 54.052 52.037 0.008 0.000 0.623 238 A CB -0.837 18.148 19.000 -0.025 0.000 0.826 238 A HN 0.385 nan 8.150 nan 0.000 0.444 239 A N -0.456 122.381 122.820 0.029 0.000 1.940 239 A HA -0.186 4.135 4.320 0.000 0.000 0.219 239 A C 2.238 179.861 177.584 0.065 0.000 1.176 239 A CA 1.541 53.612 52.037 0.057 0.000 0.631 239 A CB -0.492 18.526 19.000 0.030 0.000 0.814 239 A HN 0.552 nan 8.150 nan 0.000 0.446 240 R N -0.674 119.845 120.500 0.032 0.000 2.115 240 R HA -0.003 4.337 4.340 0.000 0.000 0.230 240 R C 1.937 178.246 176.300 0.014 0.000 1.111 240 R CA 1.352 57.461 56.100 0.015 0.000 0.976 240 R CB -0.446 29.853 30.300 -0.001 0.000 0.870 240 R HN 0.591 nan 8.270 nan 0.000 0.445 241 I N -0.538 120.053 120.570 0.036 0.000 2.202 241 I HA -0.252 3.918 4.170 0.000 0.000 0.242 241 I C 2.395 178.551 176.117 0.066 0.000 1.091 241 I CA 1.317 62.633 61.300 0.027 0.000 1.368 241 I CB -0.351 37.681 38.000 0.053 0.000 1.058 241 I HN 0.153 nan 8.210 nan 0.000 0.410 242 H N 1.159 120.263 119.070 0.056 0.000 2.457 242 H HA -0.024 4.532 4.556 0.000 0.000 0.294 242 H C 2.072 177.416 175.328 0.026 0.000 1.064 242 H CA 1.186 57.295 56.048 0.103 0.000 1.330 242 H CB 0.094 29.923 29.762 0.111 0.000 1.395 242 H HN 0.296 nan 8.280 nan 0.000 0.541 243 A N 0.409 123.223 122.820 -0.010 0.000 1.969 243 A HA -0.098 4.223 4.320 0.000 0.000 0.218 243 A C 2.000 179.515 177.584 -0.115 0.000 1.169 243 A CA 1.532 53.526 52.037 -0.071 0.000 0.635 243 A CB -0.072 18.915 19.000 -0.021 0.000 0.810 243 A HN 0.394 nan 8.150 nan 0.000 0.445 244 E N -0.256 119.874 120.200 -0.115 0.000 2.481 244 E HA 0.095 4.445 4.350 0.000 0.000 0.195 244 E C -0.062 176.408 176.600 -0.217 0.000 1.047 244 E CA 0.090 56.406 56.400 -0.140 0.000 0.867 244 E CB -0.069 29.558 29.700 -0.122 0.000 0.858 244 E HN 0.309 nan 8.360 nan 0.000 0.513 245 V N 3.456 123.206 119.914 -0.273 0.000 2.461 245 V HA 0.122 4.242 4.120 0.000 0.000 0.275 245 V C -2.182 173.754 176.094 -0.263 0.000 1.047 245 V CA -1.695 60.382 62.300 -0.372 0.000 0.955 245 V CB 0.838 32.461 31.823 -0.333 0.000 0.988 245 V HN -0.044 nan 8.190 nan 0.000 0.471 246 P HA 0.017 nan 4.420 nan 0.000 0.250 246 P C 0.622 177.936 177.300 0.023 0.000 1.161 246 P CA 0.250 63.322 63.100 -0.048 0.000 0.863 246 P CB 0.390 32.118 31.700 0.047 0.000 0.827 247 A N 4.000 126.813 122.820 -0.012 0.000 2.172 247 A HA -0.164 4.156 4.320 0.000 0.000 0.216 247 A C 1.718 179.337 177.584 0.059 0.000 1.154 247 A CA 1.461 53.508 52.037 0.017 0.000 0.701 247 A CB -0.520 18.476 19.000 -0.007 0.000 0.789 247 A HN 0.535 nan 8.150 nan 0.000 0.465 248 D N -0.286 120.156 120.400 0.070 0.000 2.327 248 D HA -0.060 4.580 4.640 0.000 0.000 0.205 248 D C 0.434 176.808 176.300 0.124 0.000 0.989 248 D CA 0.431 54.481 54.000 0.083 0.000 0.873 248 D CB -0.407 40.434 40.800 0.070 0.000 0.955 248 D HN 0.518 nan 8.370 nan 0.000 0.515 249 E N 0.701 121.004 120.200 0.172 0.000 2.464 249 E HA 0.528 4.879 4.350 0.000 0.000 0.260 249 E C -0.546 176.238 176.600 0.307 0.000 1.318 249 E CA -0.376 56.175 56.400 0.251 0.000 1.571 249 E CB 0.863 30.758 29.700 0.325 0.000 1.525 249 E HN 0.267 nan 8.360 nan 0.000 0.449 250 A N 0.946 123.881 122.820 0.192 0.000 2.469 250 A HA 0.536 4.857 4.320 0.000 0.000 0.299 250 A C -2.211 175.291 177.584 -0.137 0.000 1.098 250 A CA -1.602 50.495 52.037 0.101 0.000 0.737 250 A CB 1.312 20.384 19.000 0.120 0.000 1.312 250 A HN -0.041 nan 8.150 nan 0.000 0.414 251 P HA -0.195 nan 4.420 nan 0.000 0.217 251 P C 0.585 177.748 177.300 -0.228 0.000 1.151 251 P CA 1.822 64.538 63.100 -0.640 0.000 0.849 251 P CB 0.201 31.416 31.700 -0.808 0.000 0.787 252 E N -1.561 118.572 120.200 -0.112 0.000 2.409 252 E HA -0.073 4.277 4.350 0.000 0.000 0.198 252 E C 1.131 177.731 176.600 -0.001 0.000 1.024 252 E CA 1.423 57.803 56.400 -0.034 0.000 0.861 252 E CB -0.920 28.783 29.700 0.005 0.000 0.788 252 E HN 0.380 nan 8.360 nan 0.000 0.521 253 T N -2.880 111.679 114.554 0.009 0.000 3.337 253 T HA 0.194 4.544 4.350 0.000 0.000 0.299 253 T C 0.216 174.965 174.700 0.081 0.000 0.998 253 T CA -0.279 61.849 62.100 0.047 0.000 0.948 253 T CB -0.106 68.796 68.868 0.057 0.000 1.170 253 T HN 0.065 nan 8.240 nan 0.000 0.508 254 T N -1.593 113.016 114.554 0.091 0.000 2.916 254 T HA 0.845 5.195 4.350 0.000 0.000 0.292 254 T C -1.027 173.772 174.700 0.165 0.000 1.064 254 T CA -0.669 61.533 62.100 0.169 0.000 1.011 254 T CB 3.108 72.149 68.868 0.288 0.000 1.152 254 T HN 0.270 nan 8.240 nan 0.000 0.510 255 E N -1.247 119.069 120.200 0.193 0.000 2.447 255 E HA 0.506 4.856 4.350 0.000 0.000 0.279 255 E C 0.839 177.537 176.600 0.163 0.000 1.053 255 E CA -0.334 56.156 56.400 0.150 0.000 0.840 255 E CB 1.516 31.276 29.700 0.100 0.000 1.409 255 E HN 1.076 nan 8.360 nan 0.000 0.461 256 G N 0.637 109.480 108.800 0.072 0.000 2.699 256 G HA2 -0.383 3.577 3.960 0.000 0.000 0.351 256 G HA3 -0.383 3.577 3.960 0.000 0.000 0.351 256 G C 0.551 175.400 174.900 -0.085 0.000 1.191 256 G CA 1.483 46.555 45.100 -0.047 0.000 0.953 256 G HN 0.592 nan 8.290 nan 0.000 0.557 257 Y N 3.443 123.769 120.300 0.044 0.000 2.468 257 Y HA 0.327 4.877 4.550 0.000 0.000 0.268 257 Y C 1.271 177.406 175.900 0.392 0.000 1.177 257 Y CA 0.606 58.750 58.100 0.073 0.000 1.265 257 Y CB 0.326 38.731 38.460 -0.091 0.000 1.103 257 Y HN 0.498 nan 8.280 nan 0.000 0.522 258 E N 0.211 120.700 120.200 0.481 0.000 2.194 258 E HA 0.409 4.759 4.350 0.000 0.000 0.284 258 E C 0.602 177.452 176.600 0.416 0.000 1.035 258 E CA -0.507 56.130 56.400 0.396 0.000 0.836 258 E CB 1.425 31.295 29.700 0.284 0.000 1.070 258 E HN 0.223 nan 8.360 nan 0.000 0.401 259 G N 2.904 111.849 108.800 0.241 0.000 2.583 259 G HA2 0.424 4.385 3.960 0.000 0.000 0.275 259 G HA3 0.424 4.385 3.960 0.000 0.000 0.275 259 G C -0.435 174.443 174.900 -0.036 0.000 1.342 259 G CA -0.360 44.689 45.100 -0.085 0.000 1.030 259 G HN 0.686 nan 8.290 nan 0.000 0.520 260 F N -3.886 115.886 119.950 -0.296 0.000 2.842 260 F HA 0.583 5.110 4.527 0.001 0.000 0.319 260 F C -2.190 173.390 175.800 -0.367 0.000 1.159 260 F CA -1.903 55.958 58.000 -0.232 0.000 0.902 260 F CB 1.087 40.071 39.000 -0.027 0.000 1.311 260 F HN 0.430 nan 8.300 nan 0.000 0.453 261 Y N 0.262 120.828 120.300 0.443 0.000 2.429 261 Y HA 0.649 5.199 4.550 0.000 0.000 0.342 261 Y C -0.648 175.568 175.900 0.527 0.000 1.004 261 Y CA -0.848 57.468 58.100 0.360 0.000 1.075 261 Y CB 1.722 40.291 38.460 0.182 0.000 1.214 261 Y HN 0.845 nan 8.280 nan 0.000 0.455 262 H N 2.194 121.601 119.070 0.563 0.000 2.856 262 H HA 0.407 4.963 4.556 0.000 0.000 0.355 262 H C -1.968 173.524 175.328 0.273 0.000 1.079 262 H CA -0.787 55.477 56.048 0.360 0.000 1.240 262 H CB 1.281 31.179 29.762 0.227 0.000 1.701 262 H HN 0.769 nan 8.280 nan 0.000 0.527 263 L N 5.139 126.090 121.223 -0.453 0.000 2.282 263 L HA 0.414 4.755 4.340 0.000 0.000 0.287 263 L C 0.632 177.001 176.870 -0.834 0.000 1.075 263 L CA 0.107 54.476 54.840 -0.785 0.000 0.839 263 L CB 0.553 42.127 42.059 -0.809 0.000 1.219 263 L HN 0.989 nan 8.230 nan 0.000 0.434 264 A N 3.673 126.178 122.820 -0.525 0.000 1.872 264 A HA 0.038 4.358 4.320 0.000 0.000 0.214 264 A C 0.932 178.409 177.584 -0.178 0.000 1.187 264 A CA 1.294 53.179 52.037 -0.252 0.000 0.614 264 A CB 0.012 19.005 19.000 -0.012 0.000 0.826 264 A HN 0.748 nan 8.150 nan 0.000 0.442 268 G N 0.808 109.586 108.800 -0.037 0.000 2.451 268 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 268 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 268 G C -1.125 173.753 174.900 -0.036 0.000 1.427 268 G CA -0.163 44.913 45.100 -0.041 0.000 0.792 268 G HN 0.653 nan 8.290 nan 0.000 0.498 269 T N -3.063 111.468 114.554 -0.038 0.000 2.742 269 T HA 0.579 4.929 4.350 0.000 0.000 0.282 269 T C 1.181 175.857 174.700 -0.040 0.000 1.025 269 T CA 0.147 62.226 62.100 -0.035 0.000 1.020 269 T CB 1.216 70.066 68.868 -0.029 0.000 1.317 269 T HN 0.790 nan 8.240 nan 0.000 0.538 270 V N 1.958 121.849 119.914 -0.038 0.000 2.392 270 V HA -0.167 3.954 4.120 0.000 0.000 0.249 270 V C 2.563 178.631 176.094 -0.043 0.000 1.059 270 V CA 2.412 64.689 62.300 -0.040 0.000 1.051 270 V CB -0.981 30.819 31.823 -0.038 0.000 0.658 270 V HN 1.008 nan 8.190 nan 0.000 0.455 271 D N -0.471 119.905 120.400 -0.040 0.000 2.194 271 D HA -0.080 4.560 4.640 0.000 0.000 0.204 271 D C 1.155 177.418 176.300 -0.062 0.000 0.964 271 D CA 0.595 54.569 54.000 -0.043 0.000 0.846 271 D CB 0.373 41.156 40.800 -0.029 0.000 0.962 271 D HN 0.379 nan 8.370 nan 0.000 0.490 272 R N -0.602 119.861 120.500 -0.062 0.000 2.680 272 R HA 0.674 5.014 4.340 0.000 0.000 0.269 272 R C -1.578 174.680 176.300 -0.071 0.000 1.026 272 R CA -0.611 55.441 56.100 -0.079 0.000 0.889 272 R CB 2.652 32.912 30.300 -0.067 0.000 1.241 272 R HN 0.133 nan 8.270 nan 0.000 0.463 273 A N 1.343 124.112 122.820 -0.086 0.000 2.587 273 A HA 0.644 4.964 4.320 0.000 0.000 0.293 273 A C -1.351 176.176 177.584 -0.095 0.000 1.087 273 A CA -0.717 51.274 52.037 -0.078 0.000 0.692 273 A CB 1.980 20.936 19.000 -0.074 0.000 1.291 273 A HN 0.812 nan 8.150 nan 0.000 0.407 277 Y N 2.605 122.941 120.300 0.060 0.000 2.457 277 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 277 Y C 1.002 176.961 175.900 0.099 0.000 1.119 277 Y CA -0.836 57.305 58.100 0.069 0.000 1.143 277 Y CB 1.785 40.286 38.460 0.069 0.000 1.230 277 Y HN 0.489 nan 8.280 nan 0.000 0.469 278 I N 0.565 121.340 120.570 0.341 0.000 2.785 278 I HA 0.689 4.859 4.170 0.000 0.000 0.302 278 I C -1.409 174.824 176.117 0.193 0.000 1.069 278 I CA -0.965 60.472 61.300 0.227 0.000 1.045 278 I CB 2.507 40.646 38.000 0.231 0.000 1.236 278 I HN 0.442 nan 8.210 nan 0.000 0.429 279 I N 4.439 124.993 120.570 -0.026 0.000 2.447 279 I HA 0.488 4.658 4.170 0.000 0.000 0.287 279 I C -0.687 175.165 176.117 -0.442 0.000 1.023 279 I CA -0.628 60.531 61.300 -0.235 0.000 1.083 279 I CB 1.539 39.383 38.000 -0.260 0.000 1.245 279 I HN 0.541 nan 8.210 nan 0.000 0.434 280 R N 4.756 124.686 120.500 -0.951 0.000 2.534 280 R HA 0.548 4.888 4.340 0.000 0.000 0.301 280 R C -1.320 174.147 176.300 -1.387 0.000 0.961 280 R CA -0.714 54.452 56.100 -1.556 0.000 0.871 280 R CB 2.338 30.883 30.300 -2.925 0.000 1.170 280 R HN 0.588 nan 8.270 nan 0.000 0.446 281 D N 2.437 122.274 120.400 -0.938 0.000 2.871 281 D HA 0.104 4.744 4.640 0.000 0.000 0.209 281 D C 0.180 176.411 176.300 -0.116 0.000 1.292 281 D CA -0.335 53.432 54.000 -0.388 0.000 0.869 281 D CB 1.092 41.831 40.800 -0.101 0.000 1.663 281 D HN 0.252 nan 8.370 nan 0.000 0.557 282 F N 0.837 120.960 119.950 0.289 0.000 2.216 282 F HA -0.063 4.464 4.527 0.000 0.000 0.300 282 F C 1.600 177.472 175.800 0.120 0.000 1.085 282 F CA 0.693 58.832 58.000 0.232 0.000 1.326 282 F CB 0.191 39.357 39.000 0.276 0.000 1.027 282 F HN 0.235 nan 8.300 nan 0.000 0.497 283 D N 0.113 120.667 120.400 0.257 0.000 2.249 283 D HA 0.061 4.701 4.640 0.000 0.000 0.246 283 D C 1.177 177.549 176.300 0.119 0.000 1.114 283 D CA -0.211 53.887 54.000 0.163 0.000 0.854 283 D CB 1.283 42.168 40.800 0.142 0.000 1.132 283 D HN -0.088 nan 8.370 nan 0.000 0.461 284 R N 3.829 124.380 120.500 0.086 0.000 2.120 284 R HA -0.104 4.237 4.340 0.000 0.000 0.234 284 R C 1.750 178.141 176.300 0.151 0.000 1.123 284 R CA 1.559 57.711 56.100 0.086 0.000 0.975 284 R CB 0.043 30.361 30.300 0.030 0.000 0.866 284 R HN 0.428 nan 8.270 nan 0.000 0.446 285 K N -0.297 120.165 120.400 0.102 0.000 2.001 285 K HA -0.098 4.223 4.320 0.000 0.000 0.208 285 K C 1.851 178.503 176.600 0.088 0.000 1.048 285 K CA 1.371 57.707 56.287 0.082 0.000 0.932 285 K CB -0.030 32.502 32.500 0.054 0.000 0.715 285 K HN 0.181 nan 8.250 nan 0.000 0.437 286 Q N -0.155 119.700 119.800 0.091 0.000 2.439 286 Q HA -0.130 4.210 4.340 0.000 0.000 0.211 286 Q C 1.677 177.718 176.000 0.067 0.000 0.978 286 Q CA 0.972 56.816 55.803 0.068 0.000 0.897 286 Q CB -0.221 28.558 28.738 0.069 0.000 0.956 286 Q HN 0.372 nan 8.270 nan 0.000 0.483 287 F N 1.567 121.476 119.950 -0.067 0.000 2.219 287 F HA -0.066 4.461 4.527 0.000 0.000 0.294 287 F C 1.925 177.677 175.800 -0.081 0.000 1.086 287 F CA 0.769 58.701 58.000 -0.113 0.000 1.330 287 F CB 0.430 39.377 39.000 -0.088 0.000 1.047 287 F HN -0.074 nan 8.300 nan 0.000 0.495 288 E N 1.014 121.214 120.200 0.000 0.000 2.047 288 E HA -0.163 4.187 4.350 0.000 0.000 0.191 288 E C 2.418 178.957 176.600 -0.102 0.000 0.987 288 E CA 1.164 57.509 56.400 -0.093 0.000 0.799 288 E CB -0.980 28.726 29.700 0.010 0.000 0.752 288 E HN 0.483 nan 8.360 nan 0.000 0.449 289 A N 1.584 124.380 122.820 -0.040 0.000 1.917 289 A HA -0.235 4.085 4.320 0.000 0.000 0.219 289 A C 2.189 179.757 177.584 -0.026 0.000 1.182 289 A CA 1.733 53.758 52.037 -0.020 0.000 0.633 289 A CB -0.514 18.493 19.000 0.012 0.000 0.819 289 A HN 0.128 nan 8.150 nan 0.000 0.448 290 R N -0.492 119.960 120.500 -0.079 0.000 2.115 290 R HA -0.081 4.259 4.340 0.000 0.000 0.230 290 R C 2.158 178.430 176.300 -0.047 0.000 1.111 290 R CA 1.463 57.533 56.100 -0.050 0.000 0.976 290 R CB -0.203 29.915 30.300 -0.304 0.000 0.870 290 R HN 0.559 nan 8.270 nan 0.000 0.445 291 K N 0.129 120.408 120.400 -0.201 0.000 1.984 291 K HA -0.061 4.259 4.320 0.000 0.000 0.209 291 K C 2.111 178.650 176.600 -0.102 0.000 1.046 291 K CA 0.865 57.037 56.287 -0.191 0.000 0.934 291 K CB -0.075 32.271 32.500 -0.257 0.000 0.717 291 K HN 0.019 nan 8.250 nan 0.000 0.438 292 R N 1.856 122.305 120.500 -0.084 0.000 2.133 292 R HA -0.099 4.242 4.340 0.000 0.000 0.245 292 R C 1.374 177.643 176.300 -0.051 0.000 1.137 292 R CA 1.087 57.153 56.100 -0.056 0.000 0.947 292 R CB -0.803 29.473 30.300 -0.039 0.000 0.865 292 R HN 0.142 nan 8.270 nan 0.000 0.437 297 I N 2.146 122.655 120.570 -0.102 0.000 2.208 297 I HA -0.288 3.882 4.170 0.000 0.000 0.245 297 I C 2.565 178.632 176.117 -0.082 0.000 1.097 297 I CA 1.621 62.855 61.300 -0.110 0.000 1.363 297 I CB -0.241 37.657 38.000 -0.170 0.000 1.051 297 I HN 0.205 nan 8.210 nan 0.000 0.413 298 A N 0.673 123.445 122.820 -0.080 0.000 1.865 298 A HA -0.254 4.066 4.320 0.000 0.000 0.217 298 A C 2.351 179.915 177.584 -0.034 0.000 1.191 298 A CA 1.736 53.742 52.037 -0.052 0.000 0.623 298 A CB -0.565 18.407 19.000 -0.046 0.000 0.826 298 A HN 0.276 nan 8.150 nan 0.000 0.444 299 K N -0.427 119.954 120.400 -0.033 0.000 2.015 299 K HA -0.234 4.086 4.320 0.000 0.000 0.216 299 K C 2.224 178.811 176.600 -0.021 0.000 1.052 299 K CA 1.916 58.190 56.287 -0.022 0.000 0.937 299 K CB -0.308 32.178 32.500 -0.023 0.000 0.719 299 K HN 0.441 nan 8.250 nan 0.000 0.446 300 K N 0.594 120.977 120.400 -0.030 0.000 2.015 300 K HA -0.209 4.111 4.320 0.000 0.000 0.220 300 K C 2.016 178.602 176.600 -0.022 0.000 1.055 300 K CA 2.169 58.439 56.287 -0.028 0.000 0.951 300 K CB -0.303 32.174 32.500 -0.037 0.000 0.725 300 K HN -0.014 nan 8.250 nan 0.000 0.449 301 V N 0.100 119.999 119.914 -0.025 0.000 2.594 301 V HA -0.164 3.957 4.120 0.000 0.000 0.253 301 V C 2.053 178.140 176.094 -0.012 0.000 1.069 301 V CA 1.928 64.217 62.300 -0.019 0.000 1.082 301 V CB -0.675 31.136 31.823 -0.021 0.000 0.680 301 V HN 0.511 nan 8.190 nan 0.000 0.469 302 G N -0.238 108.556 108.800 -0.009 0.000 3.124 302 G HA2 -0.039 3.921 3.960 0.000 0.000 0.212 302 G HA3 -0.039 3.921 3.960 0.000 0.000 0.212 302 G C 1.220 176.123 174.900 0.005 0.000 1.181 302 G CA 0.268 45.370 45.100 0.003 0.000 0.803 302 G HN 0.455 nan 8.290 nan 0.000 0.529 303 K N 0.524 120.922 120.400 -0.003 0.000 2.405 303 K HA -0.189 4.131 4.320 0.000 0.000 0.227 303 K C 0.978 177.580 176.600 0.003 0.000 0.726 303 K CA 1.894 58.179 56.287 -0.002 0.000 0.914 303 K CB -0.990 31.507 32.500 -0.005 0.000 0.433 303 K HN 0.247 nan 8.250 nan 0.000 0.930 304 G N 1.227 110.029 108.800 0.004 0.000 2.990 304 G HA2 0.534 4.495 3.960 0.000 0.000 0.300 304 G HA3 0.534 4.495 3.960 0.000 0.000 0.300 304 G C -1.063 173.843 174.900 0.010 0.000 1.498 304 G CA -0.665 44.439 45.100 0.007 0.000 1.074 304 G HN 0.261 nan 8.290 nan 0.000 0.542 305 L N 1.520 122.754 121.223 0.019 0.000 2.322 305 L HA 0.519 4.859 4.340 0.000 0.000 0.281 305 L C 1.040 177.929 176.870 0.032 0.000 1.014 305 L CA -1.372 53.482 54.840 0.024 0.000 0.815 305 L CB 1.311 43.389 42.059 0.031 0.000 1.247 305 L HN 0.764 nan 8.230 nan 0.000 0.421 306 H N 2.368 121.455 119.070 0.027 0.000 3.286 306 H HA 0.078 4.635 4.556 0.000 0.000 0.245 306 H C -2.009 173.347 175.328 0.047 0.000 0.932 306 H CA -1.714 54.351 56.048 0.029 0.000 1.407 306 H CB -0.978 28.798 29.762 0.023 0.000 1.540 306 H HN 0.548 nan 8.280 nan 0.000 0.516 307 P HA -0.189 nan 4.420 nan 0.000 0.180 307 P C -0.415 176.928 177.300 0.072 0.000 1.288 307 P CA 1.995 65.124 63.100 0.048 0.000 0.893 307 P CB -0.222 31.488 31.700 0.017 0.000 1.586 308 D N -4.167 116.300 120.400 0.111 0.000 2.510 308 D HA 0.086 4.726 4.640 0.000 0.000 0.234 308 D C -0.371 176.055 176.300 0.209 0.000 1.178 308 D CA 0.097 54.185 54.000 0.146 0.000 0.816 308 D CB 0.214 41.062 40.800 0.081 0.000 1.143 308 D HN 0.121 nan 8.370 nan 0.000 0.526 309 C N 2.031 121.437 119.300 0.176 0.000 2.321 309 C HA 0.635 5.095 4.460 0.000 0.000 0.323 309 C C -0.928 174.151 174.990 0.148 0.000 1.191 309 C CA -0.928 58.139 59.018 0.081 0.000 1.455 309 C CB -1.397 26.355 27.740 0.020 0.000 2.083 309 C HN 0.314 nan 8.230 nan 0.000 0.442 310 Y N 0.507 120.800 120.300 -0.010 0.000 2.669 310 Y HA 0.877 5.427 4.550 0.000 0.000 0.335 310 Y C -0.931 174.960 175.900 -0.014 0.000 1.116 310 Y CA -2.232 55.861 58.100 -0.012 0.000 1.081 310 Y CB 0.723 39.176 38.460 -0.012 0.000 1.297 310 Y HN 0.399 nan 8.280 nan 0.000 0.484 311 I N 1.782 122.413 120.570 0.102 0.000 2.439 311 I HA 0.350 4.520 4.170 0.000 0.000 0.283 311 I C -1.038 175.142 176.117 0.105 0.000 1.023 311 I CA -0.543 60.769 61.300 0.021 0.000 1.100 311 I CB 1.751 39.752 38.000 0.002 0.000 1.238 311 I HN 0.643 nan 8.210 nan 0.000 0.445 312 E N 6.075 126.339 120.200 0.107 0.000 2.179 312 E HA 0.584 4.935 4.350 0.000 0.000 0.275 312 E C -1.155 175.470 176.600 0.042 0.000 0.945 312 E CA -0.715 55.751 56.400 0.110 0.000 0.792 312 E CB 2.254 32.060 29.700 0.177 0.000 1.125 312 E HN 0.381 nan 8.360 nan 0.000 0.397 313 L N 3.302 124.541 121.223 0.027 0.000 2.329 313 L HA 0.516 4.856 4.340 0.000 0.000 0.279 313 L C -0.771 176.104 176.870 0.008 0.000 1.014 313 L CA -0.900 53.945 54.840 0.007 0.000 0.814 313 L CB 1.768 43.819 42.059 -0.012 0.000 1.257 313 L HN 0.355 nan 8.230 nan 0.000 0.424 314 V N 5.015 124.935 119.914 0.009 0.000 2.398 314 V HA 0.372 4.492 4.120 0.000 0.000 0.282 314 V C 0.133 176.231 176.094 0.008 0.000 1.014 314 V CA -0.306 62.001 62.300 0.011 0.000 0.838 314 V CB 1.881 33.717 31.823 0.021 0.000 1.018 314 V HN 0.505 nan 8.190 nan 0.000 0.432 315 I N 3.902 124.467 120.570 -0.008 0.000 2.312 315 I HA 0.417 4.587 4.170 0.000 0.000 0.291 315 I C 0.301 176.411 176.117 -0.011 0.000 1.031 315 I CA -0.078 61.209 61.300 -0.022 0.000 1.293 315 I CB 1.088 39.054 38.000 -0.057 0.000 1.403 315 I HN 0.561 nan 8.210 nan 0.000 0.484 316 E N 5.263 125.459 120.200 -0.006 0.000 2.155 316 E HA 0.202 4.553 4.350 0.000 0.000 0.264 316 E C -1.194 175.400 176.600 -0.010 0.000 0.886 316 E CA -0.833 55.567 56.400 -0.000 0.000 0.752 316 E CB 1.407 31.110 29.700 0.005 0.000 1.133 316 E HN 0.435 nan 8.360 nan 0.000 0.414 317 D N 1.821 122.226 120.400 0.007 0.000 2.383 317 D HA 0.056 4.696 4.640 0.000 0.000 0.252 317 D C 0.370 176.575 176.300 -0.158 0.000 1.166 317 D CA 0.321 54.312 54.000 -0.015 0.000 0.879 317 D CB 1.666 42.512 40.800 0.078 0.000 1.164 317 D HN 0.290 nan 8.370 nan 0.000 0.462 318 S N 1.923 117.463 115.700 -0.266 0.000 2.444 318 S HA 0.098 4.568 4.470 0.000 0.000 0.223 318 S C 0.086 174.504 174.600 -0.304 0.000 1.054 318 S CA 0.362 58.413 58.200 -0.248 0.000 0.947 318 S CB 0.141 63.195 63.200 -0.242 0.000 0.850 318 S HN 0.657 nan 8.310 nan 0.000 0.527 319 Y N -1.858 118.124 120.300 -0.530 0.000 2.677 319 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 319 Y C -1.558 173.808 175.900 -0.890 0.000 1.196 319 Y CA -2.054 55.622 58.100 -0.707 0.000 1.059 319 Y CB 0.451 38.712 38.460 -0.331 0.000 1.315 319 Y HN -0.022 nan 8.280 nan 0.000 0.455 320 Y N 0.372 120.585 120.300 -0.144 0.000 2.621 320 Y HA 0.423 4.974 4.550 0.000 0.000 0.334 320 Y C 0.349 176.326 175.900 0.128 0.000 1.074 320 Y CA -1.229 56.725 58.100 -0.244 0.000 1.149 320 Y CB 1.292 39.353 38.460 -0.666 0.000 1.302 320 Y HN 0.763 nan 8.280 nan 0.000 0.501 324 E N 1.808 122.052 120.200 0.074 0.000 2.049 324 E HA -0.244 4.106 4.350 0.000 0.000 0.198 324 E C 0.879 177.434 176.600 -0.075 0.000 1.007 324 E CA 1.374 57.775 56.400 0.003 0.000 0.809 324 E CB -0.018 29.688 29.700 0.010 0.000 0.749 324 E HN 0.112 nan 8.360 nan 0.000 0.450 325 K N 0.483 120.794 120.400 -0.147 0.000 2.097 325 K HA -0.061 4.259 4.320 0.000 0.000 0.206 325 K C 2.298 178.849 176.600 -0.082 0.000 1.049 325 K CA 1.059 57.229 56.287 -0.196 0.000 0.933 325 K CB -0.348 31.902 32.500 -0.416 0.000 0.717 325 K HN 0.176 nan 8.250 nan 0.000 0.442 326 V N 0.680 120.564 119.914 -0.050 0.000 2.256 326 V HA -0.142 3.979 4.120 0.000 0.000 0.240 326 V C 2.428 178.451 176.094 -0.119 0.000 1.036 326 V CA 1.079 63.346 62.300 -0.054 0.000 1.008 326 V CB -0.475 31.368 31.823 0.033 0.000 0.648 326 V HN -0.091 nan 8.190 nan 0.000 0.453 327 V N 0.322 120.180 119.914 -0.093 0.000 2.546 327 V HA -0.320 3.800 4.120 0.000 0.000 0.254 327 V C 2.437 178.415 176.094 -0.194 0.000 1.076 327 V CA 2.163 64.370 62.300 -0.155 0.000 1.087 327 V CB -0.785 31.006 31.823 -0.052 0.000 0.674 327 V HN 0.667 nan 8.190 nan 0.000 0.470 328 E N -0.340 119.723 120.200 -0.228 0.000 2.219 328 E HA -0.201 4.149 4.350 0.000 0.000 0.198 328 E C 0.167 176.413 176.600 -0.590 0.000 0.998 328 E CA 0.989 57.153 56.400 -0.394 0.000 0.818 328 E CB 0.048 29.463 29.700 -0.476 0.000 0.741 328 E HN 0.828 nan 8.360 nan 0.000 0.477 329 H N -0.851 118.067 119.070 -0.252 0.000 2.791 329 H HA 0.143 4.699 4.556 0.000 0.000 0.272 329 H C -1.837 173.165 175.328 -0.543 0.000 1.188 329 H CA -1.901 53.932 56.048 -0.358 0.000 1.436 329 H CB 1.367 30.814 29.762 -0.526 0.000 1.467 329 H HN 0.030 nan 8.280 nan 0.000 0.500 330 P HA -0.317 nan 4.420 nan 0.000 0.216 330 P C 1.394 178.539 177.300 -0.258 0.000 1.154 330 P CA 1.696 64.670 63.100 -0.209 0.000 0.865 330 P CB 0.268 31.916 31.700 -0.088 0.000 0.789 331 H N -0.043 118.880 119.070 -0.246 0.000 2.426 331 H HA -0.086 4.470 4.556 0.000 0.000 0.298 331 H C 2.110 177.231 175.328 -0.344 0.000 1.107 331 H CA 0.949 56.835 56.048 -0.269 0.000 1.298 331 H CB -1.640 27.935 29.762 -0.312 0.000 1.377 331 H HN 0.179 nan 8.280 nan 0.000 0.519 332 I N 0.921 120.922 120.570 -0.949 0.000 2.118 332 I HA -0.296 3.874 4.170 0.000 0.000 0.241 332 I C 2.655 178.670 176.117 -0.170 0.000 1.070 332 I CA 1.517 62.378 61.300 -0.732 0.000 1.327 332 I CB -0.288 37.182 38.000 -0.884 0.000 1.034 332 I HN 0.140 nan 8.210 nan 0.000 0.405 333 L N -0.234 120.848 121.223 -0.235 0.000 2.270 333 L HA -0.095 4.246 4.340 0.000 0.000 0.210 333 L C 2.073 178.890 176.870 -0.088 0.000 1.104 333 L CA 0.598 55.349 54.840 -0.148 0.000 0.804 333 L CB -0.536 41.315 42.059 -0.346 0.000 0.937 333 L HN 0.218 nan 8.230 nan 0.000 0.450 334 D N 0.667 121.006 120.400 -0.101 0.000 2.097 334 D HA -0.150 4.490 4.640 0.000 0.000 0.195 334 D C 2.302 178.611 176.300 0.014 0.000 0.989 334 D CA 1.363 55.337 54.000 -0.044 0.000 0.827 334 D CB 0.011 40.790 40.800 -0.036 0.000 0.966 334 D HN 0.282 nan 8.370 nan 0.000 0.456 335 I N 1.300 121.906 120.570 0.060 0.000 2.179 335 I HA -0.254 3.917 4.170 0.000 0.000 0.242 335 I C 2.530 178.699 176.117 0.088 0.000 1.088 335 I CA 1.008 62.379 61.300 0.118 0.000 1.357 335 I CB -0.257 37.892 38.000 0.247 0.000 1.051 335 I HN -0.082 nan 8.210 nan 0.000 0.409 336 A N 0.237 123.109 122.820 0.086 0.000 1.902 336 A HA -0.247 4.073 4.320 0.000 0.000 0.217 336 A C 2.256 179.855 177.584 0.025 0.000 1.181 336 A CA 1.548 53.596 52.037 0.017 0.000 0.623 336 A CB -0.563 18.455 19.000 0.030 0.000 0.818 336 A HN 0.481 nan 8.150 nan 0.000 0.443 337 Q N -1.412 118.403 119.800 0.024 0.000 2.046 337 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 337 Q C 2.346 178.353 176.000 0.013 0.000 0.975 337 Q CA 1.546 57.359 55.803 0.018 0.000 0.836 337 Q CB -0.211 28.527 28.738 0.001 0.000 0.896 337 Q HN 0.697 nan 8.270 nan 0.000 0.428 338 Q N 1.123 120.930 119.800 0.013 0.000 2.096 338 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 338 Q C 0.424 176.423 176.000 -0.001 0.000 0.982 338 Q CA 1.321 57.129 55.803 0.007 0.000 0.850 338 Q CB -0.468 28.281 28.738 0.019 0.000 0.901 338 Q HN 0.355 nan 8.270 nan 0.000 0.422 342 D N 1.012 121.328 120.400 -0.141 0.000 2.182 342 D HA -0.105 4.535 4.640 0.000 0.000 0.201 342 D C 1.046 177.103 176.300 -0.406 0.000 0.986 342 D CA 1.150 55.026 54.000 -0.206 0.000 0.847 342 D CB -0.071 40.669 40.800 -0.099 0.000 0.942 342 D HN 0.288 nan 8.370 nan 0.000 0.467 343 C N 0.012 119.140 119.300 -0.287 0.000 2.559 343 C HA 0.144 4.604 4.460 0.000 0.000 0.300 343 C C -0.053 174.796 174.990 -0.235 0.000 1.288 343 C CA -0.413 58.455 59.018 -0.250 0.000 1.699 343 C CB -1.976 25.738 27.740 -0.044 0.000 1.819 343 C HN 0.434 nan 8.230 nan 0.000 0.600 344 H N -0.390 118.690 119.070 0.017 0.000 2.748 344 H HA -0.129 4.427 4.556 0.000 0.000 0.322 344 H C -0.280 175.046 175.328 -0.002 0.000 1.208 344 H CA 0.373 56.426 56.048 0.008 0.000 1.151 344 H CB -1.437 28.329 29.762 0.007 0.000 1.505 344 H HN 0.331 nan 8.280 nan 0.000 0.429 345 I N 0.859 121.443 120.570 0.022 0.000 2.545 345 I HA 0.223 4.393 4.170 0.000 0.000 0.292 345 I C 0.602 176.710 176.117 -0.016 0.000 1.040 345 I CA -0.487 60.806 61.300 -0.012 0.000 1.068 345 I CB 2.111 40.088 38.000 -0.038 0.000 1.251 345 I HN 0.126 nan 8.210 nan 0.000 0.424 346 T N 6.659 121.196 114.554 -0.027 0.000 2.728 346 T HA 0.352 4.703 4.350 0.000 0.000 0.296 346 T C -2.447 172.238 174.700 -0.025 0.000 0.940 346 T CA -1.253 60.839 62.100 -0.014 0.000 1.013 346 T CB 0.651 69.514 68.868 -0.007 0.000 0.912 346 T HN 0.245 nan 8.240 nan 0.000 0.484 347 P HA 0.351 nan 4.420 nan 0.000 0.266 347 P C -0.067 177.244 177.300 0.019 0.000 1.215 347 P CA -0.100 63.009 63.100 0.016 0.000 0.763 347 P CB 0.608 32.328 31.700 0.034 0.000 0.806 351 P HA 0.344 nan 4.420 nan 0.000 0.278 351 P C -0.507 176.603 177.300 -0.317 0.000 1.238 351 P CA -0.496 62.251 63.100 -0.589 0.000 0.794 351 P CB 0.528 31.416 31.700 -1.353 0.000 0.955 352 I N 3.075 123.551 120.570 -0.156 0.000 2.322 352 I HA 0.182 4.352 4.170 0.000 0.000 0.292 352 I C 1.071 177.081 176.117 -0.179 0.000 1.060 352 I CA -0.304 60.930 61.300 -0.110 0.000 1.309 352 I CB 0.332 38.285 38.000 -0.078 0.000 1.415 352 I HN 0.117 nan 8.210 nan 0.000 0.492 353 R N 5.987 126.337 120.500 -0.250 0.000 3.710 353 R HA 0.387 4.727 4.340 0.000 0.000 0.201 353 R C 0.399 176.578 176.300 -0.202 0.000 1.641 353 R CA -0.200 55.544 56.100 -0.593 0.000 1.390 353 R CB -0.034 30.167 30.300 -0.164 0.000 1.341 353 R HN 0.979 nan 8.270 nan 0.000 0.728 354 G N -0.688 108.036 108.800 -0.128 0.000 2.368 354 G HA2 0.248 4.209 3.960 0.000 0.000 0.269 354 G HA3 0.248 4.209 3.960 0.000 0.000 0.269 354 G C -1.042 173.901 174.900 0.073 0.000 1.291 354 G CA -0.381 44.842 45.100 0.204 0.000 0.903 354 G HN 0.464 nan 8.290 nan 0.000 0.483 355 G N -1.511 107.179 108.800 -0.185 0.000 3.015 355 G HA2 1.017 4.977 3.960 0.000 0.000 0.281 355 G HA3 1.017 4.977 3.960 0.000 0.000 0.281 355 G C -0.398 174.292 174.900 -0.349 0.000 1.386 355 G CA 0.675 45.436 45.100 -0.564 0.000 0.959 355 G HN 1.895 nan 8.290 nan 0.000 0.522 356 T N -3.027 111.330 114.554 -0.327 0.000 2.853 356 T HA 0.395 4.745 4.350 0.000 0.000 0.311 356 T C -0.299 174.292 174.700 -0.182 0.000 1.307 356 T CA -0.512 61.477 62.100 -0.186 0.000 1.019 356 T CB 2.066 70.879 68.868 -0.092 0.000 1.264 356 T HN 0.185 nan 8.240 nan 0.000 0.497 357 D N 1.109 121.427 120.400 -0.136 0.000 2.218 357 D HA 0.035 4.675 4.640 0.000 0.000 0.204 357 D C 2.241 178.455 176.300 -0.143 0.000 0.976 357 D CA 1.864 55.781 54.000 -0.139 0.000 0.853 357 D CB -0.689 40.038 40.800 -0.121 0.000 0.939 357 D HN 0.823 nan 8.370 nan 0.000 0.481 358 G N 0.744 109.476 108.800 -0.114 0.000 2.422 358 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 358 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 358 G C 1.696 176.562 174.900 -0.058 0.000 1.146 358 G CA 1.064 46.102 45.100 -0.102 0.000 0.769 358 G HN 0.395 nan 8.290 nan 0.000 0.547 359 A N 0.122 122.924 122.820 -0.031 0.000 1.969 359 A HA -0.009 4.311 4.320 0.000 0.000 0.218 359 A C 2.317 180.000 177.584 0.165 0.000 1.169 359 A CA 1.780 53.861 52.037 0.073 0.000 0.635 359 A CB -0.287 18.739 19.000 0.043 0.000 0.810 359 A HN 0.465 nan 8.150 nan 0.000 0.445 360 Q N -0.440 119.379 119.800 0.031 0.000 2.049 360 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 360 Q C 2.016 178.060 176.000 0.074 0.000 0.971 360 Q CA 1.290 57.129 55.803 0.060 0.000 0.833 360 Q CB -0.295 28.418 28.738 -0.041 0.000 0.896 360 Q HN 0.661 nan 8.270 nan 0.000 0.434 361 L N 0.394 121.583 121.223 -0.056 0.000 2.131 361 L HA -0.178 4.162 4.340 0.000 0.000 0.210 361 L C 2.288 179.128 176.870 -0.050 0.000 1.092 361 L CA 0.761 55.529 54.840 -0.121 0.000 0.759 361 L CB -0.323 41.546 42.059 -0.316 0.000 0.903 361 L HN 0.128 nan 8.230 nan 0.000 0.435 362 S N -0.929 114.753 115.700 -0.030 0.000 2.442 362 S HA -0.022 4.448 4.470 0.000 0.000 0.236 362 S C 0.651 175.118 174.600 -0.221 0.000 1.007 362 S CA 0.834 58.960 58.200 -0.123 0.000 0.965 362 S CB -0.197 62.905 63.200 -0.164 0.000 0.773 362 S HN 0.109 nan 8.310 nan 0.000 0.504 366 L N 1.837 123.050 121.223 -0.017 0.000 2.481 366 L HA 0.370 4.710 4.340 0.000 0.000 0.255 366 L C -2.638 174.183 176.870 -0.082 0.000 1.192 366 L CA -1.680 53.140 54.840 -0.033 0.000 0.924 366 L CB 2.420 44.460 42.059 -0.033 0.000 1.179 366 L HN -0.152 nan 8.230 nan 0.000 0.491 367 P HA -0.074 nan 4.420 nan 0.000 0.260 367 P C -0.712 176.507 177.300 -0.136 0.000 1.172 367 P CA 0.253 63.280 63.100 -0.121 0.000 0.760 367 P CB 0.269 31.885 31.700 -0.140 0.000 0.773 368 C N 6.270 125.492 119.300 -0.129 0.000 3.296 368 C HA 0.402 4.862 4.460 0.000 0.000 0.317 368 C C -2.704 172.244 174.990 -0.069 0.000 1.040 368 C CA -2.098 56.832 59.018 -0.147 0.000 1.352 368 C CB -0.218 27.428 27.740 -0.158 0.000 1.797 368 C HN 0.456 nan 8.230 nan 0.000 0.552 369 P HA 0.234 nan 4.420 nan 0.000 0.274 369 P C -0.819 176.576 177.300 0.158 0.000 1.260 369 P CA -0.015 63.153 63.100 0.114 0.000 0.793 369 P CB 0.567 32.381 31.700 0.189 0.000 1.048 370 N N 0.244 119.045 118.700 0.169 0.000 2.400 370 N HA 0.342 5.082 4.740 0.000 0.000 0.288 370 N C -1.419 174.186 175.510 0.158 0.000 1.024 370 N CA -0.331 52.802 53.050 0.138 0.000 0.894 370 N CB 0.159 38.693 38.487 0.078 0.000 1.173 370 N HN 0.147 nan 8.380 nan 0.000 0.487 371 L N 3.636 124.928 121.223 0.116 0.000 2.334 371 L HA 0.517 4.857 4.340 0.000 0.000 0.275 371 L C 0.081 176.925 176.870 -0.044 0.000 1.036 371 L CA -0.732 54.121 54.840 0.021 0.000 0.807 371 L CB 0.594 42.607 42.059 -0.076 0.000 1.231 371 L HN 0.560 nan 8.230 nan 0.000 0.438 372 F N 0.476 120.415 119.950 -0.018 0.000 2.435 372 F HA 0.384 4.911 4.527 0.001 0.000 0.316 372 F C 0.779 176.531 175.800 -0.080 0.000 1.220 372 F CA -0.218 57.743 58.000 -0.066 0.000 1.241 372 F CB 0.033 38.983 39.000 -0.084 0.000 1.234 372 F HN 0.454 nan 8.300 nan 0.000 0.569 373 T N -0.549 114.032 114.554 0.045 0.000 2.966 373 T HA 0.328 4.678 4.350 0.000 0.000 0.254 373 T C 1.210 175.923 174.700 0.022 0.000 0.961 373 T CA 0.262 62.324 62.100 -0.063 0.000 0.915 373 T CB 0.280 69.094 68.868 -0.090 0.000 1.186 373 T HN 1.269 nan 8.240 nan 0.000 0.505 374 G N 1.275 110.106 108.800 0.053 0.000 2.175 374 G HA2 -0.100 3.860 3.960 0.000 0.000 0.244 374 G HA3 -0.100 3.860 3.960 0.000 0.000 0.244 374 G C 0.368 175.093 174.900 -0.291 0.000 0.982 374 G CA -0.191 44.865 45.100 -0.073 0.000 0.641 374 G HN 0.844 nan 8.290 nan 0.000 0.527 375 G N -0.887 107.689 108.800 -0.372 0.000 2.451 375 G HA2 0.698 4.658 3.960 0.000 0.000 0.303 375 G HA3 0.698 4.658 3.960 0.000 0.000 0.303 375 G C -0.776 173.702 174.900 -0.704 0.000 1.166 375 G CA -0.763 44.094 45.100 -0.404 0.000 0.884 375 G HN 0.349 nan 8.290 nan 0.000 0.514 376 Y N -1.067 118.865 120.300 -0.613 0.000 2.609 376 Y HA 0.340 4.890 4.550 0.001 0.000 0.342 376 Y C 0.464 176.054 175.900 -0.517 0.000 1.058 376 Y CA -1.206 56.524 58.100 -0.617 0.000 1.055 376 Y CB 1.736 39.651 38.460 -0.907 0.000 1.292 376 Y HN 0.537 nan 8.280 nan 0.000 0.476 377 N N -0.975 117.637 118.700 -0.147 0.000 2.714 377 N HA -0.300 4.440 4.740 0.000 0.000 0.253 377 N C 0.726 176.179 175.510 -0.096 0.000 1.024 377 N CA 1.163 54.143 53.050 -0.117 0.000 0.726 377 N CB -1.678 36.673 38.487 -0.225 0.000 0.908 377 N HN 0.953 nan 8.380 nan 0.000 0.542 378 Y N -0.419 119.805 120.300 -0.126 0.000 2.062 378 Y HA -0.300 4.250 4.550 0.000 0.000 0.273 378 Y C 2.261 178.160 175.900 -0.001 0.000 1.206 378 Y CA 2.561 60.580 58.100 -0.135 0.000 1.125 378 Y CB -1.061 37.220 38.460 -0.298 0.000 0.951 378 Y HN 0.732 nan 8.280 nan 0.000 0.501 379 H N -0.930 118.151 119.070 0.017 0.000 2.520 379 H HA 0.424 4.981 4.556 0.000 0.000 0.284 379 H C 1.109 176.431 175.328 -0.010 0.000 1.037 379 H CA -0.365 55.702 56.048 0.032 0.000 1.168 379 H CB 0.340 30.138 29.762 0.060 0.000 1.497 379 H HN 0.687 nan 8.280 nan 0.000 0.547 380 G N 0.209 109.009 108.800 0.001 0.000 3.140 380 G HA2 0.162 4.122 3.960 0.000 0.000 0.271 380 G HA3 0.162 4.122 3.960 0.000 0.000 0.271 380 G C 0.374 174.978 174.900 -0.494 0.000 1.370 380 G CA -0.853 44.074 45.100 -0.289 0.000 1.014 380 G HN 0.226 nan 8.290 nan 0.000 0.541 381 K N -0.975 118.899 120.400 -0.878 0.000 2.504 381 K HA 0.043 4.364 4.320 0.000 0.000 0.195 381 K C 0.665 177.032 176.600 -0.388 0.000 1.036 381 K CA 0.804 56.679 56.287 -0.685 0.000 0.984 381 K CB 0.022 32.073 32.500 -0.748 0.000 0.788 381 K HN 0.355 nan 8.250 nan 0.000 0.488 382 H N 1.355 120.343 119.070 -0.137 0.000 2.517 382 H HA 0.139 4.695 4.556 0.000 0.000 0.282 382 H C -0.339 174.944 175.328 -0.075 0.000 1.023 382 H CA -0.122 55.875 56.048 -0.085 0.000 1.169 382 H CB -0.037 29.695 29.762 -0.050 0.000 1.454 382 H HN 0.449 nan 8.280 nan 0.000 0.556 383 E N 1.191 121.403 120.200 0.020 0.000 2.360 383 E HA 0.254 4.605 4.350 0.000 0.000 0.269 383 E C -0.717 175.958 176.600 0.125 0.000 1.022 383 E CA -0.287 56.118 56.400 0.008 0.000 0.887 383 E CB 0.430 30.125 29.700 -0.008 0.000 0.990 383 E HN 0.152 nan 8.360 nan 0.000 0.426 384 F N 2.058 121.990 119.950 -0.030 0.000 2.711 384 F HA 0.735 5.263 4.527 0.001 0.000 0.313 384 F C -1.751 174.081 175.800 0.053 0.000 1.141 384 F CA -1.044 56.951 58.000 -0.007 0.000 0.941 384 F CB 1.043 39.991 39.000 -0.086 0.000 1.349 384 F HN 0.249 nan 8.300 nan 0.000 0.464 385 V N 0.185 120.181 119.914 0.136 0.000 3.206 385 V HA 0.838 4.959 4.120 0.000 0.000 0.305 385 V C -1.354 174.821 176.094 0.134 0.000 1.257 385 V CA 0.076 62.389 62.300 0.021 0.000 1.057 385 V CB 2.615 34.359 31.823 -0.130 0.000 1.075 385 V HN 1.368 nan 8.190 nan 0.000 0.443 386 T N 1.690 116.291 114.554 0.078 0.000 2.861 386 T HA 0.426 4.776 4.350 0.000 0.000 0.287 386 T C 0.888 175.584 174.700 -0.007 0.000 1.003 386 T CA -0.389 61.755 62.100 0.074 0.000 0.977 386 T CB 1.508 70.454 68.868 0.130 0.000 0.996 386 T HN 0.680 nan 8.240 nan 0.000 0.448 387 L N 1.518 122.731 121.223 -0.018 0.000 2.043 387 L HA -0.121 4.219 4.340 0.000 0.000 0.212 387 L C 2.625 179.488 176.870 -0.012 0.000 1.075 387 L CA 1.754 56.569 54.840 -0.042 0.000 0.752 387 L CB -0.240 41.809 42.059 -0.016 0.000 0.891 387 L HN 0.801 nan 8.230 nan 0.000 0.432 388 E N 0.091 120.304 120.200 0.021 0.000 2.077 388 E HA -0.088 4.262 4.350 0.000 0.000 0.193 388 E C 1.301 177.932 176.600 0.051 0.000 0.989 388 E CA 0.817 57.239 56.400 0.036 0.000 0.800 388 E CB -0.809 28.919 29.700 0.047 0.000 0.746 388 E HN 0.489 nan 8.360 nan 0.000 0.452 392 K N 1.535 121.997 120.400 0.104 0.000 2.097 392 K HA 0.056 4.376 4.320 0.000 0.000 0.205 392 K C 2.159 178.878 176.600 0.198 0.000 1.050 392 K CA 1.188 57.585 56.287 0.183 0.000 0.938 392 K CB -0.012 32.629 32.500 0.235 0.000 0.718 392 K HN 0.102 nan 8.250 nan 0.000 0.442 393 A N 1.061 123.938 122.820 0.095 0.000 1.908 393 A HA -0.144 4.176 4.320 0.000 0.000 0.218 393 A C 2.350 179.782 177.584 -0.255 0.000 1.181 393 A CA 1.479 53.296 52.037 -0.367 0.000 0.627 393 A CB -0.743 18.003 19.000 -0.422 0.000 0.818 393 A HN 0.063 nan 8.150 nan 0.000 0.445 394 V N -0.029 119.798 119.914 -0.145 0.000 2.255 394 V HA -0.372 3.749 4.120 0.000 0.000 0.247 394 V C 2.687 178.706 176.094 -0.126 0.000 1.051 394 V CA 2.441 64.656 62.300 -0.142 0.000 1.018 394 V CB -1.000 30.772 31.823 -0.085 0.000 0.641 394 V HN 0.667 nan 8.190 nan 0.000 0.445 395 Q N -0.724 119.041 119.800 -0.059 0.000 2.112 395 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 395 Q C 2.294 178.262 176.000 -0.052 0.000 0.987 395 Q CA 2.077 57.860 55.803 -0.034 0.000 0.858 395 Q CB -0.386 28.362 28.738 0.017 0.000 0.905 395 Q HN 0.559 nan 8.270 nan 0.000 0.420 396 V N 0.791 120.671 119.914 -0.056 0.000 2.358 396 V HA -0.251 3.869 4.120 0.000 0.000 0.246 396 V C 2.109 178.117 176.094 -0.144 0.000 1.047 396 V CA 1.517 63.776 62.300 -0.069 0.000 1.035 396 V CB -0.429 31.367 31.823 -0.044 0.000 0.658 396 V HN 0.349 nan 8.190 nan 0.000 0.452 397 I N -0.362 120.053 120.570 -0.258 0.000 2.163 397 I HA -0.225 3.945 4.170 0.000 0.000 0.243 397 I C 2.401 178.340 176.117 -0.297 0.000 1.085 397 I CA 1.379 62.423 61.300 -0.426 0.000 1.347 397 I CB -0.472 37.106 38.000 -0.703 0.000 1.044 397 I HN 0.140 nan 8.210 nan 0.000 0.408 398 V N 0.597 120.379 119.914 -0.220 0.000 2.332 398 V HA -0.264 3.856 4.120 0.000 0.000 0.248 398 V C 2.667 178.731 176.094 -0.050 0.000 1.055 398 V CA 1.685 63.908 62.300 -0.129 0.000 1.038 398 V CB -0.778 30.988 31.823 -0.095 0.000 0.651 398 V HN 0.375 nan 8.190 nan 0.000 0.450 399 R N -0.245 120.231 120.500 -0.040 0.000 2.081 399 R HA -0.042 4.298 4.340 0.000 0.000 0.235 399 R C 2.192 178.509 176.300 0.028 0.000 1.131 399 R CA 1.629 57.726 56.100 -0.005 0.000 0.960 399 R CB -0.676 29.616 30.300 -0.014 0.000 0.856 399 R HN 0.487 nan 8.270 nan 0.000 0.436 400 I N 0.406 120.994 120.570 0.029 0.000 2.208 400 I HA -0.284 3.887 4.170 0.000 0.000 0.245 400 I C 2.399 178.611 176.117 0.159 0.000 1.097 400 I CA 1.416 62.775 61.300 0.099 0.000 1.363 400 I CB -0.313 37.737 38.000 0.083 0.000 1.051 400 I HN 0.130 nan 8.210 nan 0.000 0.413 401 A N -0.063 122.842 122.820 0.142 0.000 1.930 401 A HA -0.239 4.081 4.320 0.000 0.000 0.217 401 A C 2.291 179.950 177.584 0.124 0.000 1.175 401 A CA 1.710 53.834 52.037 0.145 0.000 0.627 401 A CB -0.530 18.525 19.000 0.092 0.000 0.815 401 A HN 0.472 nan 8.150 nan 0.000 0.443 402 E N -0.049 120.208 120.200 0.095 0.000 2.028 402 E HA -0.144 4.206 4.350 0.000 0.000 0.191 402 E C 1.947 178.596 176.600 0.081 0.000 0.988 402 E CA 1.069 57.520 56.400 0.085 0.000 0.799 402 E CB -0.215 29.520 29.700 0.058 0.000 0.755 402 E HN 0.603 nan 8.360 nan 0.000 0.447 403 L N 0.470 121.744 121.223 0.084 0.000 2.079 403 L HA -0.192 4.148 4.340 0.000 0.000 0.210 403 L C 2.640 179.581 176.870 0.118 0.000 1.081 403 L CA 1.546 56.441 54.840 0.090 0.000 0.752 403 L CB -0.611 41.503 42.059 0.092 0.000 0.896 403 L HN 0.247 nan 8.230 nan 0.000 0.433 404 T N -0.133 114.513 114.554 0.154 0.000 2.746 404 T HA -0.169 4.181 4.350 0.000 0.000 0.267 404 T C 1.987 176.753 174.700 0.110 0.000 1.039 404 T CA 1.386 63.594 62.100 0.181 0.000 1.142 404 T CB -0.198 68.772 68.868 0.170 0.000 0.866 404 T HN 0.464 nan 8.240 nan 0.000 0.444 405 A N 1.541 124.411 122.820 0.082 0.000 1.930 405 A HA -0.053 4.267 4.320 0.000 0.000 0.217 405 A C 2.203 179.811 177.584 0.041 0.000 1.175 405 A CA 1.813 53.879 52.037 0.049 0.000 0.627 405 A CB -0.524 18.501 19.000 0.042 0.000 0.815 405 A HN 0.508 nan 8.150 nan 0.000 0.443 406 K N 0.572 121.001 120.400 0.049 0.000 2.044 406 K HA -0.226 4.094 4.320 0.000 0.000 0.210 406 K C 2.039 178.661 176.600 0.036 0.000 1.049 406 K CA 1.847 58.157 56.287 0.037 0.000 0.927 406 K CB -0.248 32.277 32.500 0.041 0.000 0.713 406 K HN 0.580 nan 8.250 nan 0.000 0.443 407 R N -0.051 120.480 120.500 0.052 0.000 2.313 407 R HA 0.106 4.446 4.340 0.000 0.000 0.199 407 R C 0.539 176.859 176.300 0.033 0.000 0.958 407 R CA 0.365 56.491 56.100 0.043 0.000 1.047 407 R CB 0.224 30.559 30.300 0.058 0.000 0.955 407 R HN 0.147 nan 8.270 nan 0.000 0.481 408 G N 0.000 108.819 108.800 0.032 0.000 5.446 408 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 408 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 408 G CA 0.000 45.111 45.100 0.019 0.000 0.502 408 G HN 0.000 nan 8.290 nan 0.000 0.925