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 1nu1_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.034 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 H N 0.914 119.987 119.070 0.004 0.000 2.539 2 H HA 0.284 4.840 4.556 -0.000 0.000 0.269 2 H C 1.297 176.628 175.328 0.006 0.000 0.980 2 H CA 1.093 57.145 56.048 0.005 0.000 1.152 2 H CB -0.685 29.080 29.762 0.005 0.000 1.407 2 H HN 0.446 nan 8.280 nan 0.000 0.564 3 T N -1.854 112.429 114.554 -0.452 0.000 3.129 3 T HA -0.011 4.339 4.350 -0.000 0.000 0.251 3 T C 0.868 175.485 174.700 -0.139 0.000 1.117 3 T CA 0.206 62.105 62.100 -0.335 0.000 1.034 3 T CB 0.046 68.726 68.868 -0.314 0.000 0.968 3 T HN 0.081 nan 8.240 nan 0.000 0.526 4 D N 1.210 121.560 120.400 -0.084 0.000 2.317 4 D HA 0.165 4.805 4.640 -0.000 0.000 0.211 4 D C 0.603 176.889 176.300 -0.023 0.000 0.966 4 D CA 0.067 54.044 54.000 -0.039 0.000 0.876 4 D CB -0.212 40.577 40.800 -0.017 0.000 0.927 4 D HN 0.457 nan 8.370 nan 0.000 0.519 5 I N 2.083 122.640 120.570 -0.021 0.000 2.662 5 I HA -0.113 4.057 4.170 -0.000 0.000 0.285 5 I C 0.141 176.262 176.117 0.006 0.000 1.161 5 I CA 0.231 61.535 61.300 0.006 0.000 1.415 5 I CB 0.275 38.295 38.000 0.033 0.000 1.385 5 I HN -0.274 nan 8.210 nan 0.000 0.552 6 K N 6.076 126.485 120.400 0.016 0.000 2.123 6 K HA 0.603 4.923 4.320 -0.000 0.000 0.259 6 K C -0.954 175.671 176.600 0.042 0.000 0.960 6 K CA -0.701 55.599 56.287 0.023 0.000 0.872 6 K CB 1.119 33.629 32.500 0.018 0.000 1.079 6 K HN 0.210 nan 8.250 nan 0.000 0.440 7 V N 3.069 123.018 119.914 0.058 0.000 2.370 7 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 7 V C -1.982 174.183 176.094 0.119 0.000 1.029 7 V CA -1.883 60.476 62.300 0.098 0.000 0.870 7 V CB 0.553 32.439 31.823 0.106 0.000 0.984 7 V HN 0.683 nan 8.190 nan 0.000 0.451 8 P HA -0.048 nan 4.420 nan 0.000 0.267 8 P C -0.354 176.987 177.300 0.068 0.000 1.175 8 P CA 0.200 63.315 63.100 0.024 0.000 0.763 8 P CB 0.287 31.933 31.700 -0.089 0.000 0.795 9 D N 0.521 120.920 120.400 -0.001 0.000 2.389 9 D HA 0.076 4.716 4.640 -0.000 0.000 0.247 9 D C -0.208 176.097 176.300 0.008 0.000 1.128 9 D CA 0.125 54.160 54.000 0.058 0.000 0.884 9 D CB 0.161 40.978 40.800 0.029 0.000 1.194 9 D HN 0.210 nan 8.370 nan 0.000 0.441 10 F N 1.625 121.622 119.950 0.079 0.000 2.682 10 F HA 0.130 4.657 4.527 -0.000 0.000 0.308 10 F C 2.317 178.217 175.800 0.166 0.000 1.093 10 F CA -0.268 57.818 58.000 0.143 0.000 1.244 10 F CB 0.277 39.328 39.000 0.084 0.000 1.052 10 F HN 0.364 nan 8.300 nan 0.000 0.573 11 S N 0.158 115.992 115.700 0.223 0.000 2.409 11 S HA -0.351 4.119 4.470 -0.000 0.000 0.237 11 S C 1.607 176.257 174.600 0.083 0.000 1.060 11 S CA 2.086 60.361 58.200 0.126 0.000 1.052 11 S CB -0.458 62.778 63.200 0.060 0.000 0.871 11 S HN 0.429 nan 8.310 nan 0.000 0.465 12 D N -0.858 119.567 120.400 0.040 0.000 2.311 12 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 12 D C 0.938 177.001 176.300 -0.394 0.000 0.972 12 D CA 0.976 54.853 54.000 -0.205 0.000 0.887 12 D CB 0.055 40.652 40.800 -0.339 0.000 0.915 12 D HN 0.666 nan 8.370 nan 0.000 0.497 13 Y N -1.589 118.761 120.300 0.083 0.000 2.476 13 Y HA 0.334 4.884 4.550 -0.000 0.000 0.261 13 Y C 0.605 176.554 175.900 0.082 0.000 1.077 13 Y CA -0.672 57.485 58.100 0.095 0.000 1.240 13 Y CB 0.321 38.879 38.460 0.164 0.000 1.317 13 Y HN -0.383 nan 8.280 nan 0.000 0.540 14 R N 2.610 123.252 120.500 0.237 0.000 2.522 14 R HA 0.147 4.487 4.340 -0.000 0.000 0.284 14 R C 0.153 176.489 176.300 0.059 0.000 1.032 14 R CA -0.173 56.006 56.100 0.132 0.000 1.049 14 R CB 0.471 30.840 30.300 0.115 0.000 0.956 14 R HN 0.164 nan 8.270 nan 0.000 0.422 15 R N 4.034 124.549 120.500 0.026 0.000 2.756 15 R HA -0.038 4.302 4.340 -0.000 0.000 0.264 15 R C -1.620 174.667 176.300 -0.022 0.000 1.026 15 R CA -1.204 54.885 56.100 -0.019 0.000 1.121 15 R CB -0.083 30.189 30.300 -0.046 0.000 0.999 15 R HN 0.449 nan 8.270 nan 0.000 0.449 16 P HA -0.134 nan 4.420 nan 0.000 0.218 16 P C 0.368 177.651 177.300 -0.028 0.000 1.149 16 P CA 1.242 64.322 63.100 -0.033 0.000 0.817 16 P CB 0.208 31.880 31.700 -0.048 0.000 0.785 17 E N -0.928 119.250 120.200 -0.038 0.000 2.204 17 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 17 E C 0.359 176.948 176.600 -0.018 0.000 0.990 17 E CA 0.687 57.069 56.400 -0.031 0.000 0.821 17 E CB -0.229 29.447 29.700 -0.040 0.000 0.750 17 E HN 0.061 nan 8.360 nan 0.000 0.477 18 V N 1.589 121.494 119.914 -0.014 0.000 2.435 18 V HA 0.179 4.299 4.120 -0.000 0.000 0.263 18 V C 0.359 176.458 176.094 0.008 0.000 1.087 18 V CA 0.088 62.385 62.300 -0.005 0.000 1.253 18 V CB 0.377 32.194 31.823 -0.009 0.000 1.462 18 V HN 0.227 nan 8.190 nan 0.000 0.547 19 L N -0.436 120.792 121.223 0.007 0.000 2.803 19 L HA 0.436 4.776 4.340 -0.000 0.000 0.246 19 L C 0.385 177.264 176.870 0.016 0.000 1.100 19 L CA 0.333 55.183 54.840 0.016 0.000 0.919 19 L CB 0.936 43.001 42.059 0.010 0.000 1.285 19 L HN 0.421 nan 8.230 nan 0.000 0.522 20 D N -0.563 119.843 120.400 0.008 0.000 2.274 20 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 20 D C 0.874 177.179 176.300 0.009 0.000 1.104 20 D CA 0.099 54.104 54.000 0.008 0.000 0.840 20 D CB 2.090 42.892 40.800 0.003 0.000 1.100 20 D HN -0.105 nan 8.370 nan 0.000 0.477 21 S N 1.590 117.297 115.700 0.011 0.000 2.423 21 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 21 S C 1.928 176.531 174.600 0.006 0.000 1.014 21 S CA 0.753 58.959 58.200 0.010 0.000 0.965 21 S CB 0.027 63.235 63.200 0.013 0.000 0.785 21 S HN 0.568 nan 8.310 nan 0.000 0.495 22 T N 1.069 115.626 114.554 0.005 0.000 2.803 22 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 22 T C 0.720 175.421 174.700 0.002 0.000 1.052 22 T CA 1.246 63.347 62.100 0.003 0.000 1.136 22 T CB -0.003 68.866 68.868 0.002 0.000 0.864 22 T HN 0.292 nan 8.240 nan 0.000 0.467 23 K N 0.130 120.531 120.400 0.001 0.000 2.443 23 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 23 K C -0.476 176.124 176.600 -0.001 0.000 0.972 23 K CA -0.594 55.693 56.287 0.000 0.000 0.833 23 K CB 2.018 34.518 32.500 -0.000 0.000 1.317 23 K HN -0.100 nan 8.250 nan 0.000 0.441 24 S N 0.379 116.079 115.700 -0.001 0.000 2.550 24 S HA -0.033 4.437 4.470 -0.000 0.000 0.285 24 S C 0.628 175.226 174.600 -0.003 0.000 1.326 24 S CA -0.018 58.181 58.200 -0.001 0.000 1.037 24 S CB 0.429 63.629 63.200 -0.000 0.000 0.838 24 S HN 0.628 nan 8.310 nan 0.000 0.519 25 S N 1.921 117.619 115.700 -0.004 0.000 2.524 25 S HA 0.123 4.593 4.470 -0.000 0.000 0.215 25 S C 1.540 176.138 174.600 -0.003 0.000 0.986 25 S CA -0.476 57.720 58.200 -0.006 0.000 0.911 25 S CB 0.173 63.366 63.200 -0.011 0.000 0.805 25 S HN 0.490 nan 8.310 nan 0.000 0.501 26 K N 2.373 122.773 120.400 -0.000 0.000 2.032 26 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 26 K C 1.826 178.430 176.600 0.006 0.000 1.048 26 K CA 1.444 57.733 56.287 0.004 0.000 0.927 26 K CB -0.298 32.204 32.500 0.004 0.000 0.712 26 K HN 0.613 nan 8.250 nan 0.000 0.441 27 E N 0.581 120.784 120.200 0.004 0.000 2.051 27 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 27 E C 1.977 178.580 176.600 0.005 0.000 0.991 27 E CA 1.358 57.761 56.400 0.005 0.000 0.799 27 E CB -0.223 29.478 29.700 0.002 0.000 0.748 27 E HN 0.182 nan 8.360 nan 0.000 0.449 28 S N 1.554 117.254 115.700 0.000 0.000 2.474 28 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 28 S C 2.232 176.832 174.600 0.001 0.000 0.997 28 S CA 0.994 59.191 58.200 -0.004 0.000 0.949 28 S CB -0.271 62.922 63.200 -0.013 0.000 0.766 28 S HN 0.346 nan 8.310 nan 0.000 0.517 29 S N 2.969 118.673 115.700 0.007 0.000 2.351 29 S HA -0.222 4.248 4.470 -0.000 0.000 0.220 29 S C 1.741 176.359 174.600 0.030 0.000 1.035 29 S CA 1.104 59.311 58.200 0.013 0.000 1.031 29 S CB -0.653 62.557 63.200 0.016 0.000 0.928 29 S HN 0.538 nan 8.310 nan 0.000 0.433 30 E N 2.245 122.468 120.200 0.038 0.000 2.065 30 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 30 E C 2.560 179.200 176.600 0.067 0.000 1.016 30 E CA 1.406 57.840 56.400 0.057 0.000 0.818 30 E CB -0.644 29.084 29.700 0.047 0.000 0.749 30 E HN 0.694 nan 8.360 nan 0.000 0.453 31 A N 1.699 124.549 122.820 0.051 0.000 1.865 31 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 31 A C 2.174 179.803 177.584 0.075 0.000 1.191 31 A CA 1.511 53.584 52.037 0.060 0.000 0.623 31 A CB -0.528 18.489 19.000 0.030 0.000 0.826 31 A HN 0.098 nan 8.150 nan 0.000 0.444 32 R N -0.569 119.951 120.500 0.034 0.000 2.091 32 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 32 R C 2.346 178.663 176.300 0.028 0.000 1.136 32 R CA 1.737 57.852 56.100 0.025 0.000 0.959 32 R CB -0.280 30.013 30.300 -0.012 0.000 0.856 32 R HN 0.511 nan 8.270 nan 0.000 0.437 33 K N -0.416 119.984 120.400 -0.001 0.000 2.001 33 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 33 K C 2.181 178.770 176.600 -0.017 0.000 1.048 33 K CA 1.320 57.552 56.287 -0.091 0.000 0.932 33 K CB -0.362 32.176 32.500 0.063 0.000 0.715 33 K HN 0.263 nan 8.250 nan 0.000 0.437 34 G N 1.140 110.018 108.800 0.129 0.000 2.529 34 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 34 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 34 G C 1.362 176.342 174.900 0.134 0.000 1.177 34 G CA 1.049 46.249 45.100 0.167 0.000 0.773 34 G HN 0.326 nan 8.290 nan 0.000 0.573 35 F N 1.757 121.701 119.950 -0.010 0.000 2.065 35 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 35 F C 2.953 178.729 175.800 -0.040 0.000 1.112 35 F CA 2.217 60.205 58.000 -0.020 0.000 1.212 35 F CB -0.253 38.728 39.000 -0.031 0.000 0.975 35 F HN 0.164 nan 8.300 nan 0.000 0.476 36 S N -1.162 114.482 115.700 -0.093 0.000 2.428 36 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 36 S C 1.646 176.125 174.600 -0.201 0.000 1.014 36 S CA 0.684 58.748 58.200 -0.225 0.000 0.957 36 S CB -0.427 62.662 63.200 -0.185 0.000 0.784 36 S HN 0.411 nan 8.310 nan 0.000 0.499 37 Y N 1.004 121.271 120.300 -0.055 0.000 2.184 37 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 37 Y C 2.124 177.973 175.900 -0.084 0.000 1.129 37 Y CA -0.067 58.003 58.100 -0.050 0.000 1.144 37 Y CB -1.077 37.372 38.460 -0.018 0.000 0.995 37 Y HN 0.183 nan 8.280 nan 0.000 0.513 38 L N -0.394 120.855 121.223 0.044 0.000 2.081 38 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 38 L C 2.164 178.967 176.870 -0.112 0.000 1.080 38 L CA 1.430 56.244 54.840 -0.044 0.000 0.754 38 L CB -1.024 40.986 42.059 -0.082 0.000 0.893 38 L HN 0.043 nan 8.230 nan 0.000 0.433 39 V N -0.314 119.471 119.914 -0.215 0.000 2.261 39 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 39 V C 2.727 178.765 176.094 -0.092 0.000 1.047 39 V CA 2.328 64.498 62.300 -0.217 0.000 1.015 39 V CB -1.350 30.283 31.823 -0.317 0.000 0.642 39 V HN 0.775 nan 8.190 nan 0.000 0.446 40 T N -1.232 113.302 114.554 -0.034 0.000 2.821 40 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 40 T C 1.948 176.651 174.700 0.005 0.000 1.046 40 T CA 1.434 63.537 62.100 0.006 0.000 1.139 40 T CB -0.467 68.437 68.868 0.059 0.000 0.871 40 T HN 0.456 nan 8.240 nan 0.000 0.454 41 A N 2.090 124.917 122.820 0.011 0.000 1.869 41 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 41 A C 2.682 180.261 177.584 -0.009 0.000 1.203 41 A CA 2.719 54.757 52.037 0.001 0.000 0.638 41 A CB -1.743 17.259 19.000 0.003 0.000 0.831 41 A HN 0.590 nan 8.150 nan 0.000 0.450 42 T N 0.016 114.556 114.554 -0.023 0.000 2.684 42 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 42 T C 1.996 176.684 174.700 -0.019 0.000 1.036 42 T CA 2.018 64.102 62.100 -0.026 0.000 1.148 42 T CB -0.839 68.002 68.868 -0.046 0.000 0.863 42 T HN 0.630 nan 8.240 nan 0.000 0.436 43 T N 2.447 116.988 114.554 -0.021 0.000 2.665 43 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 43 T C 2.357 177.058 174.700 0.002 0.000 1.035 43 T CA 1.974 64.067 62.100 -0.011 0.000 1.151 43 T CB -1.022 67.840 68.868 -0.011 0.000 0.862 43 T HN 0.597 nan 8.240 nan 0.000 0.438 44 T N 2.044 116.600 114.554 0.004 0.000 2.708 44 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 44 T C 2.171 176.883 174.700 0.020 0.000 1.037 44 T CA 1.140 63.246 62.100 0.011 0.000 1.146 44 T CB -1.029 67.842 68.868 0.006 0.000 0.865 44 T HN 0.210 nan 8.240 nan 0.000 0.435 45 V N 2.204 122.128 119.914 0.016 0.000 2.250 45 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 45 V C 2.999 179.123 176.094 0.049 0.000 1.060 45 V CA 2.145 64.461 62.300 0.028 0.000 1.030 45 V CB -1.648 30.182 31.823 0.011 0.000 0.643 45 V HN 0.664 nan 8.190 nan 0.000 0.445 46 G N -0.342 108.474 108.800 0.027 0.000 2.491 46 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 46 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 46 G C 1.655 176.603 174.900 0.080 0.000 1.180 46 G CA 1.340 46.460 45.100 0.034 0.000 0.774 46 G HN 0.406 nan 8.290 nan 0.000 0.562 47 V N 1.639 121.586 119.914 0.054 0.000 2.407 47 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 47 V C 3.287 179.420 176.094 0.065 0.000 1.055 47 V CA 1.908 64.240 62.300 0.054 0.000 1.049 47 V CB -0.967 30.873 31.823 0.028 0.000 0.662 47 V HN 0.526 nan 8.190 nan 0.000 0.455 48 A N -0.209 122.651 122.820 0.067 0.000 1.841 48 A HA -0.316 4.004 4.320 -0.000 0.000 0.216 48 A C 2.170 179.804 177.584 0.084 0.000 1.199 48 A CA 2.308 54.381 52.037 0.060 0.000 0.621 48 A CB -1.064 17.970 19.000 0.057 0.000 0.835 48 A HN 0.638 nan 8.150 nan 0.000 0.445 49 Y N 0.627 120.927 120.300 -0.001 0.000 2.102 49 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 49 Y C 2.587 178.491 175.900 0.006 0.000 1.178 49 Y CA 2.248 60.350 58.100 0.003 0.000 1.146 49 Y CB -0.458 38.004 38.460 0.002 0.000 0.968 49 Y HN 0.316 nan 8.280 nan 0.000 0.504 50 A N 0.174 123.116 122.820 0.203 0.000 1.969 50 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 50 A C 2.334 179.913 177.584 -0.008 0.000 1.169 50 A CA 1.526 53.621 52.037 0.098 0.000 0.635 50 A CB -1.330 17.759 19.000 0.149 0.000 0.810 50 A HN 0.655 nan 8.150 nan 0.000 0.445 51 A N 0.206 123.023 122.820 -0.004 0.000 1.929 51 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 51 A C 2.053 179.610 177.584 -0.045 0.000 1.176 51 A CA 1.472 53.496 52.037 -0.021 0.000 0.628 51 A CB -0.321 18.672 19.000 -0.012 0.000 0.816 51 A HN 0.552 nan 8.150 nan 0.000 0.444 52 K N 0.364 120.720 120.400 -0.072 0.000 1.978 52 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 52 K C 1.771 178.321 176.600 -0.084 0.000 1.049 52 K CA 1.719 57.957 56.287 -0.081 0.000 0.939 52 K CB -0.580 31.848 32.500 -0.119 0.000 0.721 52 K HN 0.583 nan 8.250 nan 0.000 0.441 53 N N 0.793 119.398 118.700 -0.157 0.000 2.055 53 N HA -0.243 4.497 4.740 -0.000 0.000 0.200 53 N C 1.922 177.422 175.510 -0.016 0.000 1.037 53 N CA 2.244 55.215 53.050 -0.132 0.000 0.881 53 N CB -0.648 37.701 38.487 -0.231 0.000 1.075 53 N HN -0.028 nan 8.380 nan 0.000 0.470 54 V N 0.572 120.499 119.914 0.020 0.000 2.278 54 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 54 V C 2.265 178.481 176.094 0.203 0.000 1.062 54 V CA 1.692 64.072 62.300 0.133 0.000 1.038 54 V CB -1.006 30.858 31.823 0.068 0.000 0.646 54 V HN 0.187 nan 8.190 nan 0.000 0.447 55 V N 0.276 120.228 119.914 0.064 0.000 2.261 55 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 55 V C 2.699 178.851 176.094 0.096 0.000 1.047 55 V CA 2.459 64.790 62.300 0.051 0.000 1.015 55 V CB -0.777 31.039 31.823 -0.012 0.000 0.642 55 V HN 0.575 nan 8.190 nan 0.000 0.446 56 S N -0.500 115.225 115.700 0.042 0.000 2.365 56 S HA -0.328 4.142 4.470 -0.000 0.000 0.225 56 S C 1.977 176.600 174.600 0.039 0.000 1.039 56 S CA 1.947 60.160 58.200 0.023 0.000 1.033 56 S CB -0.411 62.777 63.200 -0.019 0.000 0.887 56 S HN 0.675 nan 8.310 nan 0.000 0.447 57 Q N -0.304 119.525 119.800 0.049 0.000 2.124 57 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 57 Q C 1.735 177.717 176.000 -0.029 0.000 0.977 57 Q CA 1.368 57.171 55.803 0.000 0.000 0.850 57 Q CB -0.318 28.409 28.738 -0.018 0.000 0.901 57 Q HN 0.492 nan 8.270 nan 0.000 0.429 58 F N -0.494 119.439 119.950 -0.029 0.000 2.293 58 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 58 F C 2.047 177.833 175.800 -0.024 0.000 1.086 58 F CA 0.567 58.552 58.000 -0.024 0.000 1.375 58 F CB -0.091 38.895 39.000 -0.022 0.000 1.045 58 F HN -0.115 nan 8.300 nan 0.000 0.516 59 V N -1.361 118.628 119.914 0.126 0.000 2.283 59 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 59 V C 2.232 178.335 176.094 0.015 0.000 1.039 59 V CA 2.065 64.400 62.300 0.058 0.000 1.016 59 V CB -0.963 30.882 31.823 0.036 0.000 0.650 59 V HN 0.209 nan 8.190 nan 0.000 0.449 60 S N 1.028 116.725 115.700 -0.005 0.000 2.442 60 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 60 S C 1.996 176.568 174.600 -0.047 0.000 1.007 60 S CA 1.369 59.552 58.200 -0.028 0.000 0.965 60 S CB -0.410 62.768 63.200 -0.036 0.000 0.773 60 S HN 0.807 nan 8.310 nan 0.000 0.504 61 S N 0.826 116.486 115.700 -0.066 0.000 2.584 61 S HA 0.098 4.568 4.470 -0.000 0.000 0.240 61 S C 1.039 175.607 174.600 -0.054 0.000 0.975 61 S CA 0.559 58.702 58.200 -0.095 0.000 0.949 61 S CB -0.504 62.589 63.200 -0.178 0.000 0.761 61 S HN 0.492 nan 8.310 nan 0.000 0.536 62 M N 0.486 120.067 119.600 -0.031 0.000 2.416 62 M HA 0.287 4.767 4.480 -0.000 0.000 0.337 62 M C 0.585 176.869 176.300 -0.025 0.000 1.074 62 M CA -0.179 55.108 55.300 -0.021 0.000 0.968 62 M CB 0.724 33.321 32.600 -0.005 0.000 1.472 62 M HN 0.280 nan 8.290 nan 0.000 0.539 63 S N 0.354 116.036 115.700 -0.031 0.000 3.214 63 S HA 0.472 4.942 4.470 -0.000 0.000 0.182 63 S C 1.124 175.702 174.600 -0.036 0.000 0.728 63 S CA -0.011 58.170 58.200 -0.032 0.000 0.814 63 S CB -0.254 62.928 63.200 -0.030 0.000 0.859 63 S HN 0.408 nan 8.310 nan 0.000 0.647 64 A N 1.074 123.871 122.820 -0.038 0.000 2.311 64 A HA 0.721 5.041 4.320 -0.000 0.000 0.269 64 A C 0.838 178.399 177.584 -0.039 0.000 1.514 64 A CA 0.483 52.497 52.037 -0.038 0.000 0.827 64 A CB -0.388 18.590 19.000 -0.037 0.000 1.358 64 A HN 0.542 nan 8.150 nan 0.000 0.549 65 S N -4.690 110.988 115.700 -0.038 0.000 3.789 65 S HA 0.194 4.664 4.470 -0.000 0.000 0.273 65 S C 0.460 175.040 174.600 -0.033 0.000 1.193 65 S CA 0.358 58.536 58.200 -0.036 0.000 1.917 65 S CB -1.093 62.086 63.200 -0.036 0.000 1.349 65 S HN 1.960 nan 8.310 nan 0.000 0.248 66 A N 0.672 123.473 122.820 -0.032 0.000 2.462 66 A HA 0.455 4.775 4.320 -0.000 0.000 0.261 66 A C -0.689 176.876 177.584 -0.033 0.000 1.323 66 A CA 0.324 52.344 52.037 -0.029 0.000 0.913 66 A CB -0.294 18.690 19.000 -0.026 0.000 1.028 66 A HN 0.386 nan 8.150 nan 0.000 0.511 67 D N -0.159 120.218 120.400 -0.037 0.000 2.441 67 D HA 0.393 5.033 4.640 -0.000 0.000 0.287 67 D C 0.217 176.488 176.300 -0.048 0.000 1.198 67 D CA 0.040 54.014 54.000 -0.044 0.000 0.894 67 D CB 1.224 41.996 40.800 -0.047 0.000 1.070 67 D HN -0.024 nan 8.370 nan 0.000 0.499 68 V N 1.177 121.063 119.914 -0.047 0.000 3.392 68 V HA 0.043 4.163 4.120 -0.000 0.000 0.294 68 V C 2.122 178.186 176.094 -0.051 0.000 1.561 68 V CA -0.085 62.186 62.300 -0.048 0.000 1.056 68 V CB 0.028 31.828 31.823 -0.038 0.000 0.882 68 V HN 0.361 nan 8.190 nan 0.000 0.440 69 L N 1.708 122.900 121.223 -0.052 0.000 2.156 69 L HA -0.364 3.976 4.340 -0.000 0.000 0.248 69 L C 2.117 178.953 176.870 -0.057 0.000 1.108 69 L CA 2.711 57.520 54.840 -0.051 0.000 0.842 69 L CB -0.636 41.388 42.059 -0.057 0.000 0.950 69 L HN 0.504 nan 8.230 nan 0.000 0.441 70 A N -2.314 120.449 122.820 -0.094 0.000 2.790 70 A HA -0.304 4.016 4.320 -0.000 0.000 0.277 70 A C 1.271 178.831 177.584 -0.040 0.000 1.435 70 A CA 1.573 53.540 52.037 -0.116 0.000 0.877 70 A CB -1.282 17.657 19.000 -0.102 0.000 1.007 70 A HN 0.496 nan 8.150 nan 0.000 0.613 71 M N -1.032 118.561 119.600 -0.011 0.000 2.087 71 M HA 0.049 4.529 4.480 -0.000 0.000 0.233 71 M C 2.032 178.407 176.300 0.126 0.000 1.211 71 M CA 2.201 57.527 55.300 0.044 0.000 1.106 71 M CB -1.041 31.575 32.600 0.026 0.000 1.125 71 M HN 1.057 nan 8.290 nan 0.000 0.438 72 S N 0.340 116.113 115.700 0.122 0.000 4.121 72 S HA -0.343 4.127 4.470 -0.000 0.000 0.536 72 S C 0.696 175.420 174.600 0.206 0.000 1.276 72 S CA 2.455 60.790 58.200 0.225 0.000 3.653 72 S CB -1.177 62.284 63.200 0.434 0.000 1.971 72 S HN 0.580 nan 8.310 nan 0.000 0.457 73 K N 1.120 121.729 120.400 0.348 0.000 3.003 73 K HA -0.183 4.137 4.320 -0.000 0.000 0.257 73 K C 0.101 176.614 176.600 -0.144 0.000 0.958 73 K CA 0.699 57.029 56.287 0.072 0.000 0.707 73 K CB -1.702 30.834 32.500 0.060 0.000 1.279 73 K HN 0.648 nan 8.250 nan 0.000 0.479 74 I N 1.774 122.211 120.570 -0.222 0.000 2.906 74 I HA -0.150 4.020 4.170 -0.000 0.000 0.302 74 I C 0.486 176.390 176.117 -0.355 0.000 1.220 74 I CA 0.765 61.900 61.300 -0.276 0.000 1.441 74 I CB 0.281 38.109 38.000 -0.287 0.000 1.336 74 I HN 0.113 nan 8.210 nan 0.000 0.565 75 E N 8.276 128.303 120.200 -0.288 0.000 2.146 75 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 75 E C -0.863 175.526 176.600 -0.351 0.000 0.989 75 E CA -0.432 55.798 56.400 -0.284 0.000 0.799 75 E CB 1.504 31.091 29.700 -0.188 0.000 1.088 75 E HN 0.498 nan 8.360 nan 0.000 0.397 76 I N 2.958 123.287 120.570 -0.400 0.000 2.378 76 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 76 I C 0.136 176.092 176.117 -0.269 0.000 0.992 76 I CA -0.781 60.264 61.300 -0.425 0.000 1.154 76 I CB 1.499 39.169 38.000 -0.551 0.000 1.315 76 I HN 0.294 nan 8.210 nan 0.000 0.448 77 K N 6.252 126.556 120.400 -0.161 0.000 2.336 77 K HA 0.190 4.510 4.320 -0.000 0.000 0.290 77 K C 0.761 177.305 176.600 -0.094 0.000 1.067 77 K CA -0.155 56.073 56.287 -0.097 0.000 0.962 77 K CB 0.467 32.949 32.500 -0.030 0.000 1.008 77 K HN 0.648 nan 8.250 nan 0.000 0.467 78 L N 2.706 123.819 121.223 -0.184 0.000 2.129 78 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 78 L C 1.450 178.327 176.870 0.012 0.000 1.087 78 L CA 1.428 56.089 54.840 -0.299 0.000 0.757 78 L CB -0.254 41.529 42.059 -0.460 0.000 0.896 78 L HN 0.633 nan 8.230 nan 0.000 0.434 79 S N -1.830 113.915 115.700 0.076 0.000 2.768 79 S HA 0.082 4.552 4.470 -0.000 0.000 0.246 79 S C 0.489 175.181 174.600 0.154 0.000 1.006 79 S CA -0.265 58.032 58.200 0.162 0.000 1.075 79 S CB -0.081 63.193 63.200 0.123 0.000 0.786 79 S HN 0.267 nan 8.310 nan 0.000 0.468 80 D N 1.373 121.872 120.400 0.165 0.000 2.441 80 D HA 0.298 4.938 4.640 -0.000 0.000 0.210 80 D C 0.006 176.423 176.300 0.195 0.000 1.102 80 D CA 0.162 54.255 54.000 0.155 0.000 0.840 80 D CB 0.491 41.381 40.800 0.150 0.000 0.990 80 D HN 0.467 nan 8.370 nan 0.000 0.505 81 I N 2.944 123.688 120.570 0.290 0.000 2.420 81 I HA 0.275 4.445 4.170 -0.000 0.000 0.282 81 I C -2.321 174.049 176.117 0.422 0.000 1.019 81 I CA -1.959 59.545 61.300 0.340 0.000 1.130 81 I CB 2.092 40.368 38.000 0.460 0.000 1.262 81 I HN -0.310 nan 8.210 nan 0.000 0.454 82 P HA 0.077 nan 4.420 nan 0.000 0.273 82 P C -0.306 176.959 177.300 -0.059 0.000 1.250 82 P CA -0.371 62.803 63.100 0.124 0.000 0.793 82 P CB 0.732 32.459 31.700 0.045 0.000 1.011 83 E N -0.142 119.851 120.200 -0.344 0.000 2.498 83 E HA 0.176 4.526 4.350 -0.000 0.000 0.252 83 E C 0.917 177.356 176.600 -0.268 0.000 1.025 83 E CA 1.012 57.078 56.400 -0.558 0.000 0.938 83 E CB -0.617 28.813 29.700 -0.450 0.000 0.947 83 E HN 0.816 nan 8.360 nan 0.000 0.478 84 G N 3.786 112.450 108.800 -0.227 0.000 2.138 84 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.193 84 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.193 84 G C 0.053 174.913 174.900 -0.067 0.000 0.998 84 G CA 0.061 45.085 45.100 -0.127 0.000 0.668 84 G HN 0.443 nan 8.290 nan 0.000 0.516 85 K N 0.114 120.501 120.400 -0.022 0.000 2.324 85 K HA 0.469 4.789 4.320 -0.000 0.000 0.253 85 K C -0.744 175.886 176.600 0.050 0.000 0.932 85 K CA -0.869 55.425 56.287 0.012 0.000 0.799 85 K CB 1.021 33.540 32.500 0.031 0.000 1.154 85 K HN 0.090 nan 8.250 nan 0.000 0.425 86 N N 3.959 122.665 118.700 0.011 0.000 2.521 86 N HA 0.100 4.840 4.740 -0.000 0.000 0.236 86 N C -0.828 174.684 175.510 0.004 0.000 1.067 86 N CA -0.473 52.579 53.050 0.004 0.000 0.939 86 N CB 0.371 38.799 38.487 -0.097 0.000 1.201 86 N HN 0.382 nan 8.380 nan 0.000 0.511 87 M N 4.346 124.003 119.600 0.094 0.000 2.077 87 M HA 0.451 4.931 4.480 -0.000 0.000 0.348 87 M C -0.914 175.423 176.300 0.061 0.000 1.252 87 M CA -0.976 54.351 55.300 0.046 0.000 1.096 87 M CB 0.286 32.947 32.600 0.102 0.000 1.568 87 M HN 0.502 nan 8.290 nan 0.000 0.456 88 A N 5.723 128.531 122.820 -0.019 0.000 2.276 88 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 88 A C -1.144 176.354 177.584 -0.144 0.000 1.235 88 A CA -0.339 51.789 52.037 0.151 0.000 0.867 88 A CB -0.102 19.093 19.000 0.326 0.000 1.137 88 A HN 0.785 nan 8.150 nan 0.000 0.527 89 F N 0.865 120.900 119.950 0.142 0.000 2.575 89 F HA 0.508 5.035 4.527 -0.000 0.000 0.330 89 F C 0.610 176.454 175.800 0.075 0.000 1.056 89 F CA -0.601 57.447 58.000 0.080 0.000 0.964 89 F CB 2.027 41.051 39.000 0.041 0.000 1.258 89 F HN 0.505 nan 8.300 nan 0.000 0.484 90 K N 1.770 122.349 120.400 0.298 0.000 2.253 90 K HA 0.251 4.571 4.320 -0.000 0.000 0.277 90 K C -1.924 174.833 176.600 0.261 0.000 1.053 90 K CA -0.396 56.007 56.287 0.193 0.000 0.892 90 K CB 0.784 33.356 32.500 0.120 0.000 1.102 90 K HN 0.653 nan 8.250 nan 0.000 0.469 91 W N 5.773 127.071 121.300 -0.003 0.000 2.830 91 W HA 0.318 4.978 4.660 -0.000 0.000 0.335 91 W C -0.627 175.867 176.519 -0.042 0.000 1.043 91 W CA -0.747 56.582 57.345 -0.027 0.000 1.239 91 W CB 0.785 30.220 29.460 -0.042 0.000 1.378 91 W HN 0.819 nan 8.180 nan 0.000 0.456 92 R N 4.383 124.625 120.500 -0.430 0.000 3.531 92 R HA -0.193 4.147 4.340 -0.000 0.000 0.280 92 R C 1.194 177.325 176.300 -0.283 0.000 1.130 92 R CA 1.303 57.108 56.100 -0.491 0.000 0.757 92 R CB -1.733 28.045 30.300 -0.870 0.000 1.218 92 R HN 1.533 nan 8.270 nan 0.000 0.454 93 G N -0.539 108.171 108.800 -0.150 0.000 2.220 93 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.269 93 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.269 93 G C 0.068 174.909 174.900 -0.099 0.000 0.977 93 G CA 0.950 45.991 45.100 -0.098 0.000 0.634 93 G HN 0.251 nan 8.290 nan 0.000 0.539 94 K N 1.184 121.502 120.400 -0.136 0.000 2.211 94 K HA 0.429 4.749 4.320 -0.000 0.000 0.275 94 K C -2.676 173.885 176.600 -0.065 0.000 1.024 94 K CA -2.065 54.146 56.287 -0.127 0.000 0.887 94 K CB 1.741 34.129 32.500 -0.187 0.000 1.084 94 K HN 0.012 nan 8.250 nan 0.000 0.463 95 P HA -0.006 nan 4.420 nan 0.000 0.263 95 P C -0.668 176.480 177.300 -0.253 0.000 1.195 95 P CA -0.241 62.764 63.100 -0.158 0.000 0.762 95 P CB 0.365 31.911 31.700 -0.257 0.000 0.799 96 L N 5.673 126.856 121.223 -0.066 0.000 2.313 96 L HA 0.560 4.900 4.340 -0.000 0.000 0.283 96 L C -1.316 175.617 176.870 0.105 0.000 1.013 96 L CA -0.404 54.438 54.840 0.004 0.000 0.816 96 L CB 0.304 42.477 42.059 0.189 0.000 1.236 96 L HN 0.085 nan 8.230 nan 0.000 0.419 97 F N 4.993 124.966 119.950 0.038 0.000 2.415 97 F HA 0.592 5.119 4.527 -0.000 0.000 0.348 97 F C 0.008 175.838 175.800 0.051 0.000 1.119 97 F CA -1.006 57.019 58.000 0.041 0.000 1.069 97 F CB 1.757 40.739 39.000 -0.030 0.000 1.124 97 F HN 0.085 nan 8.300 nan 0.000 0.472 98 V N 4.715 124.820 119.914 0.318 0.000 2.483 98 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 98 V C -0.393 175.909 176.094 0.346 0.000 1.027 98 V CA -0.895 61.552 62.300 0.244 0.000 0.855 98 V CB 1.996 33.910 31.823 0.150 0.000 0.995 98 V HN 0.700 nan 8.190 nan 0.000 0.424 99 R N 2.714 123.445 120.500 0.386 0.000 2.480 99 R HA 0.474 4.814 4.340 -0.000 0.000 0.306 99 R C -0.858 175.540 176.300 0.163 0.000 0.958 99 R CA -0.673 55.603 56.100 0.293 0.000 0.861 99 R CB 1.263 31.685 30.300 0.204 0.000 1.171 99 R HN 0.903 nan 8.270 nan 0.000 0.445 100 H N 4.392 123.350 119.070 -0.186 0.000 2.705 100 H HA 0.258 4.814 4.556 -0.000 0.000 0.291 100 H C -0.359 174.734 175.328 -0.391 0.000 1.085 100 H CA -0.634 54.973 56.048 -0.735 0.000 1.357 100 H CB 0.572 29.956 29.762 -0.630 0.000 1.419 100 H HN 0.350 nan 8.280 nan 0.000 0.462 101 R N 3.017 123.407 120.500 -0.182 0.000 2.428 101 R HA 0.182 4.522 4.340 -0.000 0.000 0.294 101 R C 0.084 176.277 176.300 -0.179 0.000 1.000 101 R CA -0.753 55.263 56.100 -0.139 0.000 0.960 101 R CB 1.169 31.419 30.300 -0.084 0.000 1.076 101 R HN 0.585 nan 8.270 nan 0.000 0.475 102 T N -1.438 113.017 114.554 -0.165 0.000 2.868 102 T HA 0.060 4.410 4.350 -0.000 0.000 0.292 102 T C 1.232 175.868 174.700 -0.108 0.000 1.028 102 T CA -0.816 61.187 62.100 -0.163 0.000 1.059 102 T CB 1.492 70.278 68.868 -0.137 0.000 0.991 102 T HN 0.661 nan 8.240 nan 0.000 0.531 103 K N 1.026 121.370 120.400 -0.093 0.000 2.044 103 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 103 K C 2.225 178.798 176.600 -0.046 0.000 1.049 103 K CA 2.001 58.252 56.287 -0.060 0.000 0.927 103 K CB -0.318 32.152 32.500 -0.049 0.000 0.713 103 K HN 0.778 nan 8.250 nan 0.000 0.443 104 K N 0.733 121.104 120.400 -0.050 0.000 2.173 104 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 104 K C 1.563 178.142 176.600 -0.034 0.000 1.046 104 K CA 2.068 58.332 56.287 -0.039 0.000 0.929 104 K CB 0.004 32.478 32.500 -0.044 0.000 0.720 104 K HN 0.312 nan 8.250 nan 0.000 0.453 105 E N 0.088 120.262 120.200 -0.044 0.000 2.170 105 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 105 E C 1.962 178.548 176.600 -0.023 0.000 0.981 105 E CA 0.722 57.101 56.400 -0.036 0.000 0.830 105 E CB 0.069 29.738 29.700 -0.052 0.000 0.775 105 E HN 0.377 nan 8.360 nan 0.000 0.470 106 I N 1.552 122.108 120.570 -0.024 0.000 2.315 106 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 106 I C 1.554 177.670 176.117 -0.002 0.000 1.117 106 I CA 0.906 62.201 61.300 -0.008 0.000 1.404 106 I CB -0.201 37.794 38.000 -0.008 0.000 1.071 106 I HN -0.002 nan 8.210 nan 0.000 0.419 107 D N 0.426 120.823 120.400 -0.005 0.000 2.144 107 D HA -0.207 4.433 4.640 -0.000 0.000 0.200 107 D C 2.119 178.419 176.300 0.001 0.000 0.978 107 D CA 1.040 55.041 54.000 0.001 0.000 0.833 107 D CB -0.186 40.613 40.800 -0.002 0.000 0.961 107 D HN 0.373 nan 8.370 nan 0.000 0.470 108 Q N 0.018 119.818 119.800 -0.001 0.000 2.172 108 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 108 Q C 1.612 177.617 176.000 0.007 0.000 0.964 108 Q CA 0.868 56.676 55.803 0.009 0.000 0.855 108 Q CB 0.323 29.069 28.738 0.013 0.000 0.918 108 Q HN 0.009 nan 8.270 nan 0.000 0.444 109 E N -0.244 119.951 120.200 -0.008 0.000 2.112 109 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 109 E C 1.635 178.178 176.600 -0.094 0.000 0.979 109 E CA 1.013 57.394 56.400 -0.032 0.000 0.814 109 E CB -0.044 29.644 29.700 -0.020 0.000 0.762 109 E HN 0.415 nan 8.360 nan 0.000 0.460 110 A N 0.629 123.402 122.820 -0.079 0.000 2.067 110 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 110 A C 2.075 179.627 177.584 -0.054 0.000 1.156 110 A CA 1.253 53.220 52.037 -0.117 0.000 0.683 110 A CB -0.081 18.927 19.000 0.013 0.000 0.808 110 A HN 0.170 nan 8.150 nan 0.000 0.455 111 A N -0.663 122.147 122.820 -0.018 0.000 2.275 111 A HA 0.470 4.790 4.320 -0.000 0.000 0.212 111 A C 0.628 178.217 177.584 0.008 0.000 1.201 111 A CA -0.026 52.018 52.037 0.011 0.000 0.843 111 A CB -0.260 18.751 19.000 0.018 0.000 0.873 111 A HN 0.182 nan 8.150 nan 0.000 0.492 112 V N 1.711 121.614 119.914 -0.019 0.000 2.614 112 V HA 0.037 4.157 4.120 -0.000 0.000 0.291 112 V C 0.561 176.650 176.094 -0.007 0.000 1.049 112 V CA -0.586 61.709 62.300 -0.009 0.000 1.038 112 V CB 1.026 32.831 31.823 -0.031 0.000 0.980 112 V HN 0.446 nan 8.190 nan 0.000 0.481 113 E N 3.738 123.944 120.200 0.011 0.000 2.734 113 E HA -0.069 4.281 4.350 -0.000 0.000 0.235 113 E C 1.095 177.703 176.600 0.012 0.000 1.107 113 E CA 0.119 56.530 56.400 0.017 0.000 0.951 113 E CB 0.654 30.366 29.700 0.020 0.000 0.955 113 E HN 0.554 nan 8.360 nan 0.000 0.515 114 V N 3.637 123.572 119.914 0.035 0.000 2.219 114 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 114 V C 2.287 178.403 176.094 0.037 0.000 1.053 114 V CA 2.495 64.826 62.300 0.052 0.000 1.009 114 V CB -0.660 31.226 31.823 0.105 0.000 0.636 114 V HN 0.717 nan 8.190 nan 0.000 0.445 115 S N -1.116 114.605 115.700 0.034 0.000 2.607 115 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 115 S C 1.632 176.242 174.600 0.016 0.000 0.969 115 S CA 0.419 58.635 58.200 0.026 0.000 0.927 115 S CB -0.179 63.036 63.200 0.025 0.000 0.772 115 S HN 0.573 nan 8.310 nan 0.000 0.533 116 Q N 0.716 120.523 119.800 0.011 0.000 2.451 116 Q HA 0.331 4.671 4.340 -0.000 0.000 0.206 116 Q C 0.427 176.423 176.000 -0.008 0.000 0.947 116 Q CA 0.138 55.943 55.803 0.004 0.000 0.937 116 Q CB -0.265 28.476 28.738 0.005 0.000 1.025 116 Q HN 0.606 nan 8.270 nan 0.000 0.511 117 L N 0.456 121.673 121.223 -0.010 0.000 2.452 117 L HA 0.136 4.476 4.340 -0.000 0.000 0.267 117 L C 1.909 178.777 176.870 -0.004 0.000 1.188 117 L CA -0.071 54.758 54.840 -0.018 0.000 0.821 117 L CB 0.482 42.533 42.059 -0.013 0.000 1.102 117 L HN -0.023 nan 8.230 nan 0.000 0.470 118 R N 0.447 120.944 120.500 -0.005 0.000 2.090 118 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 118 R C -0.096 176.216 176.300 0.020 0.000 1.110 118 R CA 1.021 57.125 56.100 0.006 0.000 0.973 118 R CB 0.238 30.540 30.300 0.004 0.000 0.869 118 R HN 0.666 nan 8.270 nan 0.000 0.440 119 D N 1.064 121.480 120.400 0.026 0.000 2.446 119 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 119 D C -2.516 173.806 176.300 0.036 0.000 1.137 119 D CA -2.558 51.464 54.000 0.037 0.000 0.890 119 D CB 1.494 42.325 40.800 0.052 0.000 1.071 119 D HN 0.045 nan 8.370 nan 0.000 0.528 120 P HA 0.039 nan 4.420 nan 0.000 0.263 120 P C -0.807 176.526 177.300 0.054 0.000 1.247 120 P CA 0.131 63.255 63.100 0.039 0.000 0.876 120 P CB 0.320 32.042 31.700 0.037 0.000 0.928 121 Q N 1.711 121.548 119.800 0.061 0.000 2.263 121 Q HA 0.177 4.517 4.340 -0.000 0.000 0.262 121 Q C -0.567 175.492 176.000 0.099 0.000 0.984 121 Q CA -0.549 55.305 55.803 0.084 0.000 0.813 121 Q CB 1.947 30.731 28.738 0.078 0.000 1.299 121 Q HN 0.563 nan 8.270 nan 0.000 0.428 122 H N 2.345 121.437 119.070 0.037 0.000 2.803 122 H HA -0.041 4.515 4.556 -0.000 0.000 0.330 122 H C 0.564 175.922 175.328 0.050 0.000 1.057 122 H CA 0.962 57.033 56.048 0.038 0.000 1.458 122 H CB 1.096 30.878 29.762 0.033 0.000 1.470 122 H HN 0.853 nan 8.280 nan 0.000 0.560 123 D N 3.624 123.913 120.400 -0.185 0.000 2.292 123 D HA -0.195 4.445 4.640 -0.000 0.000 0.205 123 D C 1.797 178.159 176.300 0.105 0.000 0.994 123 D CA 1.181 55.160 54.000 -0.035 0.000 0.897 123 D CB 0.078 40.819 40.800 -0.098 0.000 0.907 123 D HN 0.599 nan 8.370 nan 0.000 0.467 124 L N -0.106 121.268 121.223 0.251 0.000 2.478 124 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 124 L C 1.688 178.660 176.870 0.170 0.000 1.140 124 L CA 0.796 55.781 54.840 0.241 0.000 0.842 124 L CB -0.226 42.005 42.059 0.288 0.000 0.953 124 L HN 0.237 nan 8.230 nan 0.000 0.452 125 E N -0.808 119.491 120.200 0.165 0.000 2.465 125 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 125 E C 1.227 177.892 176.600 0.108 0.000 1.028 125 E CA -0.169 56.297 56.400 0.111 0.000 0.899 125 E CB 0.285 30.040 29.700 0.092 0.000 1.032 125 E HN 0.414 nan 8.360 nan 0.000 0.468 126 R N 0.671 121.251 120.500 0.134 0.000 2.404 126 R HA 0.198 4.538 4.340 -0.000 0.000 0.237 126 R C 0.346 176.775 176.300 0.215 0.000 0.907 126 R CA 0.304 56.496 56.100 0.155 0.000 1.063 126 R CB 1.465 31.852 30.300 0.145 0.000 1.134 126 R HN 0.122 nan 8.270 nan 0.000 0.529 127 V N -3.159 116.880 119.914 0.208 0.000 3.159 127 V HA 0.423 4.543 4.120 -0.000 0.000 0.308 127 V C 0.026 176.251 176.094 0.217 0.000 1.190 127 V CA -1.124 61.350 62.300 0.290 0.000 1.037 127 V CB 2.768 34.758 31.823 0.278 0.000 1.060 127 V HN -0.152 nan 8.190 nan 0.000 0.437 128 K N -0.354 120.217 120.400 0.284 0.000 2.306 128 K HA 0.353 4.673 4.320 -0.000 0.000 0.200 128 K C 0.338 177.040 176.600 0.170 0.000 1.083 128 K CA 0.188 56.593 56.287 0.197 0.000 0.959 128 K CB 0.449 33.062 32.500 0.189 0.000 0.994 128 K HN 0.572 nan 8.250 nan 0.000 0.492 129 K N 1.744 122.282 120.400 0.229 0.000 2.347 129 K HA 0.183 4.503 4.320 -0.000 0.000 0.262 129 K C -2.315 174.386 176.600 0.169 0.000 1.052 129 K CA -2.011 54.326 56.287 0.082 0.000 0.946 129 K CB 1.680 34.074 32.500 -0.177 0.000 1.220 129 K HN -0.226 nan 8.250 nan 0.000 0.450 130 P HA -0.274 nan 4.420 nan 0.000 0.219 130 P C 0.705 178.031 177.300 0.043 0.000 1.147 130 P CA 1.327 64.479 63.100 0.086 0.000 0.821 130 P CB 0.240 31.973 31.700 0.055 0.000 0.771 131 E N -2.069 118.129 120.200 -0.004 0.000 2.481 131 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 131 E C -0.251 176.111 176.600 -0.397 0.000 1.047 131 E CA 0.365 56.654 56.400 -0.185 0.000 0.867 131 E CB -0.254 29.312 29.700 -0.223 0.000 0.858 131 E HN 0.342 nan 8.360 nan 0.000 0.513 132 W N 0.643 122.015 121.300 0.120 0.000 2.647 132 W HA 0.434 5.094 4.660 -0.000 0.000 0.328 132 W C -1.131 175.509 176.519 0.201 0.000 1.018 132 W CA -0.910 56.536 57.345 0.169 0.000 1.245 132 W CB 1.897 31.534 29.460 0.295 0.000 1.356 132 W HN -0.253 nan 8.180 nan 0.000 0.443 133 V N 6.375 126.511 119.914 0.370 0.000 2.384 133 V HA 0.536 4.656 4.120 -0.000 0.000 0.287 133 V C -0.436 175.751 176.094 0.155 0.000 1.020 133 V CA -0.760 61.700 62.300 0.268 0.000 0.850 133 V CB 0.770 32.732 31.823 0.231 0.000 0.987 133 V HN 0.444 nan 8.190 nan 0.000 0.436 134 I N 8.198 128.722 120.570 -0.077 0.000 2.330 134 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 134 I C -0.531 175.529 176.117 -0.094 0.000 1.001 134 I CA -0.284 60.834 61.300 -0.302 0.000 1.193 134 I CB 1.205 38.551 38.000 -1.090 0.000 1.345 134 I HN 0.390 nan 8.210 nan 0.000 0.461 135 L N 6.393 127.628 121.223 0.019 0.000 2.333 135 L HA 0.599 4.939 4.340 -0.000 0.000 0.263 135 L C -0.310 176.544 176.870 -0.026 0.000 1.014 135 L CA -0.933 53.927 54.840 0.035 0.000 0.820 135 L CB 2.783 44.874 42.059 0.053 0.000 1.352 135 L HN 0.394 nan 8.230 nan 0.000 0.421 136 I N 1.181 121.721 120.570 -0.051 0.000 2.352 136 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 136 I C 1.194 177.104 176.117 -0.344 0.000 1.036 136 I CA -0.057 61.178 61.300 -0.108 0.000 1.336 136 I CB 1.252 39.248 38.000 -0.006 0.000 1.407 136 I HN 0.804 nan 8.210 nan 0.000 0.497 137 G N 6.311 114.702 108.800 -0.683 0.000 3.337 137 G HA2 0.193 4.153 3.960 -0.000 0.000 0.226 137 G HA3 0.193 4.153 3.960 -0.000 0.000 0.226 137 G C 0.153 174.765 174.900 -0.481 0.000 1.295 137 G CA 0.060 44.502 45.100 -1.098 0.000 1.427 137 G HN 0.380 nan 8.290 nan 0.000 0.535 138 V N 0.492 120.225 119.914 -0.301 0.000 2.407 138 V HA 0.205 4.325 4.120 -0.000 0.000 0.291 138 V C 0.450 176.470 176.094 -0.124 0.000 1.018 138 V CA -1.513 60.687 62.300 -0.167 0.000 0.842 138 V CB 1.193 32.941 31.823 -0.126 0.000 0.996 138 V HN 0.363 nan 8.190 nan 0.000 0.426 139 C N 4.727 123.992 119.300 -0.058 0.000 2.662 139 C HA 0.225 4.685 4.460 -0.000 0.000 0.420 139 C C 2.054 177.107 174.990 0.106 0.000 1.314 139 C CA 0.635 59.680 59.018 0.045 0.000 1.963 139 C CB 0.608 28.458 27.740 0.183 0.000 2.686 139 C HN 1.034 nan 8.230 nan 0.000 0.609 140 T N 1.545 116.208 114.554 0.182 0.000 3.160 140 T HA -0.025 4.325 4.350 -0.000 0.000 0.257 140 T C 1.256 176.070 174.700 0.189 0.000 1.147 140 T CA 1.313 63.505 62.100 0.154 0.000 1.064 140 T CB -0.541 68.421 68.868 0.157 0.000 0.949 140 T HN 0.934 nan 8.240 nan 0.000 0.526 141 H N 1.175 120.307 119.070 0.103 0.000 2.342 141 H HA 0.316 4.872 4.556 -0.000 0.000 0.334 141 H C 0.668 176.014 175.328 0.029 0.000 1.207 141 H CA 0.325 56.409 56.048 0.060 0.000 1.810 141 H CB 0.033 29.842 29.762 0.079 0.000 1.530 141 H HN 0.238 nan 8.280 nan 0.000 0.618 142 L N 1.183 122.321 121.223 -0.142 0.000 3.034 142 L HA 0.244 4.584 4.340 -0.000 0.000 0.245 142 L C 0.863 177.720 176.870 -0.022 0.000 1.295 142 L CA 0.322 55.054 54.840 -0.180 0.000 1.068 142 L CB 0.976 42.891 42.059 -0.241 0.000 1.426 142 L HN 0.812 nan 8.230 nan 0.000 0.531 143 G N -0.434 108.370 108.800 0.006 0.000 2.203 143 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 143 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 143 G C 0.397 175.299 174.900 0.002 0.000 1.012 143 G CA 0.312 45.411 45.100 -0.002 0.000 0.749 143 G HN 0.465 nan 8.290 nan 0.000 0.512 144 c N -1.152 117.473 118.600 0.041 0.000 2.480 144 c HA 0.631 5.201 4.570 -0.000 0.000 0.344 144 c C 1.111 175.202 174.090 0.002 0.000 1.380 144 c CA -0.116 56.229 56.329 0.027 0.000 2.386 144 c CB 1.126 43.668 42.510 0.052 0.000 2.210 144 c HN 0.531 nan 8.230 nan 0.000 0.640 145 V N 3.846 123.762 119.914 0.003 0.000 2.313 145 V HA 0.295 4.415 4.120 -0.000 0.000 0.278 145 V C -2.170 173.979 176.094 0.090 0.000 1.017 145 V CA -1.086 61.224 62.300 0.016 0.000 0.823 145 V CB 1.069 32.903 31.823 0.018 0.000 1.010 145 V HN 0.781 nan 8.190 nan 0.000 0.443 146 P HA 0.230 nan 4.420 nan 0.000 0.267 146 P C -0.071 177.341 177.300 0.188 0.000 1.205 146 P CA -0.059 63.130 63.100 0.149 0.000 0.765 146 P CB 0.512 32.267 31.700 0.091 0.000 0.828 147 I N 2.004 122.668 120.570 0.157 0.000 2.556 147 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 147 I C 0.979 177.199 176.117 0.172 0.000 1.114 147 I CA -0.457 60.930 61.300 0.145 0.000 1.418 147 I CB 0.656 38.743 38.000 0.145 0.000 1.394 147 I HN 0.385 nan 8.210 nan 0.000 0.552 148 A N 6.407 129.267 122.820 0.067 0.000 2.488 148 A HA 0.134 4.454 4.320 -0.000 0.000 0.249 148 A C 0.701 178.300 177.584 0.025 0.000 1.083 148 A CA -0.143 51.918 52.037 0.039 0.000 0.768 148 A CB -0.087 18.861 19.000 -0.088 0.000 1.017 148 A HN 0.919 nan 8.150 nan 0.000 0.496 149 N N -0.799 117.890 118.700 -0.018 0.000 2.681 149 N HA -0.150 4.590 4.740 -0.000 0.000 0.259 149 N C -0.367 175.150 175.510 0.013 0.000 1.066 149 N CA 1.199 54.229 53.050 -0.034 0.000 0.717 149 N CB -1.088 37.371 38.487 -0.047 0.000 0.885 149 N HN 1.395 nan 8.380 nan 0.000 0.547 150 A N -0.325 122.530 122.820 0.059 0.000 2.549 150 A HA 0.921 5.241 4.320 -0.000 0.000 0.297 150 A C 0.555 178.184 177.584 0.075 0.000 1.061 150 A CA 0.342 52.415 52.037 0.060 0.000 0.690 150 A CB 1.920 21.002 19.000 0.137 0.000 1.287 150 A HN 1.237 nan 8.150 nan 0.000 0.402 151 G N 0.798 109.585 108.800 -0.021 0.000 2.462 151 G HA2 0.131 4.091 3.960 -0.000 0.000 0.685 151 G HA3 0.131 4.091 3.960 -0.000 0.000 0.685 151 G C -0.251 174.690 174.900 0.068 0.000 1.295 151 G CA 0.233 45.401 45.100 0.114 0.000 0.941 151 G HN 0.657 nan 8.290 nan 0.000 0.554 152 D N -0.592 119.849 120.400 0.068 0.000 2.264 152 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 152 D C 1.609 177.532 176.300 -0.629 0.000 0.966 152 D CA 1.265 55.040 54.000 -0.376 0.000 0.864 152 D CB -0.091 40.326 40.800 -0.638 0.000 0.933 152 D HN 0.281 nan 8.370 nan 0.000 0.499 153 F N -0.747 119.241 119.950 0.064 0.000 2.708 153 F HA 0.312 4.839 4.527 -0.000 0.000 0.300 153 F C 1.561 177.361 175.800 -0.000 0.000 1.118 153 F CA -0.453 57.569 58.000 0.035 0.000 1.307 153 F CB 0.485 39.523 39.000 0.062 0.000 0.986 153 F HN -0.140 nan 8.300 nan 0.000 0.522 154 G N 1.159 109.994 108.800 0.058 0.000 2.422 154 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.301 154 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.301 154 G C 0.913 175.775 174.900 -0.063 0.000 0.981 154 G CA 0.576 45.671 45.100 -0.008 0.000 0.994 154 G HN 0.682 nan 8.290 nan 0.000 0.514 155 G N -1.097 107.661 108.800 -0.071 0.000 2.449 155 G HA2 0.586 4.546 3.960 -0.000 0.000 0.192 155 G HA3 0.586 4.546 3.960 -0.000 0.000 0.192 155 G C -0.136 174.458 174.900 -0.511 0.000 1.776 155 G CA 0.034 44.897 45.100 -0.394 0.000 0.699 155 G HN 0.511 nan 8.290 nan 0.000 0.745 156 Y N -1.654 118.789 120.300 0.239 0.000 2.609 156 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 156 Y C -1.477 174.663 175.900 0.399 0.000 1.058 156 Y CA -1.268 56.987 58.100 0.257 0.000 1.055 156 Y CB 2.294 40.879 38.460 0.209 0.000 1.292 156 Y HN 0.387 nan 8.280 nan 0.000 0.476 157 Y N 1.045 121.551 120.300 0.343 0.000 2.323 157 Y HA 0.477 5.027 4.550 -0.000 0.000 0.322 157 Y C -1.404 174.583 175.900 0.144 0.000 1.133 157 Y CA -1.616 56.554 58.100 0.117 0.000 1.093 157 Y CB 0.901 39.303 38.460 -0.097 0.000 1.203 157 Y HN 0.957 nan 8.280 nan 0.000 0.427 158 C N 10.229 129.395 119.300 -0.224 0.000 2.555 158 C HA 0.359 4.819 4.460 -0.000 0.000 0.385 158 C C -0.996 173.527 174.990 -0.778 0.000 1.296 158 C CA -1.542 57.323 59.018 -0.255 0.000 1.757 158 C CB 0.169 27.954 27.740 0.075 0.000 2.445 158 C HN 0.798 nan 8.230 nan 0.000 0.571 159 P HA -0.014 nan 4.420 nan 0.000 0.233 159 P C 1.664 178.753 177.300 -0.351 0.000 1.167 159 P CA 0.932 63.724 63.100 -0.513 0.000 0.770 159 P CB -0.091 31.503 31.700 -0.176 0.000 0.837 160 c N -0.243 118.156 118.600 -0.335 0.000 2.388 160 c HA -0.143 4.427 4.570 -0.000 0.000 0.277 160 c C 1.709 175.226 174.090 -0.955 0.000 1.210 160 c CA 1.536 57.550 56.329 -0.524 0.000 1.743 160 c CB -1.882 40.464 42.510 -0.272 0.000 2.047 160 c HN 0.414 nan 8.230 nan 0.000 0.458 161 H N -2.357 116.700 119.070 -0.021 0.000 2.904 161 H HA 0.363 4.919 4.556 -0.000 0.000 0.242 161 H C 0.791 176.104 175.328 -0.025 0.000 1.193 161 H CA 0.491 56.543 56.048 0.008 0.000 0.946 161 H CB -0.330 29.474 29.762 0.070 0.000 2.135 161 H HN 0.422 nan 8.280 nan 0.000 0.652 162 G N 1.115 109.884 108.800 -0.051 0.000 2.289 162 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 162 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 162 G C -0.236 174.720 174.900 0.093 0.000 1.089 162 G CA 0.268 45.436 45.100 0.114 0.000 0.939 162 G HN 0.334 nan 8.290 nan 0.000 0.499 163 S N 1.014 116.638 115.700 -0.125 0.000 2.430 163 S HA 0.411 4.881 4.470 -0.000 0.000 0.289 163 S C 0.188 174.647 174.600 -0.234 0.000 1.143 163 S CA -0.552 57.530 58.200 -0.196 0.000 1.067 163 S CB 0.504 63.504 63.200 -0.334 0.000 0.964 163 S HN 0.429 nan 8.310 nan 0.000 0.485 164 H N 3.259 122.285 119.070 -0.072 0.000 2.640 164 H HA 0.243 4.799 4.556 -0.000 0.000 0.297 164 H C -0.822 174.488 175.328 -0.030 0.000 1.073 164 H CA -0.079 56.049 56.048 0.133 0.000 1.305 164 H CB 0.426 30.350 29.762 0.270 0.000 1.404 164 H HN 0.547 nan 8.280 nan 0.000 0.459 165 Y N 1.589 122.098 120.300 0.349 0.000 2.453 165 Y HA 0.059 4.609 4.550 -0.000 0.000 0.326 165 Y C 0.951 176.998 175.900 0.244 0.000 1.186 165 Y CA -0.832 57.437 58.100 0.282 0.000 1.200 165 Y CB 0.988 39.688 38.460 0.399 0.000 1.247 165 Y HN 0.664 nan 8.280 nan 0.000 0.482 166 D N 0.158 120.744 120.400 0.311 0.000 2.539 166 D HA 0.335 4.975 4.640 -0.000 0.000 0.280 166 D C 0.664 177.015 176.300 0.085 0.000 1.208 166 D CA -0.387 53.716 54.000 0.171 0.000 1.088 166 D CB 0.367 41.187 40.800 0.033 0.000 1.149 166 D HN 0.507 nan 8.370 nan 0.000 0.596 167 A N -0.973 121.859 122.820 0.020 0.000 2.206 167 A HA 0.063 4.383 4.320 -0.000 0.000 0.211 167 A C 1.749 179.383 177.584 0.082 0.000 1.158 167 A CA 1.259 53.269 52.037 -0.046 0.000 0.761 167 A CB -0.809 18.162 19.000 -0.048 0.000 0.801 167 A HN 0.527 nan 8.150 nan 0.000 0.473 168 S N -2.775 113.005 115.700 0.133 0.000 2.524 168 S HA 0.418 4.888 4.470 -0.000 0.000 0.215 168 S C 1.316 176.052 174.600 0.226 0.000 0.986 168 S CA 1.035 59.334 58.200 0.164 0.000 0.911 168 S CB 0.113 63.375 63.200 0.104 0.000 0.805 168 S HN 1.745 nan 8.310 nan 0.000 0.501 169 G N 1.392 110.379 108.800 0.312 0.000 2.176 169 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 169 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 169 G C 0.137 175.201 174.900 0.273 0.000 0.986 169 G CA -0.217 45.060 45.100 0.295 0.000 0.643 169 G HN 0.578 nan 8.290 nan 0.000 0.522 170 R N -0.594 120.052 120.500 0.244 0.000 2.707 170 R HA 0.569 4.909 4.340 -0.000 0.000 0.270 170 R C -0.003 176.450 176.300 0.255 0.000 1.083 170 R CA -0.456 55.761 56.100 0.196 0.000 1.182 170 R CB 0.646 30.993 30.300 0.077 0.000 1.084 170 R HN 0.216 nan 8.270 nan 0.000 0.528 171 I N 1.381 122.037 120.570 0.142 0.000 2.336 171 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 171 I C 0.573 176.631 176.117 -0.097 0.000 0.991 171 I CA -0.063 61.248 61.300 0.019 0.000 1.227 171 I CB 1.016 39.029 38.000 0.021 0.000 1.366 171 I HN 0.547 nan 8.210 nan 0.000 0.466 172 R N 5.482 125.869 120.500 -0.188 0.000 2.412 172 R HA 0.331 4.671 4.340 -0.000 0.000 0.212 172 R C 0.033 176.269 176.300 -0.108 0.000 0.878 172 R CA -0.111 55.813 56.100 -0.292 0.000 1.022 172 R CB 0.451 30.209 30.300 -0.903 0.000 1.265 172 R HN 0.452 nan 8.270 nan 0.000 0.620 173 K N 0.124 120.511 120.400 -0.022 0.000 2.543 173 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 173 K C -0.982 175.651 176.600 0.054 0.000 0.934 173 K CA 0.252 56.572 56.287 0.054 0.000 0.810 173 K CB 2.247 34.815 32.500 0.113 0.000 1.315 173 K HN 0.225 nan 8.250 nan 0.000 0.433 174 G N 3.243 112.060 108.800 0.029 0.000 2.525 174 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.685 174 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.685 174 G C -2.084 172.758 174.900 -0.096 0.000 1.290 174 G CA -0.458 44.642 45.100 0.000 0.000 0.915 174 G HN 0.419 nan 8.290 nan 0.000 0.548 175 P HA 0.136 nan 4.420 nan 0.000 0.218 175 P C 1.228 178.351 177.300 -0.295 0.000 1.149 175 P CA 1.672 64.564 63.100 -0.346 0.000 0.817 175 P CB -0.207 31.015 31.700 -0.798 0.000 0.785 176 A N 1.759 124.439 122.820 -0.233 0.000 2.573 176 A HA 0.097 4.417 4.320 -0.000 0.000 0.250 176 A C -1.155 176.458 177.584 0.048 0.000 1.049 176 A CA -0.475 51.568 52.037 0.010 0.000 0.767 176 A CB -0.482 18.567 19.000 0.082 0.000 0.965 176 A HN 0.153 nan 8.150 nan 0.000 0.514 177 P HA 0.085 nan 4.420 nan 0.000 0.219 177 P C 0.133 177.481 177.300 0.080 0.000 1.154 177 P CA 0.779 63.924 63.100 0.076 0.000 0.826 177 P CB 0.182 31.931 31.700 0.082 0.000 0.795 178 L N -1.322 119.966 121.223 0.109 0.000 2.271 178 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 178 L C 0.062 177.026 176.870 0.155 0.000 1.013 178 L CA -1.297 53.607 54.840 0.107 0.000 0.820 178 L CB 0.803 42.912 42.059 0.083 0.000 1.352 178 L HN -0.269 nan 8.230 nan 0.000 0.443 179 N N 1.160 119.939 118.700 0.131 0.000 2.488 179 N HA 0.346 5.086 4.740 -0.000 0.000 0.274 179 N C -0.423 175.149 175.510 0.104 0.000 1.111 179 N CA -0.374 52.767 53.050 0.152 0.000 0.974 179 N CB 0.832 39.390 38.487 0.119 0.000 1.089 179 N HN 0.385 nan 8.380 nan 0.000 0.465 180 L N 0.736 121.991 121.223 0.053 0.000 2.640 180 L HA -0.146 4.194 4.340 -0.000 0.000 0.300 180 L C 1.372 178.249 176.870 0.012 0.000 1.259 180 L CA 0.841 55.648 54.840 -0.055 0.000 0.879 180 L CB 0.183 42.121 42.059 -0.201 0.000 1.125 180 L HN 0.461 nan 8.230 nan 0.000 0.507 181 E N 2.200 122.405 120.200 0.008 0.000 2.344 181 E HA 0.160 4.510 4.350 -0.000 0.000 0.270 181 E C -1.055 175.596 176.600 0.084 0.000 1.021 181 E CA -0.604 55.827 56.400 0.051 0.000 0.887 181 E CB 0.975 30.704 29.700 0.048 0.000 0.997 181 E HN 0.308 nan 8.360 nan 0.000 0.429 182 V N 8.312 128.297 119.914 0.119 0.000 2.368 182 V HA 0.208 4.328 4.120 -0.000 0.000 0.266 182 V C -1.592 174.622 176.094 0.200 0.000 1.045 182 V CA -1.275 61.135 62.300 0.183 0.000 0.899 182 V CB 0.576 32.518 31.823 0.198 0.000 1.006 182 V HN 0.722 nan 8.190 nan 0.000 0.470 183 P HA 0.136 nan 4.420 nan 0.000 0.277 183 P C -0.149 177.289 177.300 0.230 0.000 1.276 183 P CA -0.414 62.835 63.100 0.247 0.000 0.788 183 P CB 0.762 32.559 31.700 0.163 0.000 1.114 184 S N 0.278 116.075 115.700 0.162 0.000 2.422 184 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 184 S C -0.727 173.896 174.600 0.039 0.000 1.163 184 S CA -0.357 57.878 58.200 0.059 0.000 1.054 184 S CB -1.496 61.742 63.200 0.062 0.000 0.967 184 S HN 0.389 nan 8.310 nan 0.000 0.499 185 Y N 1.689 121.907 120.300 -0.136 0.000 2.615 185 Y HA 0.819 5.369 4.550 -0.000 0.000 0.341 185 Y C -0.858 174.918 175.900 -0.208 0.000 1.089 185 Y CA -1.316 56.644 58.100 -0.234 0.000 1.049 185 Y CB 0.999 39.261 38.460 -0.330 0.000 1.296 185 Y HN 0.572 nan 8.280 nan 0.000 0.470 186 E N 0.849 120.961 120.200 -0.147 0.000 2.412 186 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 186 E C -2.265 174.186 176.600 -0.250 0.000 0.984 186 E CA -0.971 55.328 56.400 -0.169 0.000 0.788 186 E CB 2.142 31.783 29.700 -0.098 0.000 1.277 186 E HN 0.482 nan 8.360 nan 0.000 0.455 187 F N 1.827 121.764 119.950 -0.022 0.000 2.313 187 F HA 0.226 4.753 4.527 -0.000 0.000 0.369 187 F C 1.334 177.103 175.800 -0.052 0.000 1.109 187 F CA -0.349 57.622 58.000 -0.048 0.000 1.132 187 F CB 1.631 40.610 39.000 -0.035 0.000 1.291 187 F HN 0.647 nan 8.300 nan 0.000 0.496 188 T N -2.086 112.501 114.554 0.054 0.000 3.055 188 T HA 0.086 4.436 4.350 -0.000 0.000 0.265 188 T C 0.828 175.547 174.700 0.033 0.000 1.111 188 T CA 0.849 62.962 62.100 0.021 0.000 1.118 188 T CB -0.108 68.745 68.868 -0.026 0.000 0.909 188 T HN 0.526 nan 8.240 nan 0.000 0.501 189 S N 1.090 116.823 115.700 0.054 0.000 3.127 189 S HA 0.288 4.758 4.470 -0.000 0.000 0.314 189 S C -0.044 174.581 174.600 0.042 0.000 1.238 189 S CA -0.051 58.170 58.200 0.035 0.000 1.074 189 S CB 0.648 63.854 63.200 0.010 0.000 1.417 189 S HN 0.166 nan 8.310 nan 0.000 0.597 190 D N 1.179 121.591 120.400 0.020 0.000 2.162 190 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 190 D C 0.881 177.189 176.300 0.013 0.000 0.967 190 D CA 1.674 55.684 54.000 0.016 0.000 0.840 190 D CB -0.544 40.266 40.800 0.017 0.000 0.972 190 D HN 0.726 nan 8.370 nan 0.000 0.482 191 D N -1.379 119.021 120.400 0.001 0.000 2.500 191 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 191 D C 0.112 176.372 176.300 -0.068 0.000 1.159 191 D CA -0.380 53.606 54.000 -0.024 0.000 0.828 191 D CB 0.208 41.004 40.800 -0.007 0.000 1.039 191 D HN -0.010 nan 8.370 nan 0.000 0.512 192 M N 1.455 121.027 119.600 -0.048 0.000 2.364 192 M HA 0.438 4.918 4.480 -0.000 0.000 0.334 192 M C -0.901 175.325 176.300 -0.124 0.000 1.107 192 M CA -1.637 53.606 55.300 -0.096 0.000 0.988 192 M CB 2.060 34.615 32.600 -0.076 0.000 1.673 192 M HN -0.109 nan 8.290 nan 0.000 0.441 193 V N 5.523 125.274 119.914 -0.272 0.000 2.655 193 V HA 0.575 4.695 4.120 -0.000 0.000 0.301 193 V C -1.414 174.441 176.094 -0.398 0.000 1.082 193 V CA -0.487 61.539 62.300 -0.456 0.000 0.899 193 V CB 1.854 33.183 31.823 -0.824 0.000 1.014 193 V HN 0.764 nan 8.190 nan 0.000 0.429 194 I N 7.229 127.603 120.570 -0.327 0.000 2.330 194 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 194 I C -0.332 175.607 176.117 -0.297 0.000 1.001 194 I CA -0.854 60.274 61.300 -0.287 0.000 1.193 194 I CB 1.850 39.735 38.000 -0.192 0.000 1.345 194 I HN 0.292 nan 8.210 nan 0.000 0.461 195 V N 5.671 125.333 119.914 -0.420 0.000 2.407 195 V HA 0.904 5.024 4.120 -0.000 0.000 0.278 195 V C 0.606 176.375 176.094 -0.542 0.000 1.037 195 V CA -0.171 61.806 62.300 -0.538 0.000 0.900 195 V CB 0.671 31.959 31.823 -0.892 0.000 0.983 195 V HN 1.084 nan 8.190 nan 0.000 0.459 196 G N 0.000 108.632 108.800 -0.280 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.140 45.100 0.066 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925