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 1pp9_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 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 2 H N 2.046 121.118 119.070 0.004 0.000 2.545 2 H HA 0.014 4.570 4.556 0.000 0.000 0.282 2 H C 1.401 176.733 175.328 0.006 0.000 1.020 2 H CA 1.672 57.723 56.048 0.005 0.000 1.243 2 H CB -0.862 28.903 29.762 0.005 0.000 1.377 2 H HN 0.617 nan 8.280 nan 0.000 0.581 3 T N -1.827 112.405 114.554 -0.537 0.000 3.160 3 T HA -0.031 4.319 4.350 0.000 0.000 0.257 3 T C 0.830 175.439 174.700 -0.151 0.000 1.147 3 T CA 0.418 62.291 62.100 -0.378 0.000 1.064 3 T CB -0.038 68.623 68.868 -0.345 0.000 0.949 3 T HN 0.189 nan 8.240 nan 0.000 0.526 4 D N 0.856 121.199 120.400 -0.094 0.000 2.339 4 D HA 0.244 4.884 4.640 0.000 0.000 0.217 4 D C 0.302 176.591 176.300 -0.019 0.000 1.050 4 D CA 0.030 54.004 54.000 -0.043 0.000 0.856 4 D CB 0.240 41.024 40.800 -0.026 0.000 0.922 4 D HN 0.488 nan 8.370 nan 0.000 0.518 5 I N 1.589 122.152 120.570 -0.012 0.000 2.337 5 I HA 0.091 4.261 4.170 0.000 0.000 0.291 5 I C 0.425 176.551 176.117 0.015 0.000 1.046 5 I CA -0.151 61.158 61.300 0.015 0.000 1.324 5 I CB 0.729 38.755 38.000 0.044 0.000 1.409 5 I HN -0.346 nan 8.210 nan 0.000 0.494 6 K N 5.802 126.212 120.400 0.017 0.000 2.316 6 K HA 0.536 4.856 4.320 0.000 0.000 0.251 6 K C -1.111 175.511 176.600 0.038 0.000 0.934 6 K CA -0.695 55.606 56.287 0.023 0.000 0.802 6 K CB 2.044 34.552 32.500 0.013 0.000 1.171 6 K HN 0.272 nan 8.250 nan 0.000 0.426 7 V N 4.936 124.886 119.914 0.060 0.000 2.572 7 V HA 0.125 4.245 4.120 0.000 0.000 0.291 7 V C -1.958 174.183 176.094 0.078 0.000 1.039 7 V CA -1.164 61.196 62.300 0.100 0.000 1.055 7 V CB 0.517 32.426 31.823 0.144 0.000 0.969 7 V HN 0.825 nan 8.190 nan 0.000 0.482 8 P HA 0.098 nan 4.420 nan 0.000 0.270 8 P C -0.626 176.605 177.300 -0.115 0.000 1.223 8 P CA -0.347 62.696 63.100 -0.096 0.000 0.785 8 P CB 0.346 31.912 31.700 -0.224 0.000 0.923 9 D N 0.122 120.451 120.400 -0.119 0.000 2.390 9 D HA 0.079 4.719 4.640 0.000 0.000 0.249 9 D C -0.468 175.754 176.300 -0.130 0.000 1.144 9 D CA 0.291 54.267 54.000 -0.040 0.000 0.880 9 D CB 0.014 40.803 40.800 -0.018 0.000 1.182 9 D HN 0.189 nan 8.370 nan 0.000 0.451 10 F N 1.338 121.343 119.950 0.092 0.000 2.688 10 F HA 0.084 4.611 4.527 0.000 0.000 0.310 10 F C 2.322 178.214 175.800 0.154 0.000 1.098 10 F CA -0.101 57.999 58.000 0.167 0.000 1.228 10 F CB 0.081 39.149 39.000 0.114 0.000 1.042 10 F HN 0.449 nan 8.300 nan 0.000 0.557 11 S N -0.731 115.094 115.700 0.208 0.000 2.423 11 S HA -0.282 4.188 4.470 0.000 0.000 0.238 11 S C 1.726 176.367 174.600 0.069 0.000 1.028 11 S CA 1.976 60.248 58.200 0.120 0.000 1.000 11 S CB -0.380 62.856 63.200 0.061 0.000 0.797 11 S HN 0.351 nan 8.310 nan 0.000 0.487 12 D N -0.372 120.038 120.400 0.017 0.000 2.347 12 D HA 0.062 4.702 4.640 0.000 0.000 0.215 12 D C 0.832 176.966 176.300 -0.276 0.000 0.976 12 D CA 0.646 54.543 54.000 -0.172 0.000 0.884 12 D CB -0.077 40.535 40.800 -0.313 0.000 0.915 12 D HN 0.643 nan 8.370 nan 0.000 0.526 13 Y N -0.407 119.956 120.300 0.106 0.000 2.483 13 Y HA 0.334 4.884 4.550 0.000 0.000 0.258 13 Y C 0.805 176.749 175.900 0.075 0.000 1.083 13 Y CA -0.327 57.837 58.100 0.107 0.000 1.283 13 Y CB 0.227 38.799 38.460 0.187 0.000 1.178 13 Y HN -0.347 nan 8.280 nan 0.000 0.515 14 R N 1.726 122.354 120.500 0.214 0.000 2.679 14 R HA 0.123 4.463 4.340 0.000 0.000 0.268 14 R C 0.109 176.458 176.300 0.081 0.000 1.044 14 R CA -0.119 56.055 56.100 0.123 0.000 1.105 14 R CB 0.406 30.768 30.300 0.103 0.000 0.989 14 R HN 0.123 nan 8.270 nan 0.000 0.447 15 R N 3.154 123.690 120.500 0.060 0.000 2.594 15 R HA 0.015 4.355 4.340 0.000 0.000 0.272 15 R C -1.555 174.773 176.300 0.047 0.000 1.074 15 R CA -1.440 54.693 56.100 0.055 0.000 1.105 15 R CB 0.193 30.525 30.300 0.053 0.000 1.008 15 R HN 0.443 nan 8.270 nan 0.000 0.472 16 P HA -0.238 nan 4.420 nan 0.000 0.216 16 P C 0.697 178.014 177.300 0.027 0.000 1.150 16 P CA 1.286 64.405 63.100 0.031 0.000 0.843 16 P CB 0.126 31.841 31.700 0.026 0.000 0.787 17 E N 0.037 120.254 120.200 0.028 0.000 2.401 17 E HA -0.092 4.258 4.350 0.000 0.000 0.199 17 E C 1.144 177.756 176.600 0.021 0.000 1.023 17 E CA 1.259 57.672 56.400 0.022 0.000 0.859 17 E CB -0.834 28.879 29.700 0.022 0.000 0.780 17 E HN 0.292 nan 8.360 nan 0.000 0.523 18 V N -1.918 118.011 119.914 0.024 0.000 2.940 18 V HA 0.289 4.409 4.120 0.000 0.000 0.366 18 V C 1.375 177.487 176.094 0.030 0.000 1.353 18 V CA -0.321 61.993 62.300 0.022 0.000 1.232 18 V CB -0.551 31.282 31.823 0.016 0.000 1.278 18 V HN 0.017 nan 8.190 nan 0.000 0.546 19 L N -0.401 120.840 121.223 0.030 0.000 2.375 19 L HA 0.304 4.644 4.340 0.000 0.000 0.215 19 L C 0.981 177.869 176.870 0.029 0.000 1.108 19 L CA 0.684 55.545 54.840 0.034 0.000 0.830 19 L CB 0.134 42.211 42.059 0.029 0.000 0.959 19 L HN 0.381 nan 8.230 nan 0.000 0.457 20 D N -0.210 120.204 120.400 0.023 0.000 2.347 20 D HA 0.028 4.668 4.640 0.000 0.000 0.235 20 D C 1.139 177.451 176.300 0.020 0.000 1.149 20 D CA 0.045 54.056 54.000 0.019 0.000 0.850 20 D CB 1.531 42.339 40.800 0.014 0.000 1.061 20 D HN 0.019 nan 8.370 nan 0.000 0.487 21 S N 1.456 117.169 115.700 0.022 0.000 2.555 21 S HA -0.131 4.339 4.470 0.000 0.000 0.230 21 S C 1.427 176.037 174.600 0.016 0.000 0.978 21 S CA 1.000 59.214 58.200 0.022 0.000 0.934 21 S CB -0.306 62.910 63.200 0.025 0.000 0.766 21 S HN 0.490 nan 8.310 nan 0.000 0.533 22 T N -1.650 112.912 114.554 0.014 0.000 3.122 22 T HA 0.359 4.709 4.350 0.000 0.000 0.250 22 T C 0.261 174.967 174.700 0.010 0.000 1.067 22 T CA -0.520 61.587 62.100 0.011 0.000 0.966 22 T CB 0.020 68.894 68.868 0.010 0.000 1.002 22 T HN 0.054 nan 8.240 nan 0.000 0.542 23 K N 1.509 121.916 120.400 0.011 0.000 2.267 23 K HA 0.543 4.863 4.320 0.000 0.000 0.246 23 K C -0.464 176.142 176.600 0.009 0.000 0.954 23 K CA -0.607 55.686 56.287 0.009 0.000 0.824 23 K CB 2.029 34.534 32.500 0.010 0.000 1.167 23 K HN 0.123 nan 8.250 nan 0.000 0.431 24 S N 0.416 116.121 115.700 0.008 0.000 2.531 24 S HA 0.058 4.528 4.470 0.000 0.000 0.279 24 S C 0.827 175.432 174.600 0.008 0.000 1.305 24 S CA -0.148 58.056 58.200 0.008 0.000 1.058 24 S CB 0.408 63.613 63.200 0.007 0.000 0.899 24 S HN 0.500 nan 8.310 nan 0.000 0.493 25 S N 3.929 119.633 115.700 0.007 0.000 2.527 25 S HA 0.076 4.546 4.470 0.000 0.000 0.222 25 S C 1.672 176.277 174.600 0.007 0.000 0.985 25 S CA 0.277 58.481 58.200 0.007 0.000 0.921 25 S CB -0.043 63.159 63.200 0.003 0.000 0.772 25 S HN 0.715 nan 8.310 nan 0.000 0.529 26 K N 1.191 121.596 120.400 0.007 0.000 2.209 26 K HA -0.075 4.245 4.320 0.000 0.000 0.204 26 K C 1.630 178.236 176.600 0.011 0.000 1.048 26 K CA 0.943 57.235 56.287 0.009 0.000 0.940 26 K CB -0.045 32.460 32.500 0.009 0.000 0.729 26 K HN 0.468 nan 8.250 nan 0.000 0.451 27 E N 0.070 120.276 120.200 0.010 0.000 2.265 27 E HA -0.133 4.217 4.350 0.000 0.000 0.196 27 E C 1.556 178.163 176.600 0.012 0.000 0.996 27 E CA 1.436 57.842 56.400 0.010 0.000 0.832 27 E CB 0.097 29.801 29.700 0.008 0.000 0.756 27 E HN 0.274 nan 8.360 nan 0.000 0.491 28 S N -0.623 115.085 115.700 0.013 0.000 2.603 28 S HA 0.050 4.520 4.470 0.000 0.000 0.232 28 S C 1.797 176.408 174.600 0.020 0.000 1.016 28 S CA 0.172 58.382 58.200 0.016 0.000 0.976 28 S CB 0.396 63.605 63.200 0.016 0.000 0.921 28 S HN 0.186 nan 8.310 nan 0.000 0.516 29 S N 2.874 118.585 115.700 0.017 0.000 2.359 29 S HA -0.192 4.278 4.470 0.000 0.000 0.224 29 S C 1.668 176.286 174.600 0.030 0.000 1.035 29 S CA 1.296 59.507 58.200 0.018 0.000 1.018 29 S CB -0.776 62.434 63.200 0.017 0.000 0.876 29 S HN 0.638 nan 8.310 nan 0.000 0.448 30 E N 1.737 121.959 120.200 0.037 0.000 2.110 30 E HA -0.042 4.308 4.350 0.000 0.000 0.193 30 E C 2.441 179.075 176.600 0.056 0.000 0.988 30 E CA 0.984 57.416 56.400 0.052 0.000 0.804 30 E CB -0.402 29.324 29.700 0.044 0.000 0.745 30 E HN 0.738 nan 8.360 nan 0.000 0.458 31 A N 1.476 124.321 122.820 0.042 0.000 1.898 31 A HA -0.144 4.176 4.320 0.000 0.000 0.216 31 A C 2.071 179.700 177.584 0.074 0.000 1.181 31 A CA 1.012 53.075 52.037 0.045 0.000 0.620 31 A CB -0.253 18.761 19.000 0.024 0.000 0.819 31 A HN 0.062 nan 8.150 nan 0.000 0.442 32 R N -0.282 120.253 120.500 0.059 0.000 2.075 32 R HA -0.039 4.301 4.340 0.000 0.000 0.232 32 R C 2.121 178.423 176.300 0.003 0.000 1.126 32 R CA 1.494 57.630 56.100 0.061 0.000 0.963 32 R CB -0.224 30.090 30.300 0.023 0.000 0.858 32 R HN 0.450 nan 8.270 nan 0.000 0.435 33 K N -0.210 120.174 120.400 -0.027 0.000 2.155 33 K HA -0.037 4.283 4.320 0.000 0.000 0.203 33 K C 2.125 178.709 176.600 -0.027 0.000 1.052 33 K CA 1.149 57.347 56.287 -0.147 0.000 0.948 33 K CB -0.122 32.388 32.500 0.017 0.000 0.728 33 K HN 0.268 nan 8.250 nan 0.000 0.448 34 G N 0.901 109.771 108.800 0.116 0.000 2.422 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 34 G C 1.312 176.340 174.900 0.212 0.000 1.146 34 G CA 0.331 45.536 45.100 0.175 0.000 0.769 34 G HN 0.277 nan 8.290 nan 0.000 0.547 35 F N 1.579 121.520 119.950 -0.015 0.000 2.075 35 F HA -0.140 4.387 4.527 0.000 0.000 0.297 35 F C 2.944 178.721 175.800 -0.037 0.000 1.113 35 F CA 1.289 59.276 58.000 -0.021 0.000 1.218 35 F CB 0.183 39.164 39.000 -0.032 0.000 0.984 35 F HN 0.189 nan 8.300 nan 0.000 0.472 36 S N -0.318 115.311 115.700 -0.118 0.000 2.368 36 S HA -0.208 4.262 4.470 0.000 0.000 0.224 36 S C 1.546 176.082 174.600 -0.107 0.000 1.029 36 S CA 1.234 59.264 58.200 -0.283 0.000 0.988 36 S CB -0.780 62.177 63.200 -0.404 0.000 0.838 36 S HN 0.499 nan 8.310 nan 0.000 0.462 37 Y N 0.739 121.047 120.300 0.015 0.000 2.352 37 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 37 Y C 2.288 178.210 175.900 0.037 0.000 1.136 37 Y CA 0.092 58.203 58.100 0.019 0.000 1.227 37 Y CB -0.098 38.377 38.460 0.024 0.000 0.991 37 Y HN 0.203 nan 8.280 nan 0.000 0.545 38 L N -0.630 120.724 121.223 0.218 0.000 2.093 38 L HA -0.117 4.223 4.340 0.000 0.000 0.208 38 L C 2.006 178.955 176.870 0.132 0.000 1.085 38 L CA 1.295 56.238 54.840 0.170 0.000 0.755 38 L CB -0.726 41.453 42.059 0.199 0.000 0.904 38 L HN -0.025 nan 8.230 nan 0.000 0.435 39 V N -0.522 119.456 119.914 0.106 0.000 2.343 39 V HA -0.278 3.842 4.120 0.000 0.000 0.247 39 V C 2.464 178.589 176.094 0.052 0.000 1.051 39 V CA 2.209 64.540 62.300 0.052 0.000 1.036 39 V CB -0.942 30.855 31.823 -0.042 0.000 0.654 39 V HN 0.544 nan 8.190 nan 0.000 0.451 40 T N 0.237 114.836 114.554 0.075 0.000 2.777 40 T HA -0.114 4.236 4.350 0.000 0.000 0.266 40 T C 2.049 176.788 174.700 0.066 0.000 1.040 40 T CA 1.547 63.695 62.100 0.079 0.000 1.141 40 T CB -0.366 68.583 68.868 0.137 0.000 0.868 40 T HN 0.562 nan 8.240 nan 0.000 0.444 41 A N 1.328 124.193 122.820 0.075 0.000 1.898 41 A HA -0.098 4.222 4.320 0.000 0.000 0.216 41 A C 2.559 180.170 177.584 0.044 0.000 1.181 41 A CA 1.980 54.048 52.037 0.051 0.000 0.620 41 A CB -1.244 17.788 19.000 0.053 0.000 0.819 41 A HN 0.457 nan 8.150 nan 0.000 0.442 42 T N -0.037 114.547 114.554 0.050 0.000 2.720 42 T HA -0.133 4.217 4.350 0.000 0.000 0.268 42 T C 2.007 176.728 174.700 0.035 0.000 1.037 42 T CA 1.986 64.110 62.100 0.040 0.000 1.144 42 T CB -0.603 68.292 68.868 0.045 0.000 0.864 42 T HN 0.557 nan 8.240 nan 0.000 0.444 43 T N 1.885 116.460 114.554 0.036 0.000 2.720 43 T HA -0.122 4.228 4.350 0.000 0.000 0.268 43 T C 2.268 176.989 174.700 0.034 0.000 1.037 43 T CA 1.710 63.830 62.100 0.032 0.000 1.144 43 T CB -0.712 68.173 68.868 0.028 0.000 0.864 43 T HN 0.419 nan 8.240 nan 0.000 0.444 44 T N 1.658 116.232 114.554 0.033 0.000 2.867 44 T HA -0.043 4.307 4.350 0.000 0.000 0.268 44 T C 2.150 176.874 174.700 0.039 0.000 1.057 44 T CA 0.651 62.769 62.100 0.030 0.000 1.136 44 T CB -0.443 68.439 68.868 0.023 0.000 0.874 44 T HN 0.145 nan 8.240 nan 0.000 0.466 45 V N 1.431 121.369 119.914 0.041 0.000 2.307 45 V HA -0.075 4.045 4.120 0.000 0.000 0.245 45 V C 2.873 179.013 176.094 0.077 0.000 1.045 45 V CA 2.003 64.334 62.300 0.050 0.000 1.024 45 V CB -1.262 30.582 31.823 0.036 0.000 0.651 45 V HN 0.582 nan 8.190 nan 0.000 0.449 46 G N -0.485 108.352 108.800 0.063 0.000 2.422 46 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 46 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 46 G C 1.641 176.618 174.900 0.128 0.000 1.146 46 G CA 1.229 46.380 45.100 0.085 0.000 0.769 46 G HN 0.396 nan 8.290 nan 0.000 0.547 47 V N 1.241 121.204 119.914 0.082 0.000 2.453 47 V HA -0.036 4.084 4.120 0.000 0.000 0.247 47 V C 3.251 179.380 176.094 0.059 0.000 1.048 47 V CA 1.759 64.097 62.300 0.063 0.000 1.049 47 V CB -0.528 31.316 31.823 0.034 0.000 0.672 47 V HN 0.464 nan 8.190 nan 0.000 0.457 48 A N -0.647 122.213 122.820 0.067 0.000 1.902 48 A HA -0.263 4.057 4.320 0.000 0.000 0.217 48 A C 2.158 179.779 177.584 0.062 0.000 1.181 48 A CA 1.994 54.061 52.037 0.050 0.000 0.623 48 A CB -0.764 18.267 19.000 0.052 0.000 0.818 48 A HN 0.644 nan 8.150 nan 0.000 0.443 49 Y N 0.707 121.009 120.300 0.003 0.000 2.181 49 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 49 Y C 2.568 178.473 175.900 0.007 0.000 1.146 49 Y CA 1.374 59.478 58.100 0.006 0.000 1.164 49 Y CB -0.485 37.980 38.460 0.008 0.000 0.982 49 Y HN 0.302 nan 8.280 nan 0.000 0.515 50 A N 0.566 123.386 122.820 -0.001 0.000 1.873 50 A HA -0.040 4.280 4.320 0.000 0.000 0.215 50 A C 2.439 179.958 177.584 -0.109 0.000 1.186 50 A CA 1.775 53.768 52.037 -0.074 0.000 0.616 50 A CB -1.553 17.477 19.000 0.049 0.000 0.823 50 A HN 0.609 nan 8.150 nan 0.000 0.442 51 A N -0.127 122.655 122.820 -0.063 0.000 1.908 51 A HA -0.198 4.122 4.320 0.000 0.000 0.218 51 A C 2.157 179.689 177.584 -0.087 0.000 1.181 51 A CA 2.077 54.073 52.037 -0.068 0.000 0.627 51 A CB -0.495 18.477 19.000 -0.046 0.000 0.818 51 A HN 0.556 nan 8.150 nan 0.000 0.445 52 K N -0.355 119.983 120.400 -0.103 0.000 2.026 52 K HA -0.195 4.125 4.320 0.000 0.000 0.208 52 K C 1.884 178.409 176.600 -0.125 0.000 1.048 52 K CA 1.576 57.801 56.287 -0.103 0.000 0.929 52 K CB -0.300 32.138 32.500 -0.103 0.000 0.713 52 K HN 0.497 nan 8.250 nan 0.000 0.439 53 N N 0.494 119.064 118.700 -0.215 0.000 2.058 53 N HA -0.160 4.580 4.740 0.000 0.000 0.191 53 N C 1.972 177.443 175.510 -0.064 0.000 1.037 53 N CA 1.496 54.435 53.050 -0.186 0.000 0.848 53 N CB -0.278 38.022 38.487 -0.312 0.000 1.021 53 N HN 0.017 nan 8.380 nan 0.000 0.422 54 V N 1.417 121.302 119.914 -0.048 0.000 2.233 54 V HA -0.208 3.912 4.120 0.000 0.000 0.247 54 V C 2.562 178.710 176.094 0.091 0.000 1.050 54 V CA 1.398 63.722 62.300 0.041 0.000 1.010 54 V CB -0.592 31.213 31.823 -0.030 0.000 0.637 54 V HN 0.067 nan 8.190 nan 0.000 0.444 55 V N 0.910 120.815 119.914 -0.016 0.000 2.287 55 V HA -0.257 3.863 4.120 0.000 0.000 0.248 55 V C 2.728 178.863 176.094 0.068 0.000 1.053 55 V CA 2.464 64.756 62.300 -0.013 0.000 1.027 55 V CB -0.885 30.907 31.823 -0.051 0.000 0.646 55 V HN 0.790 nan 8.190 nan 0.000 0.447 56 S N -0.725 114.995 115.700 0.033 0.000 2.423 56 S HA -0.261 4.209 4.470 0.000 0.000 0.231 56 S C 1.864 176.499 174.600 0.058 0.000 1.014 56 S CA 1.536 59.755 58.200 0.032 0.000 0.965 56 S CB -0.393 62.805 63.200 -0.005 0.000 0.785 56 S HN 0.696 nan 8.310 nan 0.000 0.495 57 Q N -0.417 119.441 119.800 0.096 0.000 2.123 57 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 57 Q C 1.661 177.695 176.000 0.057 0.000 0.966 57 Q CA 1.438 57.281 55.803 0.066 0.000 0.845 57 Q CB -0.263 28.517 28.738 0.070 0.000 0.907 57 Q HN 0.615 nan 8.270 nan 0.000 0.439 58 F N -0.338 119.594 119.950 -0.030 0.000 2.113 58 F HA -0.186 4.341 4.527 0.000 0.000 0.297 58 F C 2.237 178.022 175.800 -0.024 0.000 1.103 58 F CA 0.716 58.701 58.000 -0.025 0.000 1.248 58 F CB -0.605 38.380 39.000 -0.024 0.000 0.999 58 F HN -0.136 nan 8.300 nan 0.000 0.475 59 V N -1.147 118.866 119.914 0.165 0.000 2.332 59 V HA -0.314 3.806 4.120 0.000 0.000 0.248 59 V C 2.562 178.673 176.094 0.028 0.000 1.055 59 V CA 2.135 64.480 62.300 0.076 0.000 1.038 59 V CB -0.864 30.989 31.823 0.049 0.000 0.651 59 V HN 0.399 nan 8.190 nan 0.000 0.450 60 S N 0.353 116.063 115.700 0.016 0.000 2.382 60 S HA -0.197 4.273 4.470 0.000 0.000 0.228 60 S C 2.285 176.863 174.600 -0.035 0.000 1.027 60 S CA 1.885 60.078 58.200 -0.013 0.000 0.991 60 S CB -0.392 62.798 63.200 -0.018 0.000 0.823 60 S HN 0.854 nan 8.310 nan 0.000 0.469 61 S N 0.705 116.369 115.700 -0.060 0.000 2.419 61 S HA -0.060 4.410 4.470 0.000 0.000 0.235 61 S C 1.775 176.340 174.600 -0.057 0.000 1.019 61 S CA 1.276 59.423 58.200 -0.088 0.000 0.982 61 S CB -0.524 62.578 63.200 -0.163 0.000 0.789 61 S HN 0.589 nan 8.310 nan 0.000 0.490 62 M N 1.392 120.972 119.600 -0.033 0.000 2.506 62 M HA 0.170 4.650 4.480 0.000 0.000 0.260 62 M C 0.693 176.978 176.300 -0.025 0.000 1.104 62 M CA 0.071 55.358 55.300 -0.023 0.000 1.112 62 M CB -0.091 32.506 32.600 -0.005 0.000 1.401 62 M HN 0.175 nan 8.290 nan 0.000 0.473 63 S N 0.905 116.589 115.700 -0.026 0.000 2.600 63 S HA 0.407 4.877 4.470 0.000 0.000 0.265 63 S C 0.265 174.844 174.600 -0.035 0.000 1.325 63 S CA -0.802 57.381 58.200 -0.029 0.000 1.002 63 S CB 0.767 63.951 63.200 -0.027 0.000 0.921 63 S HN 0.419 nan 8.310 nan 0.000 0.554 64 A N 2.404 125.202 122.820 -0.037 0.000 2.591 64 A HA 0.249 4.569 4.320 0.000 0.000 0.244 64 A C 0.850 178.410 177.584 -0.040 0.000 1.031 64 A CA -0.109 51.904 52.037 -0.041 0.000 0.767 64 A CB -0.558 18.415 19.000 -0.046 0.000 0.942 64 A HN 0.867 nan 8.150 nan 0.000 0.514 65 S N 2.348 118.024 115.700 -0.040 0.000 2.600 65 S HA 0.480 4.950 4.470 0.000 0.000 0.265 65 S C 1.477 176.054 174.600 -0.037 0.000 1.325 65 S CA -0.236 57.941 58.200 -0.039 0.000 1.002 65 S CB 1.137 64.314 63.200 -0.038 0.000 0.921 65 S HN 1.690 nan 8.310 nan 0.000 0.554 66 A N 1.449 124.248 122.820 -0.034 0.000 1.948 66 A HA -0.213 4.107 4.320 0.000 0.000 0.220 66 A C 1.903 179.468 177.584 -0.030 0.000 1.177 66 A CA 1.907 53.925 52.037 -0.031 0.000 0.636 66 A CB -1.151 17.832 19.000 -0.027 0.000 0.815 66 A HN 0.988 nan 8.150 nan 0.000 0.449 67 D N -0.295 120.087 120.400 -0.030 0.000 2.224 67 D HA -0.076 4.564 4.640 0.000 0.000 0.205 67 D C 1.695 177.975 176.300 -0.033 0.000 0.965 67 D CA 1.352 55.335 54.000 -0.028 0.000 0.852 67 D CB -0.748 40.037 40.800 -0.025 0.000 0.947 67 D HN 0.277 nan 8.370 nan 0.000 0.494 68 V N 0.907 120.798 119.914 -0.039 0.000 2.667 68 V HA -0.115 4.005 4.120 0.000 0.000 0.252 68 V C 2.612 178.672 176.094 -0.057 0.000 1.065 68 V CA 0.810 63.081 62.300 -0.049 0.000 1.083 68 V CB -0.382 31.411 31.823 -0.050 0.000 0.692 68 V HN 0.191 nan 8.190 nan 0.000 0.468 69 L N 0.284 121.478 121.223 -0.049 0.000 2.313 69 L HA 0.149 4.489 4.340 0.000 0.000 0.214 69 L C 1.791 178.633 176.870 -0.047 0.000 1.119 69 L CA 0.596 55.405 54.840 -0.051 0.000 0.809 69 L CB -0.489 41.544 42.059 -0.042 0.000 0.933 69 L HN 0.281 nan 8.230 nan 0.000 0.449 70 A N 1.215 124.013 122.820 -0.038 0.000 3.076 70 A HA 0.209 4.529 4.320 0.000 0.000 0.269 70 A C 0.676 178.243 177.584 -0.029 0.000 1.916 70 A CA 0.200 52.220 52.037 -0.028 0.000 1.492 70 A CB -0.742 18.246 19.000 -0.021 0.000 1.000 70 A HN 0.214 nan 8.150 nan 0.000 0.615 71 M N 0.820 120.398 119.600 -0.038 0.000 2.154 71 M HA 0.501 4.981 4.480 0.000 0.000 0.251 71 M C 0.767 177.073 176.300 0.010 0.000 1.200 71 M CA -0.050 55.226 55.300 -0.040 0.000 0.967 71 M CB 1.116 33.660 32.600 -0.093 0.000 1.362 71 M HN 0.681 nan 8.290 nan 0.000 0.522 72 S N -1.272 114.463 115.700 0.059 0.000 2.703 72 S HA 0.537 5.007 4.470 0.000 0.000 0.273 72 S C -1.346 173.414 174.600 0.267 0.000 1.178 72 S CA -1.262 57.008 58.200 0.117 0.000 0.838 72 S CB 1.730 64.980 63.200 0.083 0.000 1.178 72 S HN 0.596 nan 8.310 nan 0.000 0.494 73 K N -0.038 120.475 120.400 0.190 0.000 2.109 73 K HA 0.684 5.004 4.320 0.000 0.000 0.243 73 K C -0.886 175.736 176.600 0.036 0.000 1.006 73 K CA -0.752 55.630 56.287 0.158 0.000 0.917 73 K CB 1.130 33.643 32.500 0.022 0.000 1.081 73 K HN 0.607 nan 8.250 nan 0.000 0.468 74 I N 0.621 121.046 120.570 -0.243 0.000 2.582 74 I HA 0.187 4.357 4.170 0.000 0.000 0.292 74 I C -1.093 174.794 176.117 -0.383 0.000 1.066 74 I CA -0.561 60.542 61.300 -0.329 0.000 1.053 74 I CB 1.835 39.501 38.000 -0.556 0.000 1.241 74 I HN 0.587 nan 8.210 nan 0.000 0.421 75 E N 7.390 127.411 120.200 -0.299 0.000 2.191 75 E HA 0.553 4.903 4.350 0.000 0.000 0.278 75 E C -1.204 175.170 176.600 -0.377 0.000 0.972 75 E CA -0.662 55.556 56.400 -0.302 0.000 0.804 75 E CB 2.647 32.230 29.700 -0.196 0.000 1.110 75 E HN 0.446 nan 8.360 nan 0.000 0.394 76 I N 2.541 122.849 120.570 -0.436 0.000 2.466 76 I HA 0.195 4.365 4.170 0.000 0.000 0.289 76 I C -0.202 175.708 176.117 -0.345 0.000 1.026 76 I CA -0.773 60.224 61.300 -0.504 0.000 1.078 76 I CB 1.841 39.380 38.000 -0.769 0.000 1.249 76 I HN 0.252 nan 8.210 nan 0.000 0.429 77 K N 6.471 126.737 120.400 -0.223 0.000 2.315 77 K HA 0.255 4.575 4.320 0.000 0.000 0.291 77 K C 0.693 177.229 176.600 -0.107 0.000 1.074 77 K CA -0.191 56.020 56.287 -0.127 0.000 0.936 77 K CB 0.560 33.031 32.500 -0.050 0.000 1.049 77 K HN 0.690 nan 8.250 nan 0.000 0.471 78 L N 2.760 123.881 121.223 -0.169 0.000 2.275 78 L HA -0.159 4.181 4.340 0.000 0.000 0.215 78 L C 2.098 179.020 176.870 0.086 0.000 1.119 78 L CA 1.086 55.806 54.840 -0.199 0.000 0.790 78 L CB -0.347 41.463 42.059 -0.416 0.000 0.919 78 L HN 0.693 nan 8.230 nan 0.000 0.443 79 S N -2.161 113.592 115.700 0.089 0.000 2.603 79 S HA -0.113 4.357 4.470 0.000 0.000 0.229 79 S C 1.370 176.061 174.600 0.151 0.000 0.972 79 S CA 0.528 58.816 58.200 0.146 0.000 0.935 79 S CB -0.207 63.051 63.200 0.096 0.000 0.769 79 S HN 0.370 nan 8.310 nan 0.000 0.536 80 D N 1.241 121.726 120.400 0.142 0.000 2.333 80 D HA 0.219 4.859 4.640 0.000 0.000 0.208 80 D C 0.138 176.548 176.300 0.184 0.000 0.984 80 D CA 0.380 54.464 54.000 0.140 0.000 0.873 80 D CB 0.199 41.077 40.800 0.129 0.000 0.935 80 D HN 0.487 nan 8.370 nan 0.000 0.521 81 I N 2.470 123.204 120.570 0.273 0.000 2.307 81 I HA 0.212 4.382 4.170 0.000 0.000 0.287 81 I C -2.163 174.198 176.117 0.406 0.000 1.054 81 I CA -1.872 59.633 61.300 0.341 0.000 1.218 81 I CB 1.421 39.706 38.000 0.475 0.000 1.398 81 I HN -0.323 nan 8.210 nan 0.000 0.475 82 P HA 0.019 nan 4.420 nan 0.000 0.281 82 P C -0.159 177.081 177.300 -0.100 0.000 1.274 82 P CA -0.267 62.886 63.100 0.088 0.000 0.794 82 P CB 0.489 32.200 31.700 0.019 0.000 1.201 83 E N -0.423 119.564 120.200 -0.355 0.000 2.366 83 E HA 0.253 4.603 4.350 0.000 0.000 0.266 83 E C 0.996 177.421 176.600 -0.293 0.000 1.051 83 E CA 0.514 56.538 56.400 -0.628 0.000 0.884 83 E CB 0.102 29.502 29.700 -0.499 0.000 1.006 83 E HN 0.751 nan 8.360 nan 0.000 0.417 84 G N 2.758 111.406 108.800 -0.253 0.000 2.180 84 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 84 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 84 G C 0.324 175.172 174.900 -0.086 0.000 0.989 84 G CA 0.647 45.666 45.100 -0.135 0.000 0.692 84 G HN 0.330 nan 8.290 nan 0.000 0.526 85 K N 0.287 120.660 120.400 -0.045 0.000 2.159 85 K HA 0.416 4.736 4.320 0.000 0.000 0.266 85 K C -0.546 176.071 176.600 0.028 0.000 0.975 85 K CA -0.788 55.492 56.287 -0.012 0.000 0.865 85 K CB 0.871 33.381 32.500 0.017 0.000 1.087 85 K HN 0.186 nan 8.250 nan 0.000 0.446 86 N N 3.408 122.082 118.700 -0.042 0.000 2.419 86 N HA 0.271 5.011 4.740 0.000 0.000 0.277 86 N C -1.144 174.307 175.510 -0.100 0.000 1.006 86 N CA -0.507 52.505 53.050 -0.064 0.000 0.923 86 N CB 0.689 39.057 38.487 -0.199 0.000 1.140 86 N HN 0.411 nan 8.380 nan 0.000 0.488 87 M N 3.783 123.354 119.600 -0.050 0.000 2.311 87 M HA 0.690 5.170 4.480 0.000 0.000 0.325 87 M C -1.422 174.719 176.300 -0.266 0.000 1.061 87 M CA -0.640 54.550 55.300 -0.183 0.000 0.957 87 M CB 1.680 34.212 32.600 -0.114 0.000 1.646 87 M HN 0.556 nan 8.290 nan 0.000 0.434 88 A N 4.330 126.923 122.820 -0.378 0.000 2.324 88 A HA 0.890 5.210 4.320 0.000 0.000 0.330 88 A C -1.614 175.673 177.584 -0.495 0.000 1.165 88 A CA -0.399 51.565 52.037 -0.123 0.000 0.813 88 A CB 0.494 19.581 19.000 0.145 0.000 1.197 88 A HN 0.756 nan 8.150 nan 0.000 0.484 89 F N 0.466 120.511 119.950 0.158 0.000 2.565 89 F HA 0.511 5.038 4.527 0.000 0.000 0.313 89 F C 0.187 176.063 175.800 0.125 0.000 1.091 89 F CA -0.876 57.184 58.000 0.100 0.000 0.915 89 F CB 2.236 41.262 39.000 0.043 0.000 1.208 89 F HN 0.499 nan 8.300 nan 0.000 0.453 90 K N 2.139 122.710 120.400 0.286 0.000 2.349 90 K HA 0.308 4.628 4.320 0.000 0.000 0.288 90 K C -1.839 174.944 176.600 0.306 0.000 1.058 90 K CA -0.033 56.383 56.287 0.215 0.000 0.953 90 K CB 0.378 32.962 32.500 0.139 0.000 0.997 90 K HN 0.620 nan 8.250 nan 0.000 0.477 91 W N 5.586 126.908 121.300 0.037 0.000 3.326 91 W HA 0.319 4.979 4.660 0.000 0.000 0.333 91 W C -0.683 175.827 176.519 -0.014 0.000 1.108 91 W CA -0.702 56.647 57.345 0.008 0.000 1.245 91 W CB 0.907 30.367 29.460 -0.001 0.000 1.331 91 W HN 0.815 nan 8.180 nan 0.000 0.464 92 R N 4.079 124.303 120.500 -0.460 0.000 3.758 92 R HA -0.195 4.145 4.340 0.000 0.000 0.299 92 R C 1.217 177.351 176.300 -0.276 0.000 1.182 92 R CA 1.660 57.444 56.100 -0.527 0.000 0.809 92 R CB -1.552 28.166 30.300 -0.970 0.000 1.249 92 R HN 1.603 nan 8.270 nan 0.000 0.497 93 G N -0.766 107.951 108.800 -0.138 0.000 2.225 93 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 93 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 93 G C 0.133 174.997 174.900 -0.059 0.000 0.988 93 G CA 0.937 45.989 45.100 -0.081 0.000 0.625 93 G HN 0.401 nan 8.290 nan 0.000 0.527 94 K N 0.407 120.767 120.400 -0.067 0.000 2.258 94 K HA 0.616 4.936 4.320 0.000 0.000 0.236 94 K C -2.994 173.613 176.600 0.011 0.000 1.008 94 K CA -2.285 53.972 56.287 -0.050 0.000 0.869 94 K CB 1.749 34.193 32.500 -0.094 0.000 1.171 94 K HN -0.046 nan 8.250 nan 0.000 0.447 95 P HA 0.145 nan 4.420 nan 0.000 0.280 95 P C -1.402 175.863 177.300 -0.060 0.000 1.244 95 P CA -0.485 62.605 63.100 -0.018 0.000 0.784 95 P CB 0.567 32.208 31.700 -0.098 0.000 0.913 96 L N 4.671 125.981 121.223 0.145 0.000 2.319 96 L HA 0.566 4.906 4.340 0.000 0.000 0.281 96 L C -1.525 175.566 176.870 0.368 0.000 1.005 96 L CA -0.428 54.520 54.840 0.181 0.000 0.828 96 L CB 0.162 42.374 42.059 0.256 0.000 1.227 96 L HN 0.072 nan 8.230 nan 0.000 0.415 97 F N 5.002 125.013 119.950 0.101 0.000 2.408 97 F HA 0.558 5.085 4.527 0.000 0.000 0.344 97 F C 0.148 176.027 175.800 0.133 0.000 1.112 97 F CA -1.017 57.051 58.000 0.114 0.000 1.096 97 F CB 1.749 40.791 39.000 0.071 0.000 1.129 97 F HN 0.129 nan 8.300 nan 0.000 0.486 98 V N 4.933 125.080 119.914 0.389 0.000 2.380 98 V HA 0.423 4.543 4.120 0.000 0.000 0.286 98 V C -0.217 176.091 176.094 0.356 0.000 1.015 98 V CA -0.829 61.643 62.300 0.287 0.000 0.834 98 V CB 1.607 33.576 31.823 0.244 0.000 1.009 98 V HN 0.677 nan 8.190 nan 0.000 0.428 99 R N 2.796 123.523 120.500 0.378 0.000 2.387 99 R HA 0.450 4.790 4.340 0.000 0.000 0.314 99 R C -0.565 175.958 176.300 0.373 0.000 0.958 99 R CA -0.654 55.645 56.100 0.330 0.000 0.846 99 R CB 1.019 31.464 30.300 0.241 0.000 1.147 99 R HN 0.873 nan 8.270 nan 0.000 0.447 100 H N 4.897 124.029 119.070 0.104 0.000 2.761 100 H HA 0.221 4.777 4.556 0.000 0.000 0.284 100 H C -0.349 174.825 175.328 -0.258 0.000 1.105 100 H CA -0.597 55.229 56.048 -0.369 0.000 1.352 100 H CB 0.432 29.951 29.762 -0.405 0.000 1.423 100 H HN 0.358 nan 8.280 nan 0.000 0.464 101 R N 2.711 123.192 120.500 -0.032 0.000 2.490 101 R HA 0.132 4.472 4.340 0.000 0.000 0.278 101 R C 0.433 176.672 176.300 -0.101 0.000 1.069 101 R CA -0.400 55.671 56.100 -0.048 0.000 1.080 101 R CB 1.100 31.399 30.300 -0.001 0.000 1.030 101 R HN 0.623 nan 8.270 nan 0.000 0.491 102 T N -1.850 112.642 114.554 -0.104 0.000 2.824 102 T HA 0.124 4.474 4.350 0.000 0.000 0.277 102 T C 1.187 175.848 174.700 -0.066 0.000 0.975 102 T CA -0.795 61.238 62.100 -0.112 0.000 0.966 102 T CB 1.367 70.173 68.868 -0.103 0.000 1.054 102 T HN 0.609 nan 8.240 nan 0.000 0.533 103 K N 0.719 121.083 120.400 -0.059 0.000 2.026 103 K HA -0.143 4.177 4.320 0.000 0.000 0.208 103 K C 2.283 178.870 176.600 -0.021 0.000 1.048 103 K CA 1.504 57.771 56.287 -0.034 0.000 0.929 103 K CB -0.268 32.213 32.500 -0.031 0.000 0.713 103 K HN 0.749 nan 8.250 nan 0.000 0.439 104 K N 0.440 120.824 120.400 -0.026 0.000 2.063 104 K HA -0.198 4.122 4.320 0.000 0.000 0.208 104 K C 1.769 178.364 176.600 -0.008 0.000 1.048 104 K CA 1.800 58.077 56.287 -0.016 0.000 0.928 104 K CB -0.318 32.168 32.500 -0.022 0.000 0.713 104 K HN 0.287 nan 8.250 nan 0.000 0.442 105 E N 1.104 121.296 120.200 -0.014 0.000 2.051 105 E HA -0.132 4.218 4.350 0.000 0.000 0.192 105 E C 2.204 178.813 176.600 0.015 0.000 0.991 105 E CA 1.380 57.781 56.400 0.001 0.000 0.799 105 E CB -0.260 29.433 29.700 -0.011 0.000 0.748 105 E HN 0.345 nan 8.360 nan 0.000 0.449 106 I N 1.641 122.217 120.570 0.010 0.000 2.226 106 I HA -0.265 3.905 4.170 0.000 0.000 0.245 106 I C 1.800 177.934 176.117 0.028 0.000 1.100 106 I CA 1.013 62.328 61.300 0.024 0.000 1.374 106 I CB -0.265 37.746 38.000 0.019 0.000 1.057 106 I HN 0.023 nan 8.210 nan 0.000 0.413 107 D N 0.496 120.908 120.400 0.020 0.000 2.144 107 D HA -0.165 4.475 4.640 0.000 0.000 0.200 107 D C 2.262 178.576 176.300 0.023 0.000 0.978 107 D CA 1.085 55.099 54.000 0.023 0.000 0.833 107 D CB -0.234 40.575 40.800 0.015 0.000 0.961 107 D HN 0.439 nan 8.370 nan 0.000 0.470 108 Q N 0.223 120.037 119.800 0.023 0.000 2.124 108 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 108 Q C 1.816 177.834 176.000 0.031 0.000 0.977 108 Q CA 0.829 56.650 55.803 0.030 0.000 0.850 108 Q CB 0.114 28.875 28.738 0.038 0.000 0.901 108 Q HN 0.182 nan 8.270 nan 0.000 0.429 109 E N 0.377 120.592 120.200 0.026 0.000 2.208 109 E HA -0.090 4.260 4.350 0.000 0.000 0.193 109 E C 1.802 178.362 176.600 -0.067 0.000 0.988 109 E CA 0.987 57.388 56.400 0.002 0.000 0.828 109 E CB -0.173 29.540 29.700 0.021 0.000 0.763 109 E HN 0.354 nan 8.360 nan 0.000 0.478 110 A N 1.292 124.091 122.820 -0.034 0.000 1.968 110 A HA 0.023 4.343 4.320 0.000 0.000 0.217 110 A C 2.376 179.947 177.584 -0.022 0.000 1.169 110 A CA 1.595 53.609 52.037 -0.039 0.000 0.638 110 A CB -0.425 18.618 19.000 0.072 0.000 0.812 110 A HN 0.247 nan 8.150 nan 0.000 0.446 111 A N -0.066 122.756 122.820 0.003 0.000 1.858 111 A HA 0.120 4.440 4.320 0.000 0.000 0.216 111 A C 1.258 178.848 177.584 0.011 0.000 1.190 111 A CA 1.052 53.100 52.037 0.018 0.000 0.617 111 A CB -1.416 17.599 19.000 0.024 0.000 0.827 111 A HN 0.589 nan 8.150 nan 0.000 0.443 112 V N 1.545 121.461 119.914 0.002 0.000 2.964 112 V HA -0.130 3.990 4.120 0.000 0.000 0.286 112 V C 0.626 176.722 176.094 0.004 0.000 1.363 112 V CA 0.965 63.270 62.300 0.008 0.000 1.411 112 V CB -0.530 31.287 31.823 -0.011 0.000 0.835 112 V HN 0.632 nan 8.190 nan 0.000 0.487 113 E N 5.126 125.339 120.200 0.022 0.000 1.944 113 E HA 0.170 4.520 4.350 0.000 0.000 0.272 113 E C 0.668 177.280 176.600 0.021 0.000 1.195 113 E CA 0.061 56.476 56.400 0.026 0.000 0.926 113 E CB 0.827 30.544 29.700 0.029 0.000 1.051 113 E HN 0.434 nan 8.360 nan 0.000 0.404 114 V N 3.577 123.505 119.914 0.023 0.000 2.453 114 V HA -0.316 3.804 4.120 0.000 0.000 0.252 114 V C 2.165 178.277 176.094 0.029 0.000 1.068 114 V CA 2.215 64.530 62.300 0.026 0.000 1.070 114 V CB -0.828 31.029 31.823 0.057 0.000 0.664 114 V HN 0.764 nan 8.190 nan 0.000 0.461 115 S N -0.048 115.671 115.700 0.031 0.000 2.399 115 S HA -0.291 4.179 4.470 0.000 0.000 0.231 115 S C 1.855 176.466 174.600 0.018 0.000 1.022 115 S CA 1.552 59.768 58.200 0.026 0.000 0.983 115 S CB -0.443 62.773 63.200 0.026 0.000 0.803 115 S HN 0.723 nan 8.310 nan 0.000 0.480 116 Q N 0.812 120.622 119.800 0.016 0.000 2.123 116 Q HA 0.198 4.538 4.340 0.000 0.000 0.199 116 Q C 0.407 176.409 176.000 0.003 0.000 0.966 116 Q CA 0.314 56.124 55.803 0.012 0.000 0.845 116 Q CB -0.492 28.256 28.738 0.016 0.000 0.907 116 Q HN 0.544 nan 8.270 nan 0.000 0.439 117 L N 2.223 123.446 121.223 -0.000 0.000 2.573 117 L HA -0.122 4.218 4.340 0.000 0.000 0.290 117 L C 1.837 178.702 176.870 -0.009 0.000 1.247 117 L CA 0.190 55.022 54.840 -0.013 0.000 0.876 117 L CB 0.126 42.179 42.059 -0.009 0.000 1.123 117 L HN 0.322 nan 8.230 nan 0.000 0.505 118 R N 0.906 121.394 120.500 -0.020 0.000 2.153 118 R HA -0.058 4.282 4.340 0.000 0.000 0.218 118 R C 0.099 176.398 176.300 -0.002 0.000 1.072 118 R CA 1.045 57.137 56.100 -0.013 0.000 0.990 118 R CB 0.054 30.338 30.300 -0.026 0.000 0.889 118 R HN 0.610 nan 8.270 nan 0.000 0.452 119 D N 2.091 122.492 120.400 0.002 0.000 2.502 119 D HA 0.239 4.879 4.640 0.000 0.000 0.301 119 D C -2.443 173.871 176.300 0.024 0.000 1.202 119 D CA -2.778 51.233 54.000 0.018 0.000 0.878 119 D CB 1.157 41.974 40.800 0.028 0.000 1.062 119 D HN 0.112 nan 8.370 nan 0.000 0.499 120 P HA -0.010 nan 4.420 nan 0.000 0.258 120 P C -0.651 176.677 177.300 0.046 0.000 1.187 120 P CA 0.332 63.450 63.100 0.031 0.000 0.767 120 P CB 0.544 32.262 31.700 0.030 0.000 0.770 121 Q N 1.248 121.080 119.800 0.053 0.000 2.386 121 Q HA 0.227 4.567 4.340 0.000 0.000 0.274 121 Q C -0.728 175.325 176.000 0.087 0.000 1.011 121 Q CA -0.695 55.156 55.803 0.079 0.000 0.867 121 Q CB 2.092 30.876 28.738 0.077 0.000 1.409 121 Q HN 0.591 nan 8.270 nan 0.000 0.395 122 H N 1.476 120.574 119.070 0.047 0.000 2.511 122 H HA 0.035 4.591 4.556 0.000 0.000 0.346 122 H C 0.252 175.618 175.328 0.063 0.000 1.128 122 H CA 0.556 56.634 56.048 0.050 0.000 1.342 122 H CB 1.607 31.395 29.762 0.043 0.000 1.470 122 H HN 0.838 nan 8.280 nan 0.000 0.546 123 D N 3.051 123.352 120.400 -0.165 0.000 2.158 123 D HA -0.163 4.477 4.640 0.000 0.000 0.197 123 D C 2.009 178.442 176.300 0.220 0.000 0.995 123 D CA 1.161 55.186 54.000 0.041 0.000 0.846 123 D CB 0.044 40.824 40.800 -0.033 0.000 0.941 123 D HN 0.589 nan 8.370 nan 0.000 0.456 124 L N 0.027 121.523 121.223 0.456 0.000 2.622 124 L HA 0.007 4.347 4.340 0.000 0.000 0.233 124 L C 1.654 178.633 176.870 0.182 0.000 1.156 124 L CA 0.669 55.677 54.840 0.281 0.000 0.866 124 L CB -0.301 41.878 42.059 0.201 0.000 0.980 124 L HN 0.128 nan 8.230 nan 0.000 0.448 125 E N -0.224 120.092 120.200 0.192 0.000 2.474 125 E HA -0.001 4.349 4.350 0.000 0.000 0.194 125 E C 1.598 178.268 176.600 0.117 0.000 1.041 125 E CA 0.075 56.549 56.400 0.123 0.000 0.874 125 E CB 0.391 30.162 29.700 0.118 0.000 0.914 125 E HN 0.430 nan 8.360 nan 0.000 0.498 126 R N 0.285 120.873 120.500 0.146 0.000 2.365 126 R HA 0.122 4.462 4.340 0.000 0.000 0.223 126 R C 0.341 176.765 176.300 0.207 0.000 0.899 126 R CA 0.063 56.256 56.100 0.155 0.000 1.059 126 R CB 1.154 31.543 30.300 0.149 0.000 1.086 126 R HN -0.035 nan 8.270 nan 0.000 0.522 127 V N -3.083 116.959 119.914 0.213 0.000 3.040 127 V HA 0.442 4.562 4.120 0.000 0.000 0.312 127 V C 0.235 176.478 176.094 0.248 0.000 1.115 127 V CA -1.073 61.400 62.300 0.288 0.000 0.998 127 V CB 2.788 34.773 31.823 0.270 0.000 1.042 127 V HN -0.139 nan 8.190 nan 0.000 0.433 128 K N 0.020 120.624 120.400 0.339 0.000 2.240 128 K HA 0.351 4.671 4.320 0.000 0.000 0.202 128 K C 0.135 176.865 176.600 0.217 0.000 1.053 128 K CA 0.395 56.834 56.287 0.252 0.000 0.973 128 K CB 0.334 33.027 32.500 0.321 0.000 0.924 128 K HN 0.616 nan 8.250 nan 0.000 0.477 129 K N 1.484 122.062 120.400 0.297 0.000 2.425 129 K HA 0.206 4.526 4.320 0.000 0.000 0.259 129 K C -2.403 174.328 176.600 0.219 0.000 0.978 129 K CA -1.772 54.611 56.287 0.160 0.000 0.883 129 K CB 1.864 34.374 32.500 0.017 0.000 1.110 129 K HN -0.210 nan 8.250 nan 0.000 0.436 130 P HA -0.292 nan 4.420 nan 0.000 0.218 130 P C 0.987 178.323 177.300 0.060 0.000 1.150 130 P CA 1.366 64.531 63.100 0.109 0.000 0.841 130 P CB 0.249 31.993 31.700 0.073 0.000 0.784 131 E N -1.425 118.753 120.200 -0.037 0.000 2.516 131 E HA -0.141 4.209 4.350 0.000 0.000 0.199 131 E C -0.324 176.026 176.600 -0.417 0.000 1.069 131 E CA 0.528 56.789 56.400 -0.232 0.000 0.876 131 E CB -0.486 28.997 29.700 -0.362 0.000 0.843 131 E HN 0.381 nan 8.360 nan 0.000 0.530 132 W N 0.424 121.799 121.300 0.125 0.000 2.619 132 W HA 0.463 5.123 4.660 -0.000 0.000 0.327 132 W C -1.038 175.578 176.519 0.162 0.000 1.027 132 W CA -1.025 56.404 57.345 0.140 0.000 1.233 132 W CB 1.879 31.468 29.460 0.215 0.000 1.370 132 W HN -0.250 nan 8.180 nan 0.000 0.453 133 V N 6.297 126.443 119.914 0.388 0.000 2.448 133 V HA 0.617 4.737 4.120 0.000 0.000 0.295 133 V C -0.748 175.478 176.094 0.219 0.000 1.025 133 V CA -0.858 61.615 62.300 0.290 0.000 0.859 133 V CB 1.061 33.041 31.823 0.261 0.000 0.988 133 V HN 0.487 nan 8.190 nan 0.000 0.431 134 I N 7.735 128.357 120.570 0.088 0.000 2.418 134 I HA 0.552 4.722 4.170 0.000 0.000 0.287 134 I C -0.792 175.347 176.117 0.037 0.000 1.008 134 I CA -0.430 60.825 61.300 -0.076 0.000 1.104 134 I CB 1.678 39.290 38.000 -0.646 0.000 1.264 134 I HN 0.427 nan 8.210 nan 0.000 0.438 135 L N 5.897 127.160 121.223 0.068 0.000 2.415 135 L HA 0.551 4.891 4.340 0.000 0.000 0.256 135 L C -0.822 175.996 176.870 -0.086 0.000 1.010 135 L CA -1.011 53.839 54.840 0.016 0.000 0.826 135 L CB 2.471 44.528 42.059 -0.003 0.000 1.405 135 L HN 0.314 nan 8.230 nan 0.000 0.410 136 I N 1.657 122.158 120.570 -0.115 0.000 2.379 136 I HA 0.125 4.295 4.170 0.000 0.000 0.290 136 I C 1.162 177.009 176.117 -0.451 0.000 1.063 136 I CA 0.200 61.400 61.300 -0.167 0.000 1.351 136 I CB 0.876 38.832 38.000 -0.073 0.000 1.410 136 I HN 0.768 nan 8.210 nan 0.000 0.505 137 G N 6.646 114.960 108.800 -0.810 0.000 3.353 137 G HA2 0.297 4.257 3.960 0.000 0.000 0.247 137 G HA3 0.297 4.257 3.960 0.000 0.000 0.247 137 G C 0.037 174.543 174.900 -0.657 0.000 1.025 137 G CA -0.036 44.246 45.100 -1.363 0.000 1.863 137 G HN 0.374 nan 8.290 nan 0.000 0.635 138 V N 0.764 120.429 119.914 -0.415 0.000 2.376 138 V HA 0.169 4.289 4.120 0.000 0.000 0.287 138 V C 0.567 176.551 176.094 -0.183 0.000 1.015 138 V CA -1.436 60.724 62.300 -0.235 0.000 0.834 138 V CB 1.208 32.935 31.823 -0.160 0.000 1.001 138 V HN 0.405 nan 8.190 nan 0.000 0.428 139 C N 5.103 124.335 119.300 -0.114 0.000 2.538 139 C HA 0.067 4.527 4.460 0.000 0.000 0.408 139 C C 2.225 177.262 174.990 0.079 0.000 1.421 139 C CA 0.830 59.858 59.018 0.017 0.000 1.642 139 C CB 0.073 27.888 27.740 0.125 0.000 2.553 139 C HN 1.092 nan 8.230 nan 0.000 0.604 140 T N 2.012 116.661 114.554 0.158 0.000 3.163 140 T HA -0.098 4.252 4.350 0.000 0.000 0.260 140 T C 1.434 176.225 174.700 0.152 0.000 1.156 140 T CA 1.608 63.783 62.100 0.124 0.000 1.072 140 T CB -0.514 68.434 68.868 0.133 0.000 0.937 140 T HN 0.948 nan 8.240 nan 0.000 0.528 141 H N 1.177 120.295 119.070 0.079 0.000 2.320 141 H HA 0.234 4.790 4.556 0.000 0.000 0.312 141 H C 0.941 176.284 175.328 0.023 0.000 1.051 141 H CA 0.922 56.995 56.048 0.043 0.000 1.339 141 H CB -0.003 29.797 29.762 0.064 0.000 1.437 141 H HN 0.327 nan 8.280 nan 0.000 0.538 142 L N 0.074 121.208 121.223 -0.148 0.000 3.267 142 L HA 0.262 4.602 4.340 0.000 0.000 0.289 142 L C 0.911 177.754 176.870 -0.045 0.000 1.260 142 L CA 0.446 55.162 54.840 -0.206 0.000 1.034 142 L CB 1.606 43.450 42.059 -0.359 0.000 1.413 142 L HN 0.809 nan 8.230 nan 0.000 0.594 143 G N -0.676 108.121 108.800 -0.006 0.000 2.175 143 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 143 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 143 G C 0.433 175.324 174.900 -0.016 0.000 0.982 143 G CA 0.031 45.120 45.100 -0.018 0.000 0.641 143 G HN 0.349 nan 8.290 nan 0.000 0.527 144 c N -0.191 118.416 118.600 0.012 0.000 2.640 144 c HA 0.569 5.139 4.570 0.000 0.000 0.330 144 c C 1.355 175.434 174.090 -0.019 0.000 1.416 144 c CA -0.362 55.965 56.329 -0.003 0.000 2.396 144 c CB 1.115 43.623 42.510 -0.004 0.000 2.330 144 c HN 0.416 nan 8.230 nan 0.000 0.704 145 V N 3.116 123.028 119.914 -0.002 0.000 2.364 145 V HA 0.245 4.365 4.120 0.000 0.000 0.272 145 V C -2.077 174.068 176.094 0.085 0.000 1.036 145 V CA -0.967 61.346 62.300 0.022 0.000 0.880 145 V CB 0.779 32.648 31.823 0.076 0.000 0.991 145 V HN 0.762 nan 8.190 nan 0.000 0.460 146 P HA 0.230 nan 4.420 nan 0.000 0.268 146 P C -0.374 177.112 177.300 0.311 0.000 1.205 146 P CA -0.011 63.181 63.100 0.154 0.000 0.771 146 P CB 0.557 32.251 31.700 -0.009 0.000 0.858 147 I N 1.923 122.662 120.570 0.281 0.000 2.325 147 I HA 0.308 4.478 4.170 0.000 0.000 0.291 147 I C 0.746 177.019 176.117 0.260 0.000 1.019 147 I CA -0.707 60.736 61.300 0.237 0.000 1.302 147 I CB 1.035 39.143 38.000 0.180 0.000 1.401 147 I HN 0.343 nan 8.210 nan 0.000 0.485 148 A N 5.738 128.632 122.820 0.123 0.000 2.462 148 A HA 0.198 4.518 4.320 0.000 0.000 0.243 148 A C 0.869 178.357 177.584 -0.161 0.000 1.076 148 A CA -0.109 51.815 52.037 -0.188 0.000 0.773 148 A CB -0.029 18.795 19.000 -0.293 0.000 1.010 148 A HN 0.937 nan 8.150 nan 0.000 0.493 149 N N -1.625 116.928 118.700 -0.245 0.000 2.776 149 N HA -0.187 4.553 4.740 0.000 0.000 0.250 149 N C -0.047 175.442 175.510 -0.035 0.000 1.112 149 N CA 1.253 54.227 53.050 -0.125 0.000 0.733 149 N CB -1.674 36.747 38.487 -0.110 0.000 1.097 149 N HN 1.285 nan 8.380 nan 0.000 0.558 150 A N -0.821 122.016 122.820 0.028 0.000 2.437 150 A HA 0.952 5.272 4.320 0.000 0.000 0.292 150 A C 0.840 178.505 177.584 0.135 0.000 1.173 150 A CA 0.280 52.357 52.037 0.067 0.000 0.785 150 A CB 1.615 20.689 19.000 0.124 0.000 1.351 150 A HN 1.188 nan 8.150 nan 0.000 0.431 151 G N -0.304 108.512 108.800 0.026 0.000 2.710 151 G HA2 -0.021 3.939 3.960 0.000 0.000 0.668 151 G HA3 -0.021 3.939 3.960 0.000 0.000 0.668 151 G C -0.488 174.568 174.900 0.259 0.000 1.320 151 G CA 0.112 45.303 45.100 0.153 0.000 0.860 151 G HN 0.733 nan 8.290 nan 0.000 0.538 152 D N -0.119 120.563 120.400 0.470 0.000 2.319 152 D HA 0.267 4.907 4.640 0.000 0.000 0.230 152 D C 1.048 177.063 176.300 -0.476 0.000 1.094 152 D CA 0.643 54.567 54.000 -0.126 0.000 0.856 152 D CB -0.066 40.466 40.800 -0.446 0.000 0.915 152 D HN 0.287 nan 8.370 nan 0.000 0.517 153 F N -0.792 119.235 119.950 0.128 0.000 2.781 153 F HA 0.282 4.809 4.527 0.000 0.000 0.322 153 F C 1.696 177.530 175.800 0.056 0.000 1.108 153 F CA -0.500 57.552 58.000 0.086 0.000 1.179 153 F CB 0.479 39.547 39.000 0.114 0.000 1.072 153 F HN -0.054 nan 8.300 nan 0.000 0.545 154 G N 0.792 109.689 108.800 0.162 0.000 2.203 154 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 154 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 154 G C 1.028 175.940 174.900 0.021 0.000 1.012 154 G CA 0.438 45.574 45.100 0.059 0.000 0.749 154 G HN 0.703 nan 8.290 nan 0.000 0.512 155 G N -1.024 107.834 108.800 0.097 0.000 2.534 155 G HA2 0.560 4.520 3.960 0.000 0.000 0.224 155 G HA3 0.560 4.520 3.960 0.000 0.000 0.224 155 G C -0.044 174.681 174.900 -0.293 0.000 1.822 155 G CA 0.239 45.322 45.100 -0.028 0.000 0.805 155 G HN 0.545 nan 8.290 nan 0.000 0.649 156 Y N -2.141 118.318 120.300 0.266 0.000 2.571 156 Y HA 0.585 5.135 4.550 0.000 0.000 0.341 156 Y C -1.690 174.424 175.900 0.357 0.000 1.076 156 Y CA -1.180 57.074 58.100 0.255 0.000 1.029 156 Y CB 2.060 40.644 38.460 0.207 0.000 1.308 156 Y HN 0.345 nan 8.280 nan 0.000 0.461 157 Y N 1.673 122.148 120.300 0.291 0.000 2.338 157 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 157 Y C -1.055 174.930 175.900 0.143 0.000 0.968 157 Y CA -1.737 56.431 58.100 0.113 0.000 1.123 157 Y CB 1.282 39.715 38.460 -0.045 0.000 1.165 157 Y HN 0.881 nan 8.280 nan 0.000 0.452 158 C N 10.315 129.355 119.300 -0.433 0.000 2.303 158 C HA 0.401 4.861 4.460 0.000 0.000 0.341 158 C C -1.109 173.448 174.990 -0.721 0.000 1.244 158 C CA -1.900 56.920 59.018 -0.331 0.000 1.765 158 C CB 0.104 27.817 27.740 -0.044 0.000 2.379 158 C HN 0.815 nan 8.230 nan 0.000 0.530 159 P HA 0.003 nan 4.420 nan 0.000 0.233 159 P C 1.417 178.590 177.300 -0.213 0.000 1.167 159 P CA 1.008 63.956 63.100 -0.255 0.000 0.770 159 P CB -0.058 31.621 31.700 -0.035 0.000 0.837 160 c N -0.835 117.615 118.600 -0.250 0.000 2.453 160 c HA -0.051 4.519 4.570 0.000 0.000 0.277 160 c C 1.750 175.405 174.090 -0.724 0.000 1.262 160 c CA 1.144 57.211 56.329 -0.436 0.000 1.718 160 c CB -1.923 40.365 42.510 -0.369 0.000 2.031 160 c HN 0.406 nan 8.230 nan 0.000 0.480 161 H N -1.894 117.176 119.070 -0.001 0.000 2.985 161 H HA 0.363 4.919 4.556 0.000 0.000 0.246 161 H C 1.046 176.350 175.328 -0.039 0.000 1.181 161 H CA 0.526 56.581 56.048 0.012 0.000 0.972 161 H CB -0.130 29.669 29.762 0.061 0.000 2.016 161 H HN 0.344 nan 8.280 nan 0.000 0.672 162 G N 1.101 109.855 108.800 -0.076 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 -0.193 174.732 174.900 0.040 0.000 1.089 162 G CA 0.302 45.388 45.100 -0.024 0.000 0.939 162 G HN 0.323 nan 8.290 nan 0.000 0.499 163 S N 0.621 116.235 115.700 -0.143 0.000 2.475 163 S HA 0.508 4.978 4.470 0.000 0.000 0.281 163 S C 0.198 174.783 174.600 -0.024 0.000 1.198 163 S CA -0.548 57.617 58.200 -0.060 0.000 1.063 163 S CB 0.521 63.653 63.200 -0.113 0.000 0.972 163 S HN 0.438 nan 8.310 nan 0.000 0.486 164 H N 2.549 121.604 119.070 -0.025 0.000 2.459 164 H HA 0.368 4.924 4.556 0.000 0.000 0.332 164 H C -1.111 174.113 175.328 -0.174 0.000 1.094 164 H CA -0.273 55.870 56.048 0.159 0.000 1.224 164 H CB 0.991 30.972 29.762 0.365 0.000 1.449 164 H HN 0.518 nan 8.280 nan 0.000 0.484 165 Y N 0.904 121.343 120.300 0.231 0.000 2.562 165 Y HA 0.105 4.655 4.550 0.000 0.000 0.343 165 Y C 0.385 176.374 175.900 0.149 0.000 1.025 165 Y CA -1.019 57.154 58.100 0.121 0.000 1.082 165 Y CB 1.241 39.829 38.460 0.213 0.000 1.264 165 Y HN 0.681 nan 8.280 nan 0.000 0.478 166 D N -0.193 120.347 120.400 0.235 0.000 2.529 166 D HA 0.437 5.077 4.640 0.000 0.000 0.273 166 D C 0.494 176.959 176.300 0.274 0.000 1.197 166 D CA -0.613 53.517 54.000 0.217 0.000 1.070 166 D CB 0.686 41.548 40.800 0.102 0.000 1.134 166 D HN 0.559 nan 8.370 nan 0.000 0.590 167 A N -0.754 122.178 122.820 0.186 0.000 2.255 167 A HA 0.045 4.365 4.320 0.000 0.000 0.206 167 A C 1.696 179.401 177.584 0.202 0.000 1.193 167 A CA 0.831 52.960 52.037 0.153 0.000 0.794 167 A CB -0.861 18.182 19.000 0.072 0.000 0.794 167 A HN 0.384 nan 8.150 nan 0.000 0.481 168 S N -1.759 114.063 115.700 0.204 0.000 2.523 168 S HA 0.381 4.851 4.470 0.000 0.000 0.217 168 S C 1.305 176.030 174.600 0.209 0.000 0.996 168 S CA 1.129 59.437 58.200 0.179 0.000 0.921 168 S CB -0.144 63.125 63.200 0.115 0.000 0.829 168 S HN 1.678 nan 8.310 nan 0.000 0.495 169 G N 1.659 110.626 108.800 0.278 0.000 2.143 169 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 169 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 169 G C 0.000 175.065 174.900 0.274 0.000 0.981 169 G CA -0.054 45.183 45.100 0.228 0.000 0.665 169 G HN 0.528 nan 8.290 nan 0.000 0.528 170 R N -0.397 120.253 120.500 0.250 0.000 2.441 170 R HA 0.534 4.875 4.340 0.000 0.000 0.284 170 R C 0.348 176.747 176.300 0.166 0.000 1.070 170 R CA -0.787 55.426 56.100 0.188 0.000 1.047 170 R CB 1.066 31.408 30.300 0.070 0.000 1.016 170 R HN 0.263 nan 8.270 nan 0.000 0.477 171 I N 2.700 123.299 120.570 0.049 0.000 2.471 171 I HA 0.014 4.184 4.170 0.000 0.000 0.286 171 I C 0.631 176.573 176.117 -0.291 0.000 1.079 171 I CA 0.468 61.578 61.300 -0.316 0.000 1.398 171 I CB 0.512 38.349 38.000 -0.272 0.000 1.403 171 I HN 0.560 nan 8.210 nan 0.000 0.530 172 R N 5.487 125.728 120.500 -0.431 0.000 2.342 172 R HA 0.326 4.666 4.340 0.000 0.000 0.204 172 R C 0.040 176.169 176.300 -0.285 0.000 0.882 172 R CA 0.046 55.860 56.100 -0.477 0.000 1.041 172 R CB 0.217 29.805 30.300 -1.186 0.000 1.188 172 R HN 0.545 nan 8.270 nan 0.000 0.598 173 K N -0.543 119.734 120.400 -0.205 0.000 2.546 173 K HA 0.442 4.762 4.320 0.000 0.000 0.264 173 K C -0.888 175.714 176.600 0.005 0.000 0.937 173 K CA 0.158 56.411 56.287 -0.057 0.000 0.833 173 K CB 2.203 34.682 32.500 -0.035 0.000 1.378 173 K HN 0.195 nan 8.250 nan 0.000 0.432 174 G N 2.296 111.098 108.800 0.004 0.000 2.409 174 G HA2 -0.108 3.852 3.960 0.000 0.000 0.421 174 G HA3 -0.108 3.852 3.960 0.000 0.000 0.421 174 G C -2.364 172.475 174.900 -0.103 0.000 1.259 174 G CA -0.361 44.736 45.100 -0.005 0.000 1.011 174 G HN 0.451 nan 8.290 nan 0.000 0.497 175 P HA 0.375 nan 4.420 nan 0.000 0.245 175 P C 0.952 178.111 177.300 -0.235 0.000 1.203 175 P CA 1.236 64.162 63.100 -0.289 0.000 0.792 175 P CB 0.123 31.492 31.700 -0.551 0.000 0.997 176 A N 2.932 125.646 122.820 -0.176 0.000 2.511 176 A HA 0.215 4.535 4.320 0.000 0.000 0.242 176 A C -0.926 176.649 177.584 -0.014 0.000 1.069 176 A CA -0.763 51.269 52.037 -0.008 0.000 0.763 176 A CB -0.189 18.834 19.000 0.038 0.000 1.001 176 A HN 0.117 nan 8.150 nan 0.000 0.498 177 P HA 0.096 nan 4.420 nan 0.000 0.222 177 P C 0.051 177.370 177.300 0.031 0.000 1.157 177 P CA 0.780 63.895 63.100 0.025 0.000 0.816 177 P CB 0.206 31.930 31.700 0.039 0.000 0.813 178 L N -0.550 120.712 121.223 0.065 0.000 2.309 178 L HA 0.431 4.771 4.340 0.000 0.000 0.261 178 L C 0.289 177.248 176.870 0.148 0.000 1.021 178 L CA -1.323 53.565 54.840 0.080 0.000 0.823 178 L CB 1.091 43.191 42.059 0.069 0.000 1.366 178 L HN -0.259 nan 8.230 nan 0.000 0.423 179 N N 1.078 119.857 118.700 0.132 0.000 2.508 179 N HA 0.317 5.057 4.740 0.000 0.000 0.264 179 N C -0.469 175.125 175.510 0.141 0.000 1.216 179 N CA -0.335 52.826 53.050 0.185 0.000 0.943 179 N CB 0.757 39.319 38.487 0.124 0.000 1.113 179 N HN 0.388 nan 8.380 nan 0.000 0.447 180 L N 0.712 121.986 121.223 0.085 0.000 2.525 180 L HA -0.025 4.315 4.340 0.000 0.000 0.278 180 L C 1.364 178.221 176.870 -0.022 0.000 1.218 180 L CA 0.354 55.142 54.840 -0.086 0.000 0.878 180 L CB 0.099 41.978 42.059 -0.301 0.000 1.127 180 L HN 0.443 nan 8.230 nan 0.000 0.492 181 E N 2.025 122.206 120.200 -0.032 0.000 2.414 181 E HA 0.099 4.449 4.350 0.000 0.000 0.263 181 E C -1.095 175.531 176.600 0.042 0.000 1.000 181 E CA -0.413 55.995 56.400 0.012 0.000 0.914 181 E CB 0.981 30.685 29.700 0.007 0.000 0.948 181 E HN 0.291 nan 8.360 nan 0.000 0.444 182 V N 8.131 128.096 119.914 0.085 0.000 2.350 182 V HA 0.277 4.397 4.120 0.000 0.000 0.276 182 V C -1.673 174.518 176.094 0.162 0.000 1.028 182 V CA -1.300 61.088 62.300 0.146 0.000 0.860 182 V CB 1.010 32.933 31.823 0.167 0.000 0.990 182 V HN 0.726 nan 8.190 nan 0.000 0.453 183 P HA 0.322 nan 4.420 nan 0.000 0.278 183 P C -0.316 177.126 177.300 0.238 0.000 1.266 183 P CA -0.477 62.758 63.100 0.225 0.000 0.807 183 P CB 1.024 32.885 31.700 0.269 0.000 1.094 184 S N 0.387 116.179 115.700 0.154 0.000 2.548 184 S HA 0.461 4.931 4.470 0.000 0.000 0.277 184 S C -0.251 174.402 174.600 0.089 0.000 1.315 184 S CA 0.079 58.304 58.200 0.041 0.000 1.050 184 S CB -0.562 62.657 63.200 0.032 0.000 0.918 184 S HN 0.563 nan 8.310 nan 0.000 0.497 185 Y N -0.328 119.911 120.300 -0.102 0.000 2.788 185 Y HA 0.745 5.295 4.550 0.000 0.000 0.335 185 Y C -1.075 174.716 175.900 -0.182 0.000 1.287 185 Y CA -1.330 56.650 58.100 -0.200 0.000 1.068 185 Y CB 0.900 39.178 38.460 -0.303 0.000 1.340 185 Y HN 0.670 nan 8.280 nan 0.000 0.449 186 E N 0.315 120.498 120.200 -0.029 0.000 2.392 186 E HA 0.457 4.807 4.350 0.000 0.000 0.281 186 E C -2.183 174.310 176.600 -0.179 0.000 1.088 186 E CA -0.876 55.491 56.400 -0.054 0.000 0.850 186 E CB 1.611 31.294 29.700 -0.028 0.000 1.267 186 E HN 0.420 nan 8.360 nan 0.000 0.438 187 F N 0.688 120.641 119.950 0.006 0.000 2.410 187 F HA 0.682 5.209 4.527 -0.000 0.000 0.324 187 F C 1.076 176.847 175.800 -0.049 0.000 1.093 187 F CA 0.313 58.285 58.000 -0.047 0.000 1.028 187 F CB 1.786 40.759 39.000 -0.045 0.000 1.309 187 F HN 0.731 nan 8.300 nan 0.000 0.499 188 T N -3.205 111.434 114.554 0.142 0.000 2.696 188 T HA 0.554 4.904 4.350 0.000 0.000 0.291 188 T C -0.194 174.542 174.700 0.060 0.000 1.095 188 T CA -0.830 61.306 62.100 0.059 0.000 1.026 188 T CB 0.849 69.716 68.868 -0.002 0.000 1.390 188 T HN 0.412 nan 8.240 nan 0.000 0.513 189 S N 1.107 116.825 115.700 0.029 0.000 2.587 189 S HA 0.227 4.697 4.470 0.000 0.000 0.252 189 S C 0.078 174.689 174.600 0.017 0.000 1.282 189 S CA 0.364 58.577 58.200 0.022 0.000 0.977 189 S CB -0.465 62.742 63.200 0.012 0.000 1.015 189 S HN 1.181 nan 8.310 nan 0.000 0.557 190 D N 1.420 121.827 120.400 0.013 0.000 2.733 190 D HA -0.239 4.401 4.640 0.000 0.000 0.228 190 D C -0.261 176.043 176.300 0.007 0.000 1.182 190 D CA 1.032 55.037 54.000 0.008 0.000 0.620 190 D CB -2.380 38.419 40.800 -0.002 0.000 1.027 190 D HN 0.829 nan 8.370 nan 0.000 0.415 191 D N -1.144 119.270 120.400 0.024 0.000 2.982 191 D HA -0.254 4.386 4.640 0.000 0.000 0.207 191 D C -0.430 175.855 176.300 -0.025 0.000 1.258 191 D CA 0.879 54.897 54.000 0.030 0.000 0.758 191 D CB -0.780 40.050 40.800 0.051 0.000 0.886 191 D HN 0.502 nan 8.370 nan 0.000 0.389 192 M N 0.251 119.831 119.600 -0.034 0.000 2.631 192 M HA 0.603 5.083 4.480 0.000 0.000 0.288 192 M C -0.430 175.745 176.300 -0.208 0.000 1.260 192 M CA -1.213 54.003 55.300 -0.139 0.000 0.842 192 M CB 2.328 34.856 32.600 -0.120 0.000 1.743 192 M HN 0.146 nan 8.290 nan 0.000 0.461 193 V N 2.698 122.381 119.914 -0.386 0.000 2.686 193 V HA 0.615 4.735 4.120 0.000 0.000 0.306 193 V C -1.568 174.257 176.094 -0.447 0.000 1.065 193 V CA -0.543 61.419 62.300 -0.564 0.000 0.894 193 V CB 2.300 33.547 31.823 -0.961 0.000 1.004 193 V HN 0.770 nan 8.190 nan 0.000 0.424 194 I N 6.934 127.295 120.570 -0.348 0.000 2.330 194 I HA 0.486 4.656 4.170 0.000 0.000 0.289 194 I C -0.423 175.520 176.117 -0.290 0.000 1.001 194 I CA -0.802 60.323 61.300 -0.292 0.000 1.193 194 I CB 1.798 39.688 38.000 -0.182 0.000 1.345 194 I HN 0.299 nan 8.210 nan 0.000 0.461 195 V N 5.581 125.241 119.914 -0.423 0.000 2.472 195 V HA 0.919 5.039 4.120 0.000 0.000 0.290 195 V C 0.586 176.446 176.094 -0.389 0.000 1.037 195 V CA -0.131 61.888 62.300 -0.468 0.000 0.908 195 V CB 0.960 32.279 31.823 -0.840 0.000 0.985 195 V HN 1.088 nan 8.190 nan 0.000 0.454 196 G N 0.000 108.746 108.800 -0.091 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 45.221 45.100 0.201 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925