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 2ff1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMXXXXX DATA SEQUENCE XXXXXXXXYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.593 174.600 -0.011 0.000 1.055 0 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 0 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 K N 1.347 121.734 120.400 -0.022 0.000 2.156 3 K HA 0.600 4.911 4.320 -0.015 0.000 0.254 3 K C -0.781 175.801 176.600 -0.029 0.000 0.950 3 K CA -0.949 55.324 56.287 -0.024 0.000 0.849 3 K CB 1.157 33.642 32.500 -0.026 0.000 1.100 3 K HN 0.504 nan 8.250 nan 0.000 0.434 4 N N 1.320 120.002 118.700 -0.030 0.000 2.483 4 N HA 0.116 4.848 4.740 -0.015 0.000 0.264 4 N C -0.850 174.633 175.510 -0.045 0.000 1.197 4 N CA -0.099 52.928 53.050 -0.038 0.000 0.927 4 N CB 1.036 39.503 38.487 -0.034 0.000 1.065 4 N HN 0.346 nan 8.380 nan 0.000 0.461 5 V N 2.104 121.980 119.914 -0.063 0.000 2.760 5 V HA 0.416 4.527 4.120 -0.015 0.000 0.309 5 V C -0.217 175.819 176.094 -0.097 0.000 1.077 5 V CA -0.829 61.431 62.300 -0.067 0.000 0.910 5 V CB 2.445 34.227 31.823 -0.070 0.000 1.008 5 V HN 0.263 nan 8.190 nan 0.000 0.424 6 V N 4.893 124.768 119.914 -0.066 0.000 2.540 6 V HA 0.506 4.617 4.120 -0.015 0.000 0.302 6 V C -0.653 175.417 176.094 -0.041 0.000 1.035 6 V CA -0.655 61.603 62.300 -0.069 0.000 0.873 6 V CB 1.860 33.672 31.823 -0.018 0.000 0.992 6 V HN 0.680 nan 8.190 nan 0.000 0.428 7 L N 4.245 125.440 121.223 -0.047 0.000 2.264 7 L HA 0.622 4.954 4.340 -0.015 0.000 0.289 7 L C -0.413 176.501 176.870 0.072 0.000 1.044 7 L CA 0.271 55.121 54.840 0.016 0.000 0.807 7 L CB 1.205 43.273 42.059 0.014 0.000 1.192 7 L HN 0.688 nan 8.230 nan 0.000 0.425 8 D N 3.916 124.348 120.400 0.053 0.000 2.472 8 D HA 0.287 4.918 4.640 -0.015 0.000 0.234 8 D C -0.725 175.578 176.300 0.005 0.000 1.088 8 D CA -0.114 53.890 54.000 0.008 0.000 0.882 8 D CB 0.267 41.076 40.800 0.015 0.000 1.037 8 D HN 0.771 nan 8.370 nan 0.000 0.520 9 H N -0.165 118.852 119.070 -0.088 0.000 2.864 9 H HA 0.614 5.161 4.556 -0.015 0.000 0.354 9 H C -0.547 174.657 175.328 -0.206 0.000 1.208 9 H CA -0.849 55.103 56.048 -0.160 0.000 1.191 9 H CB 1.187 30.823 29.762 -0.211 0.000 1.889 9 H HN 0.009 nan 8.280 nan 0.000 0.574 10 D N -0.666 119.634 120.400 -0.168 0.000 2.696 10 D HA 0.166 4.797 4.640 -0.015 0.000 0.269 10 D C 1.065 177.228 176.300 -0.228 0.000 1.319 10 D CA -0.116 53.711 54.000 -0.289 0.000 0.826 10 D CB -0.260 40.272 40.800 -0.446 0.000 1.086 10 D HN 1.174 nan 8.370 nan 0.000 0.481 11 G N 0.528 109.285 108.800 -0.071 0.000 2.203 11 G HA2 -0.379 3.573 3.960 -0.015 0.000 0.263 11 G HA3 -0.379 3.573 3.960 -0.015 0.000 0.263 11 G C 0.240 174.986 174.900 -0.257 0.000 1.012 11 G CA 0.509 45.457 45.100 -0.254 0.000 0.749 11 G HN 0.610 nan 8.290 nan 0.000 0.512 12 N N -1.184 117.321 118.700 -0.326 0.000 2.476 12 N HA 0.595 5.327 4.740 -0.015 0.000 0.287 12 N C 1.853 177.326 175.510 -0.062 0.000 1.262 12 N CA -0.756 52.215 53.050 -0.132 0.000 0.980 12 N CB 0.220 38.608 38.487 -0.165 0.000 1.163 12 N HN -0.144 nan 8.380 nan 0.000 0.592 13 L N 0.415 121.707 121.223 0.115 0.000 2.012 13 L HA -0.180 4.151 4.340 -0.015 0.000 0.210 13 L C 1.682 178.661 176.870 0.182 0.000 1.073 13 L CA 1.786 56.755 54.840 0.216 0.000 0.748 13 L CB -1.647 40.565 42.059 0.256 0.000 0.891 13 L HN 0.765 nan 8.230 nan 0.000 0.431 14 D N -1.055 119.479 120.400 0.224 0.000 2.219 14 D HA -0.197 4.435 4.640 -0.015 0.000 0.205 14 D C 1.454 177.777 176.300 0.037 0.000 0.970 14 D CA 0.797 54.957 54.000 0.267 0.000 0.851 14 D CB -0.444 40.618 40.800 0.436 0.000 0.943 14 D HN 0.369 nan 8.370 nan 0.000 0.488 15 D N 0.061 120.371 120.400 -0.150 0.000 2.117 15 D HA -0.128 4.503 4.640 -0.015 0.000 0.197 15 D C 1.929 177.927 176.300 -0.504 0.000 0.987 15 D CA 0.878 54.648 54.000 -0.385 0.000 0.829 15 D CB -0.315 40.114 40.800 -0.618 0.000 0.961 15 D HN 0.325 nan 8.370 nan 0.000 0.460 16 F N 0.813 120.662 119.950 -0.168 0.000 2.259 16 F HA -0.116 4.402 4.527 -0.014 0.000 0.298 16 F C 2.538 178.218 175.800 -0.199 0.000 1.088 16 F CA 0.114 57.988 58.000 -0.210 0.000 1.358 16 F CB -0.147 38.753 39.000 -0.167 0.000 1.040 16 F HN -0.198 nan 8.300 nan 0.000 0.505 17 V N 0.010 119.889 119.914 -0.057 0.000 2.427 17 V HA -0.283 3.828 4.120 -0.015 0.000 0.248 17 V C 2.540 178.563 176.094 -0.117 0.000 1.051 17 V CA 1.697 63.878 62.300 -0.199 0.000 1.048 17 V CB -1.170 30.410 31.823 -0.406 0.000 0.666 17 V HN 0.353 nan 8.190 nan 0.000 0.456 18 A N -0.424 122.356 122.820 -0.067 0.000 1.902 18 A HA -0.269 4.042 4.320 -0.015 0.000 0.217 18 A C 2.289 179.830 177.584 -0.071 0.000 1.181 18 A CA 2.318 54.328 52.037 -0.045 0.000 0.623 18 A CB -0.513 18.459 19.000 -0.047 0.000 0.818 18 A HN 0.509 nan 8.150 nan 0.000 0.443 19 M N -0.318 119.221 119.600 -0.102 0.000 2.117 19 M HA -0.127 4.344 4.480 -0.015 0.000 0.262 19 M C 1.935 178.209 176.300 -0.043 0.000 1.065 19 M CA 1.889 57.142 55.300 -0.078 0.000 1.114 19 M CB -0.230 32.331 32.600 -0.065 0.000 1.361 19 M HN 0.222 nan 8.290 nan 0.000 0.408 20 V N 1.107 120.989 119.914 -0.053 0.000 2.343 20 V HA -0.303 3.809 4.120 -0.015 0.000 0.247 20 V C 2.394 178.450 176.094 -0.064 0.000 1.051 20 V CA 1.709 63.971 62.300 -0.063 0.000 1.036 20 V CB -0.703 31.055 31.823 -0.108 0.000 0.654 20 V HN 0.523 nan 8.190 nan 0.000 0.451 21 L N -0.841 120.340 121.223 -0.069 0.000 2.012 21 L HA -0.215 4.116 4.340 -0.015 0.000 0.210 21 L C 2.398 179.242 176.870 -0.043 0.000 1.073 21 L CA 1.689 56.497 54.840 -0.054 0.000 0.748 21 L CB -0.468 41.578 42.059 -0.021 0.000 0.891 21 L HN 0.302 nan 8.230 nan 0.000 0.431 22 L N -0.794 120.403 121.223 -0.043 0.000 2.046 22 L HA -0.181 4.150 4.340 -0.015 0.000 0.208 22 L C 2.793 179.634 176.870 -0.048 0.000 1.077 22 L CA 1.187 55.997 54.840 -0.050 0.000 0.747 22 L CB -0.766 41.250 42.059 -0.071 0.000 0.896 22 L HN 0.238 nan 8.230 nan 0.000 0.432 23 A N 0.025 122.824 122.820 -0.035 0.000 1.969 23 A HA -0.151 4.160 4.320 -0.015 0.000 0.218 23 A C 2.469 180.056 177.584 0.004 0.000 1.169 23 A CA 1.680 53.719 52.037 0.003 0.000 0.635 23 A CB -0.478 18.557 19.000 0.057 0.000 0.810 23 A HN 0.516 nan 8.150 nan 0.000 0.445 24 S N -0.356 115.331 115.700 -0.020 0.000 2.470 24 S HA 0.024 4.486 4.470 -0.015 0.000 0.225 24 S C 0.748 175.327 174.600 -0.035 0.000 1.006 24 S CA 0.195 58.378 58.200 -0.029 0.000 0.934 24 S CB -0.307 62.861 63.200 -0.054 0.000 0.778 24 S HN 0.496 nan 8.310 nan 0.000 0.517 25 N N 3.004 121.682 118.700 -0.036 0.000 3.331 25 N HA 0.115 4.846 4.740 -0.015 0.000 0.303 25 N C 0.792 176.287 175.510 -0.025 0.000 1.326 25 N CA 0.552 53.580 53.050 -0.037 0.000 1.207 25 N CB 0.817 39.279 38.487 -0.041 0.000 1.477 25 N HN 0.645 nan 8.380 nan 0.000 0.541 26 T N -2.293 112.251 114.554 -0.016 0.000 2.929 26 T HA -0.089 4.252 4.350 -0.015 0.000 0.271 26 T C 1.432 176.126 174.700 -0.009 0.000 1.085 26 T CA 0.872 62.968 62.100 -0.006 0.000 1.125 26 T CB 0.233 69.104 68.868 0.006 0.000 0.874 26 T HN 0.138 nan 8.240 nan 0.000 0.494 27 E N 1.115 121.307 120.200 -0.013 0.000 2.106 27 E HA -0.044 4.298 4.350 -0.015 0.000 0.192 27 E C 2.092 178.684 176.600 -0.013 0.000 0.984 27 E CA 0.905 57.297 56.400 -0.012 0.000 0.806 27 E CB 0.029 29.721 29.700 -0.014 0.000 0.750 27 E HN 0.491 nan 8.360 nan 0.000 0.458 28 K N -0.250 120.140 120.400 -0.017 0.000 2.313 28 K HA 0.171 4.482 4.320 -0.015 0.000 0.197 28 K C 0.543 177.129 176.600 -0.023 0.000 1.061 28 K CA 0.162 56.437 56.287 -0.020 0.000 0.980 28 K CB 1.004 33.491 32.500 -0.020 0.000 0.888 28 K HN -0.100 nan 8.250 nan 0.000 0.502 29 V N 2.170 122.069 119.914 -0.025 0.000 2.540 29 V HA 0.372 4.483 4.120 -0.015 0.000 0.302 29 V C -0.370 175.705 176.094 -0.031 0.000 1.035 29 V CA -1.001 61.279 62.300 -0.033 0.000 0.873 29 V CB 2.379 34.177 31.823 -0.042 0.000 0.992 29 V HN 0.064 nan 8.190 nan 0.000 0.428 30 R N 4.033 124.512 120.500 -0.036 0.000 2.272 30 R HA 0.450 4.781 4.340 -0.015 0.000 0.323 30 R C -1.183 175.075 176.300 -0.070 0.000 1.002 30 R CA -0.801 55.282 56.100 -0.029 0.000 0.900 30 R CB 0.972 31.264 30.300 -0.014 0.000 1.151 30 R HN 0.604 nan 8.270 nan 0.000 0.507 31 L N 7.693 128.848 121.223 -0.113 0.000 2.433 31 L HA 0.165 4.497 4.340 -0.015 0.000 0.284 31 L C 0.843 177.531 176.870 -0.304 0.000 1.120 31 L CA 0.354 55.025 54.840 -0.282 0.000 0.879 31 L CB 0.560 42.358 42.059 -0.434 0.000 1.232 31 L HN 0.736 nan 8.230 nan 0.000 0.454 32 I N 1.584 122.031 120.570 -0.206 0.000 3.793 32 I HA 0.575 4.736 4.170 -0.015 0.000 0.315 32 I C 0.699 176.786 176.117 -0.050 0.000 1.275 32 I CA 0.202 61.460 61.300 -0.071 0.000 1.214 32 I CB -0.395 37.589 38.000 -0.028 0.000 1.018 32 I HN 0.606 nan 8.210 nan 0.000 0.439 33 G N 0.733 109.373 108.800 -0.267 0.000 2.325 33 G HA2 0.614 4.565 3.960 -0.015 0.000 0.297 33 G HA3 0.614 4.565 3.960 -0.015 0.000 0.297 33 G C -2.048 172.787 174.900 -0.109 0.000 1.448 33 G CA -0.170 44.904 45.100 -0.043 0.000 0.838 33 G HN 0.517 nan 8.290 nan 0.000 0.579 34 A N -0.435 122.467 122.820 0.137 0.000 2.594 34 A HA 0.956 5.268 4.320 -0.015 0.000 0.295 34 A C -0.849 176.822 177.584 0.144 0.000 1.071 34 A CA -0.275 51.851 52.037 0.148 0.000 0.685 34 A CB 1.437 20.616 19.000 0.299 0.000 1.285 34 A HN 2.152 nan 8.150 nan 0.000 0.405 35 L N -1.039 120.213 121.223 0.048 0.000 2.388 35 L HA 0.936 5.267 4.340 -0.015 0.000 0.264 35 L C -0.654 176.075 176.870 -0.235 0.000 0.998 35 L CA -0.771 54.060 54.840 -0.015 0.000 0.817 35 L CB 1.689 43.729 42.059 -0.031 0.000 1.338 35 L HN 0.742 nan 8.230 nan 0.000 0.414 36 C N 1.263 120.451 119.300 -0.187 0.000 2.345 36 C HA 0.790 5.242 4.460 -0.015 0.000 0.323 36 C C 0.232 175.110 174.990 -0.188 0.000 1.276 36 C CA 0.210 59.017 59.018 -0.352 0.000 1.543 36 C CB 1.282 28.953 27.740 -0.115 0.000 2.211 36 C HN 0.949 nan 8.230 nan 0.000 0.493 37 T N 3.647 118.051 114.554 -0.250 0.000 2.824 37 T HA 0.196 4.538 4.350 -0.015 0.000 0.280 37 T C -0.152 174.437 174.700 -0.185 0.000 0.995 37 T CA -0.016 61.968 62.100 -0.195 0.000 1.009 37 T CB 1.208 69.911 68.868 -0.276 0.000 0.955 37 T HN 0.744 nan 8.240 nan 0.000 0.452 38 D N 2.083 122.442 120.400 -0.069 0.000 2.745 38 D HA 0.357 4.989 4.640 -0.015 0.000 0.229 38 D C 0.782 177.063 176.300 -0.032 0.000 1.088 38 D CA -0.151 53.838 54.000 -0.020 0.000 1.054 38 D CB -0.358 40.495 40.800 0.089 0.000 1.132 38 D HN 0.590 nan 8.370 nan 0.000 0.464 39 A N 1.048 123.695 122.820 -0.287 0.000 2.213 39 A HA 0.118 4.429 4.320 -0.015 0.000 0.220 39 A C 1.485 178.765 177.584 -0.506 0.000 2.232 39 A CA -0.215 51.572 52.037 -0.417 0.000 1.017 39 A CB -0.158 18.180 19.000 -1.103 0.000 1.372 39 A HN 0.248 nan 8.150 nan 0.000 0.614 40 D N 0.031 119.854 120.400 -0.962 0.000 2.400 40 D HA 0.209 4.840 4.640 -0.015 0.000 0.243 40 D C 0.074 176.092 176.300 -0.470 0.000 1.184 40 D CA 0.707 54.081 54.000 -1.043 0.000 0.853 40 D CB -0.607 39.483 40.800 -1.183 0.000 0.944 40 D HN 0.626 nan 8.370 nan 0.000 0.501 41 C N -2.881 116.175 119.300 -0.406 0.000 3.233 41 C HA 0.561 5.012 4.460 -0.015 0.000 0.358 41 C C -1.302 173.438 174.990 -0.417 0.000 1.461 41 C CA -1.409 57.443 59.018 -0.277 0.000 1.180 41 C CB 0.218 27.933 27.740 -0.041 0.000 1.604 41 C HN -0.049 nan 8.230 nan 0.000 0.437 42 F N 1.102 121.095 119.950 0.071 0.000 2.388 42 F HA 0.524 5.043 4.527 -0.014 0.000 0.358 42 F C 1.354 177.210 175.800 0.094 0.000 1.122 42 F CA 0.051 58.099 58.000 0.080 0.000 1.056 42 F CB 1.668 40.716 39.000 0.080 0.000 1.155 42 F HN 0.683 nan 8.300 nan 0.000 0.461 43 V N 3.110 123.133 119.914 0.183 0.000 2.277 43 V HA -0.317 3.794 4.120 -0.015 0.000 0.255 43 V C 2.207 178.436 176.094 0.224 0.000 1.074 43 V CA 2.321 64.713 62.300 0.153 0.000 1.058 43 V CB -0.055 31.819 31.823 0.085 0.000 0.656 43 V HN 0.765 nan 8.190 nan 0.000 0.449 44 E N 0.163 120.490 120.200 0.210 0.000 2.085 44 E HA -0.190 4.151 4.350 -0.015 0.000 0.194 44 E C 2.052 178.838 176.600 0.310 0.000 0.994 44 E CA 1.665 58.203 56.400 0.230 0.000 0.801 44 E CB -0.576 29.219 29.700 0.159 0.000 0.743 44 E HN 0.710 nan 8.360 nan 0.000 0.453 45 N N 0.008 118.873 118.700 0.275 0.000 2.171 45 N HA -0.090 4.641 4.740 -0.015 0.000 0.184 45 N C 1.941 177.610 175.510 0.264 0.000 1.021 45 N CA 1.244 54.439 53.050 0.242 0.000 0.854 45 N CB -0.649 37.980 38.487 0.237 0.000 0.994 45 N HN 0.233 nan 8.380 nan 0.000 0.426 46 G N 0.629 109.625 108.800 0.327 0.000 2.440 46 G HA2 -0.259 3.693 3.960 -0.015 0.000 0.218 46 G HA3 -0.259 3.693 3.960 -0.015 0.000 0.218 46 G C 1.398 176.557 174.900 0.432 0.000 1.154 46 G CA 0.331 45.695 45.100 0.441 0.000 0.767 46 G HN 0.254 nan 8.290 nan 0.000 0.552 47 F N 2.100 122.180 119.950 0.218 0.000 2.075 47 F HA -0.088 4.430 4.527 -0.015 0.000 0.297 47 F C 2.478 178.396 175.800 0.195 0.000 1.113 47 F CA 1.819 59.951 58.000 0.221 0.000 1.218 47 F CB -0.275 38.859 39.000 0.223 0.000 0.984 47 F HN 0.055 nan 8.300 nan 0.000 0.472 48 N N 0.321 119.173 118.700 0.253 0.000 2.166 48 N HA -0.144 4.587 4.740 -0.015 0.000 0.186 48 N C 2.027 177.359 175.510 -0.297 0.000 1.019 48 N CA 1.597 54.692 53.050 0.075 0.000 0.856 48 N CB -0.473 38.158 38.487 0.241 0.000 0.993 48 N HN 0.244 nan 8.380 nan 0.000 0.426 49 V N 1.015 120.794 119.914 -0.224 0.000 2.358 49 V HA -0.170 3.941 4.120 -0.015 0.000 0.246 49 V C 2.208 177.988 176.094 -0.524 0.000 1.047 49 V CA 1.637 63.656 62.300 -0.467 0.000 1.035 49 V CB -0.916 30.464 31.823 -0.738 0.000 0.658 49 V HN 0.316 nan 8.190 nan 0.000 0.452 50 T N 0.524 114.925 114.554 -0.255 0.000 2.684 50 T HA -0.166 4.175 4.350 -0.015 0.000 0.267 50 T C 1.908 176.308 174.700 -0.501 0.000 1.036 50 T CA 1.733 63.763 62.100 -0.117 0.000 1.148 50 T CB -0.706 68.262 68.868 0.167 0.000 0.863 50 T HN 0.620 nan 8.240 nan 0.000 0.436 51 G N 1.441 109.623 108.800 -1.031 0.000 2.402 51 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.216 51 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.216 51 G C 1.611 175.680 174.900 -1.386 0.000 1.162 51 G CA 0.585 44.517 45.100 -1.946 0.000 0.777 51 G HN 0.436 nan 8.290 nan 0.000 0.539 52 K N -0.132 119.613 120.400 -1.092 0.000 2.097 52 K HA 0.092 4.403 4.320 -0.015 0.000 0.205 52 K C 2.405 178.765 176.600 -0.400 0.000 1.050 52 K CA 0.714 56.630 56.287 -0.618 0.000 0.938 52 K CB -0.185 32.050 32.500 -0.441 0.000 0.718 52 K HN 0.317 nan 8.250 nan 0.000 0.442 53 I N 1.123 121.459 120.570 -0.391 0.000 2.202 53 I HA -0.288 3.874 4.170 -0.015 0.000 0.242 53 I C 2.675 178.684 176.117 -0.181 0.000 1.091 53 I CA 1.105 62.256 61.300 -0.248 0.000 1.368 53 I CB -0.173 37.699 38.000 -0.212 0.000 1.058 53 I HN 0.246 nan 8.210 nan 0.000 0.410 54 M N 0.157 119.616 119.600 -0.234 0.000 2.108 54 M HA -0.265 4.206 4.480 -0.015 0.000 0.261 54 M C 2.437 178.647 176.300 -0.150 0.000 1.066 54 M CA 2.033 57.214 55.300 -0.197 0.000 1.107 54 M CB -0.195 32.142 32.600 -0.438 0.000 1.356 54 M HN 0.339 nan 8.290 nan 0.000 0.406 55 C N 0.141 119.325 119.300 -0.193 0.000 2.450 55 C HA -0.063 4.388 4.460 -0.015 0.000 0.279 55 C C 2.549 177.530 174.990 -0.014 0.000 1.335 55 C CA 0.503 59.483 59.018 -0.063 0.000 1.749 55 C CB -1.184 26.532 27.740 -0.041 0.000 1.963 55 C HN 0.723 nan 8.230 nan 0.000 0.501 56 L N 0.794 121.975 121.223 -0.069 0.000 2.017 56 L HA -0.145 4.186 4.340 -0.015 0.000 0.208 56 L C 2.350 179.212 176.870 -0.015 0.000 1.073 56 L CA 2.125 56.938 54.840 -0.046 0.000 0.745 56 L CB -0.556 41.455 42.059 -0.080 0.000 0.894 56 L HN 0.294 nan 8.230 nan 0.000 0.432 57 M N -1.640 117.955 119.600 -0.008 0.000 2.123 57 M HA -0.184 4.287 4.480 -0.015 0.000 0.263 57 M C 2.392 178.720 176.300 0.046 0.000 1.069 57 M CA 1.709 57.020 55.300 0.019 0.000 1.133 57 M CB -0.910 31.708 32.600 0.030 0.000 1.356 57 M HN 0.422 nan 8.290 nan 0.000 0.415 58 H N 0.602 119.657 119.070 -0.024 0.000 2.422 58 H HA -0.116 4.431 4.556 -0.015 0.000 0.298 58 H C 0.999 176.322 175.328 -0.008 0.000 1.098 58 H CA 1.332 57.372 56.048 -0.013 0.000 1.315 58 H CB 0.109 29.853 29.762 -0.029 0.000 1.382 58 H HN 0.312 nan 8.280 nan 0.000 0.523 59 N N 0.572 119.276 118.700 0.006 0.000 2.461 59 N HA -0.048 4.683 4.740 -0.015 0.000 0.188 59 N C 0.165 175.640 175.510 -0.058 0.000 1.134 59 N CA 0.403 53.428 53.050 -0.041 0.000 0.878 59 N CB 0.017 38.518 38.487 0.022 0.000 0.972 59 N HN 0.500 nan 8.380 nan 0.000 0.456 60 N N -0.633 118.036 118.700 -0.051 0.000 2.143 60 N HA 0.226 4.958 4.740 -0.015 0.000 0.229 60 N C -0.283 175.211 175.510 -0.027 0.000 1.294 60 N CA -0.059 52.972 53.050 -0.032 0.000 0.883 60 N CB 0.895 39.377 38.487 -0.008 0.000 1.148 60 N HN 0.152 nan 8.380 nan 0.000 0.511 61 M N -2.496 117.073 119.600 -0.051 0.000 3.012 61 M HA 0.422 4.893 4.480 -0.015 0.000 0.272 61 M C -2.018 174.245 176.300 -0.062 0.000 1.187 61 M CA -0.879 54.399 55.300 -0.036 0.000 0.813 61 M CB 1.183 33.780 32.600 -0.006 0.000 1.626 61 M HN -0.303 nan 8.290 nan 0.000 0.507 62 N N 1.465 120.143 118.700 -0.036 0.000 2.402 62 N HA 0.594 5.325 4.740 -0.015 0.000 0.252 62 N C -1.576 173.946 175.510 0.020 0.000 1.118 62 N CA -0.147 52.887 53.050 -0.027 0.000 0.945 62 N CB 0.770 39.251 38.487 -0.011 0.000 1.147 62 N HN 0.558 nan 8.380 nan 0.000 0.495 63 L N 4.627 125.886 121.223 0.059 0.000 2.676 63 L HA 0.473 4.804 4.340 -0.015 0.000 0.262 63 L C -2.664 174.370 176.870 0.272 0.000 0.965 63 L CA -1.663 53.264 54.840 0.145 0.000 0.920 63 L CB 1.571 43.718 42.059 0.147 0.000 1.260 63 L HN 0.338 nan 8.230 nan 0.000 0.422 64 P HA 0.154 nan 4.420 nan 0.000 0.269 64 P C -0.288 177.129 177.300 0.196 0.000 1.209 64 P CA -0.093 63.151 63.100 0.239 0.000 0.776 64 P CB 0.828 32.628 31.700 0.167 0.000 0.876 65 L N 2.499 123.716 121.223 -0.010 0.000 2.473 65 L HA 0.300 4.631 4.340 -0.015 0.000 0.268 65 L C 0.648 177.507 176.870 -0.018 0.000 1.215 65 L CA -0.009 54.704 54.840 -0.211 0.000 0.823 65 L CB -0.367 41.494 42.059 -0.331 0.000 1.099 65 L HN 0.410 nan 8.230 nan 0.000 0.483 66 F N -0.260 119.703 119.950 0.022 0.000 2.626 66 F HA 0.703 5.221 4.527 -0.014 0.000 0.311 66 F C -2.786 173.060 175.800 0.076 0.000 1.088 66 F CA -2.889 55.134 58.000 0.039 0.000 0.949 66 F CB 0.342 39.357 39.000 0.025 0.000 1.322 66 F HN 0.150 nan 8.300 nan 0.000 0.461 67 P HA 0.358 nan 4.420 nan 0.000 0.271 67 P C -0.845 176.640 177.300 0.308 0.000 1.216 67 P CA 0.143 63.391 63.100 0.246 0.000 0.776 67 P CB 1.698 33.378 31.700 -0.033 0.000 0.881 68 I N 1.713 122.501 120.570 0.364 0.000 2.418 68 I HA 0.478 4.639 4.170 -0.015 0.000 0.287 68 I C 0.643 177.087 176.117 0.545 0.000 1.008 68 I CA -0.502 61.028 61.300 0.383 0.000 1.104 68 I CB 2.162 40.313 38.000 0.251 0.000 1.264 68 I HN 0.368 nan 8.210 nan 0.000 0.438 69 G N 4.859 113.892 108.800 0.388 0.000 2.448 69 G HA2 0.543 4.495 3.960 -0.015 0.000 0.324 69 G HA3 0.543 4.495 3.960 -0.015 0.000 0.324 69 G C -1.029 174.018 174.900 0.245 0.000 1.203 69 G CA -0.674 44.639 45.100 0.354 0.000 0.954 69 G HN 0.458 nan 8.290 nan 0.000 0.480 70 K N 1.103 121.571 120.400 0.114 0.000 2.248 70 K HA 0.370 4.681 4.320 -0.015 0.000 0.281 70 K C 0.271 176.847 176.600 -0.039 0.000 1.054 70 K CA -0.236 56.052 56.287 0.001 0.000 0.903 70 K CB 1.567 33.966 32.500 -0.168 0.000 1.077 70 K HN 0.446 nan 8.250 nan 0.000 0.474 71 S N 1.795 117.461 115.700 -0.056 0.000 2.580 71 S HA 0.261 4.722 4.470 -0.015 0.000 0.274 71 S C 0.716 175.269 174.600 -0.079 0.000 1.329 71 S CA -0.465 57.674 58.200 -0.102 0.000 1.036 71 S CB 1.095 64.230 63.200 -0.108 0.000 0.919 71 S HN 0.678 nan 8.310 nan 0.000 0.515 72 A N 3.512 126.263 122.820 -0.116 0.000 2.345 72 A HA 0.626 4.938 4.320 -0.015 0.000 0.225 72 A C 0.971 178.545 177.584 -0.017 0.000 1.243 72 A CA 0.178 52.177 52.037 -0.064 0.000 0.875 72 A CB -0.787 18.161 19.000 -0.087 0.000 0.929 72 A HN 1.196 nan 8.150 nan 0.000 0.502 73 A N 0.730 123.553 122.820 0.005 0.000 2.483 73 A HA 0.491 4.802 4.320 -0.015 0.000 0.238 73 A C 0.739 178.470 177.584 0.245 0.000 1.070 73 A CA 0.862 52.974 52.037 0.125 0.000 0.770 73 A CB -0.224 18.897 19.000 0.201 0.000 1.008 73 A HN 0.888 nan 8.150 nan 0.000 0.497 74 T N -0.721 113.933 114.554 0.167 0.000 2.893 74 T HA 0.725 5.067 4.350 -0.015 0.000 0.291 74 T C -0.027 174.440 174.700 -0.387 0.000 1.028 74 T CA -0.106 62.028 62.100 0.056 0.000 0.995 74 T CB 1.457 70.318 68.868 -0.012 0.000 1.051 74 T HN 1.668 nan 8.240 nan 0.000 0.470 75 A N 1.657 124.037 122.820 -0.734 0.000 2.448 75 A HA 0.530 4.841 4.320 -0.015 0.000 0.239 75 A C 1.149 178.202 177.584 -0.884 0.000 1.080 75 A CA -0.446 50.610 52.037 -1.635 0.000 0.779 75 A CB 0.027 18.297 19.000 -1.216 0.000 1.026 75 A HN 0.946 nan 8.150 nan 0.000 0.499 76 V N 0.846 120.214 119.914 -0.910 0.000 3.212 76 V HA 0.124 4.236 4.120 -0.015 0.000 0.244 76 V C 0.021 175.808 176.094 -0.510 0.000 1.151 76 V CA 0.788 62.771 62.300 -0.528 0.000 1.119 76 V CB -0.270 31.296 31.823 -0.428 0.000 0.838 76 V HN 0.821 nan 8.190 nan 0.000 0.470 77 N N 0.480 118.794 118.700 -0.643 0.000 2.664 77 N HA 0.316 5.047 4.740 -0.015 0.000 0.268 77 N C -3.122 172.279 175.510 -0.182 0.000 1.222 77 N CA -0.842 51.939 53.050 -0.448 0.000 0.805 77 N CB 2.148 40.107 38.487 -0.880 0.000 1.399 77 N HN 0.114 nan 8.380 nan 0.000 0.547 78 P HA 0.130 nan 4.420 nan 0.000 0.269 78 P C -0.153 177.399 177.300 0.420 0.000 1.209 78 P CA 0.137 63.420 63.100 0.305 0.000 0.776 78 P CB 0.387 32.194 31.700 0.178 0.000 0.876 79 F N 3.276 123.390 119.950 0.274 0.000 2.450 79 F HA 0.191 4.711 4.527 -0.012 0.000 0.339 79 F C -1.152 174.423 175.800 -0.375 0.000 1.146 79 F CA -1.550 56.283 58.000 -0.278 0.000 1.267 79 F CB -0.481 38.374 39.000 -0.243 0.000 1.178 79 F HN 0.254 nan 8.300 nan 0.000 0.585 80 P HA 0.062 nan 4.420 nan 0.000 0.263 80 P C 0.218 177.310 177.300 -0.348 0.000 1.195 80 P CA 0.076 62.871 63.100 -0.508 0.000 0.762 80 P CB 0.560 31.716 31.700 -0.907 0.000 0.799 81 K N 3.162 123.489 120.400 -0.121 0.000 2.189 81 K HA -0.290 4.021 4.320 -0.015 0.000 0.207 81 K C 2.163 178.783 176.600 0.035 0.000 1.046 81 K CA 2.825 59.127 56.287 0.025 0.000 0.928 81 K CB -1.941 30.630 32.500 0.117 0.000 0.720 81 K HN 0.643 nan 8.250 nan 0.000 0.458 82 E N 0.038 120.190 120.200 -0.081 0.000 2.070 82 E HA -0.228 4.113 4.350 -0.015 0.000 0.197 82 E C 1.946 178.654 176.600 0.179 0.000 1.004 82 E CA 1.700 58.107 56.400 0.012 0.000 0.805 82 E CB -0.958 28.706 29.700 -0.061 0.000 0.744 82 E HN 0.879 nan 8.360 nan 0.000 0.451 83 W N 0.377 121.686 121.300 0.016 0.000 2.453 83 W HA 0.116 4.767 4.660 -0.016 0.000 0.289 83 W C 2.434 178.925 176.519 -0.048 0.000 1.215 83 W CA 0.526 57.858 57.345 -0.022 0.000 1.297 83 W CB -0.730 28.675 29.460 -0.091 0.000 1.113 83 W HN 0.303 nan 8.180 nan 0.000 0.551 84 R N -0.166 120.393 120.500 0.098 0.000 2.170 84 R HA -0.159 4.172 4.340 -0.015 0.000 0.242 84 R C 1.961 178.353 176.300 0.153 0.000 1.145 84 R CA 1.646 57.679 56.100 -0.111 0.000 0.984 84 R CB -1.010 28.947 30.300 -0.572 0.000 0.869 84 R HN 0.097 nan 8.270 nan 0.000 0.455 85 C N 0.641 120.147 119.300 0.343 0.000 2.500 85 C HA 0.087 4.538 4.460 -0.015 0.000 0.273 85 C C 2.406 177.544 174.990 0.247 0.000 1.428 85 C CA 0.037 59.283 59.018 0.380 0.000 1.766 85 C CB -0.944 26.969 27.740 0.289 0.000 1.817 85 C HN 0.448 nan 8.230 nan 0.000 0.543 86 L N 0.998 122.346 121.223 0.209 0.000 2.129 86 L HA -0.220 4.111 4.340 -0.015 0.000 0.212 86 L C 2.807 179.784 176.870 0.178 0.000 1.087 86 L CA 1.673 56.618 54.840 0.175 0.000 0.757 86 L CB -0.602 41.556 42.059 0.165 0.000 0.896 86 L HN 0.370 nan 8.230 nan 0.000 0.434 87 A N -0.502 122.451 122.820 0.222 0.000 1.933 87 A HA -0.213 4.098 4.320 -0.015 0.000 0.218 87 A C 2.410 180.079 177.584 0.141 0.000 1.175 87 A CA 1.495 53.671 52.037 0.231 0.000 0.628 87 A CB -0.375 18.811 19.000 0.309 0.000 0.814 87 A HN 0.168 nan 8.150 nan 0.000 0.444 88 K N 0.508 121.009 120.400 0.169 0.000 2.057 88 K HA -0.143 4.168 4.320 -0.015 0.000 0.207 88 K C 1.618 178.259 176.600 0.067 0.000 1.049 88 K CA 1.565 57.920 56.287 0.114 0.000 0.931 88 K CB -0.491 32.076 32.500 0.112 0.000 0.714 88 K HN 0.543 nan 8.250 nan 0.000 0.440 89 N N 0.415 119.160 118.700 0.076 0.000 2.084 89 N HA -0.135 4.596 4.740 -0.015 0.000 0.190 89 N C 1.795 177.312 175.510 0.012 0.000 1.030 89 N CA 1.174 54.252 53.050 0.048 0.000 0.849 89 N CB -0.178 38.347 38.487 0.064 0.000 1.012 89 N HN 0.161 nan 8.380 nan 0.000 0.423 90 M N 1.097 120.695 119.600 -0.002 0.000 2.213 90 M HA -0.119 4.352 4.480 -0.015 0.000 0.263 90 M C 1.428 177.663 176.300 -0.108 0.000 1.062 90 M CA 1.060 56.314 55.300 -0.077 0.000 1.105 90 M CB -1.174 31.335 32.600 -0.152 0.000 1.385 90 M HN 0.027 nan 8.290 nan 0.000 0.417 91 D N 0.612 120.967 120.400 -0.074 0.000 2.263 91 D HA -0.153 4.478 4.640 -0.015 0.000 0.208 91 D C 0.875 177.150 176.300 -0.042 0.000 0.971 91 D CA 1.044 55.004 54.000 -0.066 0.000 0.867 91 D CB 0.084 40.880 40.800 -0.006 0.000 0.929 91 D HN 0.241 nan 8.370 nan 0.000 0.492 92 D N -0.849 119.536 120.400 -0.026 0.000 2.369 92 D HA 0.023 4.654 4.640 -0.015 0.000 0.211 92 D C 0.403 176.688 176.300 -0.025 0.000 1.077 92 D CA -0.116 53.874 54.000 -0.016 0.000 0.842 92 D CB 0.040 40.840 40.800 -0.000 0.000 0.947 92 D HN 0.204 nan 8.370 nan 0.000 0.509 93 M N 1.703 121.277 119.600 -0.043 0.000 2.249 93 M HA 0.033 4.505 4.480 -0.015 0.000 0.340 93 M C -1.197 175.076 176.300 -0.045 0.000 1.166 93 M CA -1.343 53.930 55.300 -0.045 0.000 1.115 93 M CB 0.373 32.934 32.600 -0.065 0.000 1.606 93 M HN -0.166 nan 8.290 nan 0.000 0.448 94 P HA -0.133 nan 4.420 nan 0.000 0.218 94 P C 1.468 178.743 177.300 -0.041 0.000 1.149 94 P CA 1.184 64.265 63.100 -0.032 0.000 0.817 94 P CB 0.087 31.773 31.700 -0.023 0.000 0.785 95 I N -0.662 119.878 120.570 -0.050 0.000 2.567 95 I HA -0.120 4.041 4.170 -0.015 0.000 0.257 95 I C 2.017 178.089 176.117 -0.074 0.000 1.184 95 I CA 1.148 62.413 61.300 -0.057 0.000 1.451 95 I CB -0.605 37.359 38.000 -0.060 0.000 1.089 95 I HN -0.170 nan 8.210 nan 0.000 0.441 96 L N -0.127 121.042 121.223 -0.090 0.000 2.607 96 L HA 0.173 4.504 4.340 -0.015 0.000 0.228 96 L C 0.598 177.415 176.870 -0.088 0.000 1.123 96 L CA 0.148 54.918 54.840 -0.118 0.000 0.890 96 L CB -0.313 41.647 42.059 -0.165 0.000 1.103 96 L HN 0.185 nan 8.230 nan 0.000 0.468 97 N N 0.576 119.243 118.700 -0.055 0.000 2.480 97 N HA 0.301 5.032 4.740 -0.015 0.000 0.281 97 N C -0.036 175.463 175.510 -0.018 0.000 1.381 97 N CA -0.048 52.985 53.050 -0.029 0.000 0.903 97 N CB 1.277 39.752 38.487 -0.020 0.000 1.274 97 N HN 0.192 nan 8.380 nan 0.000 0.505 98 I N 1.739 122.295 120.570 -0.022 0.000 2.533 98 I HA 0.071 4.233 4.170 -0.015 0.000 0.284 98 I C -1.090 175.026 176.117 -0.002 0.000 1.109 98 I CA -1.512 59.779 61.300 -0.014 0.000 1.412 98 I CB 1.000 38.989 38.000 -0.019 0.000 1.396 98 I HN -0.188 nan 8.210 nan 0.000 0.543 99 P HA -0.271 nan 4.420 nan 0.000 0.217 99 P C 1.301 178.612 177.300 0.018 0.000 1.158 99 P CA 1.529 64.636 63.100 0.011 0.000 0.887 99 P CB 0.051 31.755 31.700 0.006 0.000 0.792 100 E N -1.030 119.178 120.200 0.013 0.000 2.153 100 E HA -0.215 4.127 4.350 -0.015 0.000 0.194 100 E C 1.526 178.146 176.600 0.033 0.000 0.988 100 E CA 1.238 57.649 56.400 0.020 0.000 0.811 100 E CB -0.783 28.924 29.700 0.013 0.000 0.746 100 E HN 0.209 nan 8.360 nan 0.000 0.466 101 N N 0.763 119.479 118.700 0.026 0.000 2.207 101 N HA -0.058 4.674 4.740 -0.015 0.000 0.182 101 N C 1.996 177.545 175.510 0.065 0.000 1.020 101 N CA 1.204 54.273 53.050 0.033 0.000 0.858 101 N CB -0.183 38.301 38.487 -0.004 0.000 0.991 101 N HN 0.086 nan 8.380 nan 0.000 0.427 102 V N 1.811 121.762 119.914 0.062 0.000 2.427 102 V HA -0.166 3.946 4.120 -0.015 0.000 0.248 102 V C 2.043 178.213 176.094 0.127 0.000 1.051 102 V CA 1.484 63.852 62.300 0.114 0.000 1.048 102 V CB -0.468 31.401 31.823 0.077 0.000 0.666 102 V HN 0.275 nan 8.190 nan 0.000 0.456 103 E N -0.153 120.091 120.200 0.073 0.000 2.077 103 E HA -0.243 4.098 4.350 -0.015 0.000 0.193 103 E C 2.106 178.741 176.600 0.057 0.000 0.989 103 E CA 1.332 57.762 56.400 0.049 0.000 0.800 103 E CB -0.239 29.479 29.700 0.030 0.000 0.746 103 E HN 0.420 nan 8.360 nan 0.000 0.452 104 L N 0.707 121.978 121.223 0.080 0.000 2.017 104 L HA -0.165 4.166 4.340 -0.015 0.000 0.208 104 L C 1.958 178.907 176.870 0.132 0.000 1.073 104 L CA 1.798 56.689 54.840 0.085 0.000 0.745 104 L CB -0.634 41.482 42.059 0.095 0.000 0.894 104 L HN 0.360 nan 8.230 nan 0.000 0.432 105 W N 0.428 121.688 121.300 -0.066 0.000 2.355 105 W HA -0.253 4.398 4.660 -0.015 0.000 0.309 105 W C 1.893 178.377 176.519 -0.059 0.000 1.206 105 W CA 1.303 58.596 57.345 -0.087 0.000 1.284 105 W CB -0.012 29.391 29.460 -0.094 0.000 1.145 105 W HN 0.260 nan 8.180 nan 0.000 0.502 106 D N 0.377 120.738 120.400 -0.065 0.000 2.149 106 D HA -0.232 4.399 4.640 -0.015 0.000 0.198 106 D C 1.933 178.116 176.300 -0.195 0.000 0.990 106 D CA 1.605 55.488 54.000 -0.196 0.000 0.839 106 D CB -0.474 40.285 40.800 -0.069 0.000 0.948 106 D HN 0.262 nan 8.370 nan 0.000 0.460 107 K N 0.740 121.074 120.400 -0.111 0.000 2.097 107 K HA -0.066 4.245 4.320 -0.015 0.000 0.205 107 K C 1.981 178.506 176.600 -0.126 0.000 1.050 107 K CA 0.816 57.048 56.287 -0.092 0.000 0.938 107 K CB 0.065 32.542 32.500 -0.039 0.000 0.718 107 K HN 0.282 nan 8.250 nan 0.000 0.442 108 I N -2.811 117.661 120.570 -0.163 0.000 4.018 108 I HA 0.151 4.312 4.170 -0.015 0.000 0.337 108 I C 1.525 177.449 176.117 -0.321 0.000 1.327 108 I CA -0.098 61.102 61.300 -0.166 0.000 1.100 108 I CB 0.242 38.201 38.000 -0.068 0.000 1.025 108 I HN -0.113 nan 8.210 nan 0.000 0.396 109 K N 2.793 122.853 120.400 -0.568 0.000 2.063 109 K HA -0.078 4.233 4.320 -0.015 0.000 0.208 109 K C 2.134 178.537 176.600 -0.329 0.000 1.048 109 K CA 2.136 57.966 56.287 -0.761 0.000 0.928 109 K CB -0.383 31.613 32.500 -0.841 0.000 0.713 109 K HN 0.450 nan 8.250 nan 0.000 0.442 110 A N 0.623 123.299 122.820 -0.239 0.000 1.883 110 A HA -0.220 4.091 4.320 -0.015 0.000 0.217 110 A C 2.172 179.661 177.584 -0.158 0.000 1.186 110 A CA 2.103 54.043 52.037 -0.161 0.000 0.624 110 A CB -0.860 18.061 19.000 -0.132 0.000 0.822 110 A HN 0.531 nan 8.150 nan 0.000 0.444 111 E N 0.657 120.764 120.200 -0.155 0.000 2.085 111 E HA -0.178 4.163 4.350 -0.015 0.000 0.194 111 E C 1.801 178.233 176.600 -0.280 0.000 0.994 111 E CA 1.838 58.130 56.400 -0.181 0.000 0.801 111 E CB -0.247 29.394 29.700 -0.099 0.000 0.743 111 E HN 0.634 nan 8.360 nan 0.000 0.453 112 N N 0.322 118.967 118.700 -0.091 0.000 2.270 112 N HA -0.100 4.631 4.740 -0.015 0.000 0.181 112 N C 1.369 176.979 175.510 0.166 0.000 1.016 112 N CA 0.937 54.068 53.050 0.134 0.000 0.870 112 N CB -0.091 38.621 38.487 0.375 0.000 0.979 112 N HN 0.369 nan 8.380 nan 0.000 0.431 113 E N 1.116 121.358 120.200 0.070 0.000 2.333 113 E HA -0.151 4.191 4.350 -0.015 0.000 0.198 113 E C 1.763 178.285 176.600 -0.131 0.000 1.007 113 E CA 0.696 57.062 56.400 -0.056 0.000 0.845 113 E CB 0.049 29.697 29.700 -0.088 0.000 0.766 113 E HN 0.489 nan 8.360 nan 0.000 0.507 114 K N 0.224 120.505 120.400 -0.198 0.000 2.400 114 K HA -0.026 4.285 4.320 -0.015 0.000 0.194 114 K C -0.028 176.490 176.600 -0.137 0.000 1.033 114 K CA 0.169 56.338 56.287 -0.196 0.000 1.021 114 K CB 0.049 32.408 32.500 -0.235 0.000 0.808 114 K HN -0.026 nan 8.250 nan 0.000 0.505 115 Y N 2.124 122.439 120.300 0.025 0.000 2.379 115 Y HA 0.143 4.685 4.550 -0.015 0.000 0.337 115 Y C 0.542 176.437 175.900 -0.010 0.000 1.238 115 Y CA -0.643 57.475 58.100 0.030 0.000 1.405 115 Y CB 0.512 39.018 38.460 0.076 0.000 1.310 115 Y HN 0.006 nan 8.280 nan 0.000 0.569 116 E N 0.858 121.164 120.200 0.176 0.000 2.114 116 E HA 0.269 4.610 4.350 -0.015 0.000 0.266 116 E C 0.972 177.557 176.600 -0.025 0.000 0.896 116 E CA -0.285 56.129 56.400 0.023 0.000 0.750 116 E CB 1.289 30.979 29.700 -0.016 0.000 1.121 116 E HN 0.830 nan 8.360 nan 0.000 0.413 117 G N 4.073 112.845 108.800 -0.047 0.000 2.649 117 G HA2 -0.377 3.574 3.960 -0.015 0.000 0.220 117 G HA3 -0.377 3.574 3.960 -0.015 0.000 0.220 117 G C 1.153 175.954 174.900 -0.165 0.000 1.189 117 G CA 1.242 46.298 45.100 -0.074 0.000 0.777 117 G HN 0.591 nan 8.290 nan 0.000 0.602 118 Q N -0.816 118.771 119.800 -0.355 0.000 2.096 118 Q HA -0.170 4.161 4.340 -0.015 0.000 0.204 118 Q C 2.628 178.396 176.000 -0.387 0.000 0.982 118 Q CA 1.640 57.094 55.803 -0.581 0.000 0.850 118 Q CB -0.174 27.723 28.738 -1.401 0.000 0.901 118 Q HN 0.546 nan 8.270 nan 0.000 0.422 119 Q N 0.723 120.348 119.800 -0.291 0.000 2.123 119 Q HA -0.133 4.198 4.340 -0.015 0.000 0.199 119 Q C 1.825 177.866 176.000 0.068 0.000 0.966 119 Q CA 0.913 56.763 55.803 0.077 0.000 0.845 119 Q CB -0.218 28.604 28.738 0.141 0.000 0.907 119 Q HN 0.350 nan 8.270 nan 0.000 0.439 120 L N -0.156 121.060 121.223 -0.012 0.000 2.046 120 L HA -0.107 4.224 4.340 -0.015 0.000 0.208 120 L C 1.979 178.834 176.870 -0.025 0.000 1.077 120 L CA 1.596 56.389 54.840 -0.078 0.000 0.747 120 L CB -0.853 41.091 42.059 -0.191 0.000 0.896 120 L HN 0.438 nan 8.230 nan 0.000 0.432 121 L N 0.091 121.321 121.223 0.012 0.000 2.017 121 L HA -0.103 4.229 4.340 -0.015 0.000 0.208 121 L C 2.540 179.521 176.870 0.185 0.000 1.073 121 L CA 2.183 57.075 54.840 0.087 0.000 0.745 121 L CB -1.290 40.824 42.059 0.091 0.000 0.894 121 L HN 0.293 nan 8.230 nan 0.000 0.432 122 A N -0.637 122.289 122.820 0.177 0.000 1.883 122 A HA -0.245 4.066 4.320 -0.015 0.000 0.217 122 A C 2.013 179.644 177.584 0.079 0.000 1.186 122 A CA 2.046 54.184 52.037 0.168 0.000 0.624 122 A CB -0.974 18.104 19.000 0.130 0.000 0.822 122 A HN 0.567 nan 8.150 nan 0.000 0.444 123 D N 0.071 120.491 120.400 0.034 0.000 2.097 123 D HA -0.108 4.523 4.640 -0.015 0.000 0.195 123 D C 1.972 178.275 176.300 0.005 0.000 0.989 123 D CA 1.121 55.120 54.000 -0.001 0.000 0.827 123 D CB -0.444 40.362 40.800 0.010 0.000 0.966 123 D HN 0.458 nan 8.370 nan 0.000 0.456 124 L N 0.327 121.556 121.223 0.010 0.000 2.083 124 L HA -0.143 4.189 4.340 -0.015 0.000 0.209 124 L C 2.505 179.379 176.870 0.006 0.000 1.083 124 L CA 0.601 55.441 54.840 0.001 0.000 0.752 124 L CB -0.333 41.721 42.059 -0.007 0.000 0.899 124 L HN -0.045 nan 8.230 nan 0.000 0.433 125 V N -0.483 119.454 119.914 0.038 0.000 2.283 125 V HA -0.247 3.865 4.120 -0.015 0.000 0.243 125 V C 2.351 178.418 176.094 -0.045 0.000 1.039 125 V CA 1.773 64.063 62.300 -0.017 0.000 1.016 125 V CB -0.288 31.510 31.823 -0.042 0.000 0.650 125 V HN 0.372 nan 8.190 nan 0.000 0.449 126 M N 0.368 119.961 119.600 -0.013 0.000 2.394 126 M HA -0.047 4.424 4.480 -0.015 0.000 0.264 126 M C 1.401 177.681 176.300 -0.034 0.000 1.073 126 M CA 1.145 56.422 55.300 -0.039 0.000 1.111 126 M CB -0.285 32.275 32.600 -0.067 0.000 1.401 126 M HN 0.356 nan 8.290 nan 0.000 0.448 127 N N -0.319 118.367 118.700 -0.022 0.000 2.280 127 N HA 0.051 4.782 4.740 -0.015 0.000 0.192 127 N C 0.360 175.864 175.510 -0.010 0.000 1.109 127 N CA 0.138 53.180 53.050 -0.012 0.000 0.855 127 N CB 0.267 38.753 38.487 -0.002 0.000 0.974 127 N HN 0.092 nan 8.380 nan 0.000 0.482 128 S N 0.534 116.224 115.700 -0.017 0.000 2.564 128 S HA 0.281 4.742 4.470 -0.015 0.000 0.278 128 S C 1.460 176.049 174.600 -0.018 0.000 1.333 128 S CA 0.284 58.474 58.200 -0.017 0.000 1.048 128 S CB 1.136 64.320 63.200 -0.026 0.000 0.900 128 S HN 0.425 nan 8.310 nan 0.000 0.505 129 E N 3.489 123.682 120.200 -0.012 0.000 2.072 129 E HA -0.017 4.325 4.350 -0.015 0.000 0.191 129 E C 0.733 177.323 176.600 -0.017 0.000 0.985 129 E CA 1.185 57.578 56.400 -0.011 0.000 0.801 129 E CB -0.474 29.224 29.700 -0.005 0.000 0.750 129 E HN 0.806 nan 8.360 nan 0.000 0.452 130 E N -0.134 120.054 120.200 -0.020 0.000 2.267 130 E HA 0.440 4.781 4.350 -0.015 0.000 0.258 130 E C -0.399 176.179 176.600 -0.037 0.000 1.074 130 E CA -0.676 55.709 56.400 -0.026 0.000 0.915 130 E CB 0.794 30.480 29.700 -0.022 0.000 1.186 130 E HN 0.294 nan 8.360 nan 0.000 0.439 131 K N 0.043 120.417 120.400 -0.043 0.000 2.180 131 K HA 0.357 4.669 4.320 -0.015 0.000 0.251 131 K C -0.428 176.136 176.600 -0.060 0.000 1.014 131 K CA -0.384 55.866 56.287 -0.061 0.000 0.913 131 K CB 0.729 33.193 32.500 -0.061 0.000 1.008 131 K HN 0.106 nan 8.250 nan 0.000 0.490 132 V N 1.521 121.387 119.914 -0.081 0.000 2.495 132 V HA 0.179 4.290 4.120 -0.015 0.000 0.298 132 V C -0.293 175.762 176.094 -0.064 0.000 1.031 132 V CA -0.826 61.433 62.300 -0.069 0.000 0.871 132 V CB 1.972 33.752 31.823 -0.071 0.000 0.988 132 V HN 0.755 nan 8.190 nan 0.000 0.432 133 T N 6.071 120.602 114.554 -0.038 0.000 2.771 133 T HA 0.591 4.932 4.350 -0.015 0.000 0.291 133 T C -0.133 174.564 174.700 -0.006 0.000 0.954 133 T CA 0.030 62.121 62.100 -0.014 0.000 1.045 133 T CB 0.433 69.305 68.868 0.006 0.000 0.917 133 T HN 0.380 nan 8.240 nan 0.000 0.484 134 I N 2.467 123.043 120.570 0.011 0.000 2.321 134 I HA 0.305 4.467 4.170 -0.015 0.000 0.291 134 I C 0.253 176.396 176.117 0.044 0.000 0.998 134 I CA -0.635 60.683 61.300 0.029 0.000 1.227 134 I CB 1.124 39.159 38.000 0.057 0.000 1.368 134 I HN 0.593 nan 8.210 nan 0.000 0.466 135 C N 8.218 127.539 119.300 0.035 0.000 2.223 135 C HA 0.541 4.992 4.460 -0.015 0.000 0.324 135 C C 0.125 175.139 174.990 0.040 0.000 1.196 135 C CA -0.352 58.691 59.018 0.042 0.000 1.628 135 C CB -0.499 27.254 27.740 0.022 0.000 2.229 135 C HN 0.551 nan 8.230 nan 0.000 0.486 136 V N 7.140 127.083 119.914 0.049 0.000 2.333 136 V HA 0.368 4.479 4.120 -0.015 0.000 0.274 136 V C 1.180 177.298 176.094 0.041 0.000 1.028 136 V CA 0.134 62.459 62.300 0.041 0.000 0.851 136 V CB 1.121 32.968 31.823 0.039 0.000 1.000 136 V HN 0.940 nan 8.190 nan 0.000 0.456 137 T N 0.399 114.967 114.554 0.024 0.000 3.044 137 T HA 0.400 4.741 4.350 -0.015 0.000 0.260 137 T C 0.734 175.417 174.700 -0.027 0.000 1.019 137 T CA 0.402 62.508 62.100 0.011 0.000 0.921 137 T CB 0.646 69.510 68.868 -0.006 0.000 1.053 137 T HN 0.744 nan 8.240 nan 0.000 0.533 138 G N 1.547 110.321 108.800 -0.044 0.000 3.217 138 G HA2 0.711 4.662 3.960 -0.015 0.000 0.213 138 G HA3 0.711 4.662 3.960 -0.015 0.000 0.213 138 G C -3.018 171.857 174.900 -0.042 0.000 1.294 138 G CA -1.883 43.151 45.100 -0.110 0.000 0.987 138 G HN 0.057 nan 8.290 nan 0.000 0.584 139 P HA 0.249 nan 4.420 nan 0.000 0.273 139 P C 0.263 177.608 177.300 0.075 0.000 1.250 139 P CA -0.222 62.911 63.100 0.054 0.000 0.793 139 P CB 0.801 32.522 31.700 0.035 0.000 1.011 140 L N 0.427 121.735 121.223 0.141 0.000 2.685 140 L HA 0.056 4.388 4.340 -0.015 0.000 0.233 140 L C 1.604 178.551 176.870 0.127 0.000 1.173 140 L CA 0.415 55.314 54.840 0.098 0.000 0.961 140 L CB -0.534 41.559 42.059 0.056 0.000 1.217 140 L HN 0.322 nan 8.230 nan 0.000 0.478 141 S N 0.143 115.954 115.700 0.184 0.000 2.399 141 S HA -0.127 4.334 4.470 -0.015 0.000 0.231 141 S C 1.677 176.374 174.600 0.162 0.000 1.022 141 S CA 1.214 59.538 58.200 0.207 0.000 0.983 141 S CB -0.149 63.243 63.200 0.320 0.000 0.803 141 S HN 0.570 nan 8.310 nan 0.000 0.480 142 N N 1.131 119.891 118.700 0.100 0.000 2.207 142 N HA 0.018 4.749 4.740 -0.015 0.000 0.182 142 N C 1.768 177.346 175.510 0.114 0.000 1.020 142 N CA 0.820 53.910 53.050 0.066 0.000 0.858 142 N CB -0.492 37.992 38.487 -0.006 0.000 0.991 142 N HN 0.224 nan 8.380 nan 0.000 0.427 143 V N 2.006 121.982 119.914 0.104 0.000 2.358 143 V HA -0.146 3.965 4.120 -0.015 0.000 0.246 143 V C 2.544 178.684 176.094 0.077 0.000 1.047 143 V CA 1.684 64.054 62.300 0.116 0.000 1.035 143 V CB -0.902 31.001 31.823 0.133 0.000 0.658 143 V HN 0.256 nan 8.190 nan 0.000 0.452 144 A N -0.881 121.998 122.820 0.100 0.000 1.883 144 A HA -0.303 4.008 4.320 -0.015 0.000 0.217 144 A C 1.972 179.607 177.584 0.084 0.000 1.186 144 A CA 2.093 54.181 52.037 0.085 0.000 0.624 144 A CB -1.005 18.056 19.000 0.101 0.000 0.822 144 A HN 0.730 nan 8.150 nan 0.000 0.444 145 W N 0.192 121.453 121.300 -0.066 0.000 2.338 145 W HA -0.268 4.383 4.660 -0.016 0.000 0.304 145 W C 2.330 178.754 176.519 -0.159 0.000 1.212 145 W CA 2.116 59.410 57.345 -0.085 0.000 1.264 145 W CB -0.541 28.887 29.460 -0.054 0.000 1.142 145 W HN 0.378 nan 8.180 nan 0.000 0.512 146 C N -0.031 119.302 119.300 0.055 0.000 2.440 146 C HA -0.165 4.286 4.460 -0.015 0.000 0.278 146 C C 2.680 177.408 174.990 -0.438 0.000 1.295 146 C CA 1.086 59.877 59.018 -0.379 0.000 1.738 146 C CB -1.452 25.508 27.740 -1.300 0.000 1.987 146 C HN 0.352 nan 8.230 nan 0.000 0.492 147 I N 1.013 121.429 120.570 -0.257 0.000 2.252 147 I HA -0.175 3.987 4.170 -0.015 0.000 0.245 147 I C 2.125 178.179 176.117 -0.104 0.000 1.102 147 I CA 1.520 62.797 61.300 -0.039 0.000 1.385 147 I CB -0.594 37.435 38.000 0.049 0.000 1.064 147 I HN 0.320 nan 8.210 nan 0.000 0.414 148 D N 0.797 121.089 120.400 -0.179 0.000 2.144 148 D HA -0.209 4.422 4.640 -0.015 0.000 0.199 148 D C 2.089 178.170 176.300 -0.365 0.000 0.984 148 D CA 1.311 55.172 54.000 -0.232 0.000 0.834 148 D CB -0.098 40.558 40.800 -0.240 0.000 0.955 148 D HN 0.311 nan 8.370 nan 0.000 0.465 149 K N -0.963 119.091 120.400 -0.577 0.000 2.211 149 K HA -0.036 4.275 4.320 -0.015 0.000 0.201 149 K C 1.026 177.148 176.600 -0.796 0.000 1.052 149 K CA 0.565 56.361 56.287 -0.818 0.000 0.973 149 K CB 0.249 31.951 32.500 -1.330 0.000 0.766 149 K HN 0.143 nan 8.250 nan 0.000 0.466 150 Y N -0.482 119.691 120.300 -0.211 0.000 2.453 150 Y HA 0.256 4.798 4.550 -0.015 0.000 0.247 150 Y C 1.208 177.116 175.900 0.014 0.000 1.124 150 Y CA -0.109 57.951 58.100 -0.066 0.000 1.243 150 Y CB 0.990 39.453 38.460 0.006 0.000 1.213 150 Y HN 0.247 nan 8.280 nan 0.000 0.523 151 G N 1.289 110.158 108.800 0.115 0.000 2.627 151 G HA2 -0.455 3.496 3.960 -0.015 0.000 0.312 151 G HA3 -0.455 3.496 3.960 -0.015 0.000 0.312 151 G C 1.259 176.269 174.900 0.182 0.000 1.299 151 G CA 0.819 45.988 45.100 0.116 0.000 0.989 151 G HN 0.322 nan 8.290 nan 0.000 0.547 152 E N 0.822 121.090 120.200 0.114 0.000 2.171 152 E HA -0.172 4.169 4.350 -0.015 0.000 0.197 152 E C 2.506 179.166 176.600 0.101 0.000 0.997 152 E CA 2.006 58.460 56.400 0.090 0.000 0.810 152 E CB -0.315 29.416 29.700 0.053 0.000 0.738 152 E HN 0.652 nan 8.360 nan 0.000 0.467 153 K N -0.842 119.641 120.400 0.138 0.000 2.209 153 K HA -0.141 4.170 4.320 -0.015 0.000 0.204 153 K C 1.972 178.657 176.600 0.142 0.000 1.048 153 K CA 1.283 57.646 56.287 0.126 0.000 0.940 153 K CB -0.187 32.410 32.500 0.162 0.000 0.729 153 K HN 0.125 nan 8.250 nan 0.000 0.451 154 F N 1.192 121.172 119.950 0.050 0.000 2.243 154 F HA -0.114 4.404 4.527 -0.015 0.000 0.287 154 F C 2.470 178.284 175.800 0.023 0.000 1.067 154 F CA 1.429 59.445 58.000 0.027 0.000 1.304 154 F CB -0.700 38.355 39.000 0.093 0.000 1.087 154 F HN -0.022 nan 8.300 nan 0.000 0.513 155 T N -1.335 113.222 114.554 0.005 0.000 2.788 155 T HA -0.196 4.145 4.350 -0.015 0.000 0.268 155 T C 2.197 176.812 174.700 -0.142 0.000 1.044 155 T CA 1.545 63.569 62.100 -0.127 0.000 1.139 155 T CB -1.332 67.564 68.868 0.046 0.000 0.867 155 T HN 0.391 nan 8.240 nan 0.000 0.454 156 S N 1.353 117.010 115.700 -0.072 0.000 2.469 156 S HA -0.009 4.452 4.470 -0.015 0.000 0.238 156 S C 1.821 176.362 174.600 -0.098 0.000 0.998 156 S CA 0.391 58.554 58.200 -0.061 0.000 0.957 156 S CB -0.382 62.804 63.200 -0.024 0.000 0.764 156 S HN 0.382 nan 8.310 nan 0.000 0.514 157 K N 1.001 121.303 120.400 -0.163 0.000 2.404 157 K HA 0.330 4.641 4.320 -0.015 0.000 0.194 157 K C -0.208 176.259 176.600 -0.222 0.000 1.023 157 K CA 0.028 56.211 56.287 -0.174 0.000 1.094 157 K CB 0.443 32.840 32.500 -0.171 0.000 0.841 157 K HN 0.310 nan 8.250 nan 0.000 0.523 158 V N 2.213 121.964 119.914 -0.272 0.000 2.406 158 V HA 0.034 4.145 4.120 -0.015 0.000 0.272 158 V C 1.543 177.562 176.094 -0.124 0.000 1.043 158 V CA -0.163 61.994 62.300 -0.238 0.000 0.915 158 V CB 1.535 33.176 31.823 -0.302 0.000 0.988 158 V HN 0.146 nan 8.190 nan 0.000 0.466 159 E N 4.590 124.737 120.200 -0.088 0.000 2.017 159 E HA -0.122 4.220 4.350 -0.015 0.000 0.193 159 E C 0.638 177.218 176.600 -0.033 0.000 0.997 159 E CA 1.780 58.149 56.400 -0.052 0.000 0.804 159 E CB 0.259 29.936 29.700 -0.038 0.000 0.757 159 E HN 0.895 nan 8.360 nan 0.000 0.448 160 E N -2.419 117.770 120.200 -0.019 0.000 2.388 160 E HA 0.238 4.579 4.350 -0.015 0.000 0.281 160 E C -1.616 175.001 176.600 0.027 0.000 1.046 160 E CA -0.785 55.623 56.400 0.014 0.000 0.825 160 E CB 0.445 30.172 29.700 0.045 0.000 1.243 160 E HN 0.078 nan 8.360 nan 0.000 0.438 161 C N 2.685 122.011 119.300 0.042 0.000 2.239 161 C HA 0.539 4.990 4.460 -0.015 0.000 0.325 161 C C -0.421 174.618 174.990 0.081 0.000 1.231 161 C CA -0.143 58.903 59.018 0.047 0.000 1.652 161 C CB -0.223 27.532 27.740 0.025 0.000 2.284 161 C HN 0.476 nan 8.230 nan 0.000 0.499 162 V N 8.719 128.697 119.914 0.106 0.000 2.333 162 V HA 0.396 4.507 4.120 -0.015 0.000 0.274 162 V C 0.142 176.320 176.094 0.139 0.000 1.028 162 V CA -0.015 62.378 62.300 0.155 0.000 0.851 162 V CB 0.791 32.744 31.823 0.217 0.000 1.000 162 V HN 0.717 nan 8.190 nan 0.000 0.456 163 I N 5.936 126.602 120.570 0.161 0.000 2.377 163 I HA 0.468 4.629 4.170 -0.015 0.000 0.293 163 I C -0.041 176.211 176.117 0.225 0.000 0.987 163 I CA -0.721 60.671 61.300 0.153 0.000 1.185 163 I CB 1.808 39.873 38.000 0.107 0.000 1.341 163 I HN 0.590 nan 8.210 nan 0.000 0.455 164 M N 6.736 126.442 119.600 0.177 0.000 2.061 164 M HA 0.799 5.270 4.480 -0.015 0.000 0.346 164 M C -0.395 176.009 176.300 0.173 0.000 1.112 164 M CA -0.325 55.092 55.300 0.194 0.000 1.021 164 M CB 0.348 33.030 32.600 0.136 0.000 1.530 164 M HN 0.655 nan 8.290 nan 0.000 0.437 165 G N 1.913 110.831 108.800 0.197 0.000 2.361 165 G HA2 0.596 4.547 3.960 -0.015 0.000 0.299 165 G HA3 0.596 4.547 3.960 -0.015 0.000 0.299 165 G C -0.544 174.450 174.900 0.157 0.000 1.544 165 G CA 0.202 45.409 45.100 0.178 0.000 0.860 165 G HN 1.797 nan 8.290 nan 0.000 0.610 166 G N -1.045 107.811 108.800 0.094 0.000 2.796 166 G HA2 0.529 4.480 3.960 -0.015 0.000 0.571 166 G HA3 0.529 4.480 3.960 -0.015 0.000 0.571 166 G C -0.006 174.885 174.900 -0.015 0.000 1.370 166 G CA 0.683 45.790 45.100 0.011 0.000 0.856 166 G HN 2.695 nan 8.290 nan 0.000 0.538 167 A N -1.231 121.555 122.820 -0.058 0.000 2.480 167 A HA 0.810 5.121 4.320 -0.015 0.000 0.289 167 A C 0.468 178.005 177.584 -0.079 0.000 1.044 167 A CA 0.512 52.516 52.037 -0.055 0.000 0.761 167 A CB 1.503 20.472 19.000 -0.052 0.000 1.289 167 A HN 1.883 nan 8.150 nan 0.000 0.401 168 V N 1.180 121.048 119.914 -0.076 0.000 2.484 168 V HA 0.085 4.197 4.120 -0.015 0.000 0.236 168 V C 1.246 177.298 176.094 -0.070 0.000 1.062 168 V CA 1.532 63.778 62.300 -0.090 0.000 1.081 168 V CB -0.216 31.547 31.823 -0.100 0.000 0.751 168 V HN 0.765 nan 8.190 nan 0.000 0.484 169 D N 0.052 120.419 120.400 -0.056 0.000 2.369 169 D HA 0.193 4.824 4.640 -0.015 0.000 0.211 169 D C 0.424 176.706 176.300 -0.030 0.000 1.077 169 D CA 0.506 54.480 54.000 -0.043 0.000 0.842 169 D CB 0.817 41.593 40.800 -0.040 0.000 0.947 169 D HN 0.441 nan 8.370 nan 0.000 0.509 170 V N -1.951 117.947 119.914 -0.027 0.000 3.177 170 V HA 0.552 4.663 4.120 -0.015 0.000 0.319 170 V C 0.321 176.411 176.094 -0.005 0.000 1.125 170 V CA -1.347 60.947 62.300 -0.011 0.000 1.029 170 V CB 2.068 33.886 31.823 -0.008 0.000 1.119 170 V HN -0.220 nan 8.190 nan 0.000 0.452 171 R N 0.155 120.669 120.500 0.023 0.000 2.679 171 R HA 0.546 4.877 4.340 -0.015 0.000 0.269 171 R C 0.623 176.936 176.300 0.022 0.000 1.076 171 R CA 0.570 56.697 56.100 0.046 0.000 1.160 171 R CB 0.700 31.070 30.300 0.117 0.000 1.054 171 R HN 1.183 nan 8.270 nan 0.000 0.507 172 G N 0.509 109.293 108.800 -0.027 0.000 2.494 172 G HA2 0.033 3.984 3.960 -0.015 0.000 0.270 172 G HA3 0.033 3.984 3.960 -0.015 0.000 0.270 172 G C -0.290 174.459 174.900 -0.252 0.000 1.423 172 G CA -0.285 44.732 45.100 -0.138 0.000 1.055 172 G HN 0.833 nan 8.290 nan 0.000 0.536 173 N N -2.272 116.153 118.700 -0.459 0.000 2.232 173 N HA 0.074 4.805 4.740 -0.015 0.000 0.240 173 N C -0.710 174.277 175.510 -0.871 0.000 1.307 173 N CA -0.248 52.388 53.050 -0.691 0.000 0.859 173 N CB 0.746 39.192 38.487 -0.069 0.000 1.260 173 N HN 0.177 nan 8.380 nan 0.000 0.501 174 V N 2.002 121.324 119.914 -0.987 0.000 2.304 174 V HA 0.400 4.512 4.120 -0.015 0.000 0.262 174 V C -0.885 174.772 176.094 -0.728 0.000 1.061 174 V CA -0.397 61.316 62.300 -0.978 0.000 0.872 174 V CB -0.742 30.237 31.823 -1.406 0.000 1.077 174 V HN 0.122 nan 8.190 nan 0.000 0.480 175 F N 6.234 126.163 119.950 -0.034 0.000 2.308 175 F HA 0.676 5.193 4.527 -0.017 0.000 0.370 175 F C 0.028 175.820 175.800 -0.014 0.000 1.100 175 F CA -0.508 57.481 58.000 -0.018 0.000 1.108 175 F CB 0.766 39.807 39.000 0.068 0.000 1.293 175 F HN 0.210 nan 8.300 nan 0.000 0.478 176 L N 3.613 124.874 121.223 0.063 0.000 2.415 176 L HA 0.421 4.753 4.340 -0.015 0.000 0.256 176 L C -1.854 175.029 176.870 0.021 0.000 1.010 176 L CA -2.061 52.799 54.840 0.033 0.000 0.826 176 L CB 2.392 44.424 42.059 -0.045 0.000 1.405 176 L HN 0.132 nan 8.230 nan 0.000 0.410 177 P HA -0.179 nan 4.420 nan 0.000 0.217 177 P C 1.164 178.468 177.300 0.006 0.000 1.151 177 P CA 1.408 64.521 63.100 0.022 0.000 0.849 177 P CB 0.195 31.910 31.700 0.025 0.000 0.787 178 S N -2.738 112.961 115.700 -0.002 0.000 2.593 178 S HA 0.067 4.529 4.470 -0.015 0.000 0.217 178 S C 0.840 175.420 174.600 -0.033 0.000 0.966 178 S CA 0.241 58.437 58.200 -0.007 0.000 0.914 178 S CB -1.124 62.083 63.200 0.011 0.000 0.776 178 S HN 0.250 nan 8.310 nan 0.000 0.523 179 T N -0.382 114.131 114.554 -0.068 0.000 2.930 179 T HA 0.514 4.855 4.350 -0.015 0.000 0.290 179 T C -0.319 174.346 174.700 -0.060 0.000 1.052 179 T CA -0.469 61.563 62.100 -0.112 0.000 1.017 179 T CB 1.840 70.535 68.868 -0.288 0.000 1.137 179 T HN 0.088 nan 8.240 nan 0.000 0.511 180 D N -0.902 119.461 120.400 -0.060 0.000 2.368 180 D HA 0.208 4.839 4.640 -0.015 0.000 0.218 180 D C 1.518 177.830 176.300 0.021 0.000 1.112 180 D CA 0.236 54.228 54.000 -0.014 0.000 0.834 180 D CB -0.634 40.154 40.800 -0.021 0.000 0.953 180 D HN 1.267 nan 8.370 nan 0.000 0.505 181 G N 0.856 109.651 108.800 -0.008 0.000 2.155 181 G HA2 -0.367 3.584 3.960 -0.015 0.000 0.257 181 G HA3 -0.367 3.584 3.960 -0.015 0.000 0.257 181 G C 1.047 175.921 174.900 -0.042 0.000 0.983 181 G CA 1.082 46.207 45.100 0.041 0.000 0.676 181 G HN 0.575 nan 8.290 nan 0.000 0.528 182 T N -2.850 111.651 114.554 -0.089 0.000 3.067 182 T HA 0.632 4.973 4.350 -0.015 0.000 0.257 182 T C 1.276 175.896 174.700 -0.134 0.000 1.105 182 T CA 1.410 63.460 62.100 -0.082 0.000 1.104 182 T CB 0.471 69.299 68.868 -0.067 0.000 0.925 182 T HN 1.585 nan 8.240 nan 0.000 0.498 183 A N 1.239 123.931 122.820 -0.214 0.000 2.293 183 A HA 0.617 4.928 4.320 -0.015 0.000 0.302 183 A C 0.110 177.512 177.584 -0.303 0.000 1.119 183 A CA -0.726 51.170 52.037 -0.235 0.000 0.823 183 A CB 0.752 19.597 19.000 -0.259 0.000 1.097 183 A HN 0.310 nan 8.150 nan 0.000 0.491 184 E N 1.156 121.241 120.200 -0.192 0.000 2.191 184 E HA 0.155 4.496 4.350 -0.015 0.000 0.274 184 E C -0.049 176.492 176.600 -0.098 0.000 0.948 184 E CA -0.667 55.648 56.400 -0.142 0.000 0.802 184 E CB 0.784 30.458 29.700 -0.044 0.000 1.137 184 E HN 0.728 nan 8.360 nan 0.000 0.397 185 W N 3.317 124.557 121.300 -0.100 0.000 2.318 185 W HA -0.236 4.418 4.660 -0.009 0.000 0.313 185 W C 1.830 178.362 176.519 0.022 0.000 1.221 185 W CA 1.352 58.654 57.345 -0.072 0.000 1.266 185 W CB -0.171 29.224 29.460 -0.109 0.000 1.150 185 W HN 0.579 nan 8.180 nan 0.000 0.496 186 N N -0.127 118.774 118.700 0.335 0.000 2.149 186 N HA -0.178 4.553 4.740 -0.015 0.000 0.188 186 N C 1.483 177.167 175.510 0.290 0.000 1.019 186 N CA 1.732 54.975 53.050 0.321 0.000 0.857 186 N CB -0.676 37.937 38.487 0.210 0.000 0.997 186 N HN 0.061 nan 8.380 nan 0.000 0.426 187 I N -0.278 120.427 120.570 0.226 0.000 2.233 187 I HA -0.202 3.959 4.170 -0.015 0.000 0.243 187 I C 2.077 178.300 176.117 0.178 0.000 1.093 187 I CA 0.749 62.174 61.300 0.208 0.000 1.380 187 I CB -1.458 36.638 38.000 0.160 0.000 1.067 187 I HN 0.090 nan 8.210 nan 0.000 0.413 188 Y N 0.555 120.836 120.300 -0.032 0.000 2.207 188 Y HA -0.302 4.238 4.550 -0.017 0.000 0.287 188 Y C 2.620 178.493 175.900 -0.046 0.000 1.156 188 Y CA 1.470 59.476 58.100 -0.157 0.000 1.182 188 Y CB -0.664 37.511 38.460 -0.476 0.000 0.979 188 Y HN 0.190 nan 8.280 nan 0.000 0.521 189 W N 1.262 122.489 121.300 -0.122 0.000 2.325 189 W HA -0.192 4.459 4.660 -0.015 0.000 0.299 189 W C 0.329 176.778 176.519 -0.116 0.000 1.215 189 W CA 2.256 59.541 57.345 -0.099 0.000 1.244 189 W CB 0.066 29.599 29.460 0.122 0.000 1.140 189 W HN 0.152 nan 8.180 nan 0.000 0.523 190 D N -2.794 117.699 120.400 0.156 0.000 2.752 190 D HA 0.138 4.769 4.640 -0.015 0.000 0.242 190 D C -2.041 174.300 176.300 0.067 0.000 1.295 190 D CA -1.487 52.541 54.000 0.045 0.000 0.846 190 D CB 0.504 41.440 40.800 0.227 0.000 1.454 190 D HN -0.187 nan 8.370 nan 0.000 0.535 191 P HA -0.147 nan 4.420 nan 0.000 0.215 191 P C 1.309 178.644 177.300 0.058 0.000 1.157 191 P CA 1.907 65.025 63.100 0.029 0.000 0.874 191 P CB 0.341 32.024 31.700 -0.028 0.000 0.790 192 A N -0.742 122.093 122.820 0.025 0.000 1.883 192 A HA -0.221 4.090 4.320 -0.015 0.000 0.217 192 A C 2.403 180.030 177.584 0.072 0.000 1.186 192 A CA 2.435 54.495 52.037 0.038 0.000 0.624 192 A CB -1.632 17.374 19.000 0.010 0.000 0.822 192 A HN 0.129 nan 8.150 nan 0.000 0.444 193 S N -0.330 115.421 115.700 0.085 0.000 2.383 193 S HA -0.066 4.395 4.470 -0.015 0.000 0.229 193 S C 2.271 176.939 174.600 0.114 0.000 1.030 193 S CA 1.232 59.496 58.200 0.105 0.000 1.002 193 S CB -0.468 62.815 63.200 0.139 0.000 0.829 193 S HN 0.813 nan 8.310 nan 0.000 0.467 194 A N 1.506 124.417 122.820 0.152 0.000 1.902 194 A HA -0.126 4.185 4.320 -0.015 0.000 0.217 194 A C 2.020 179.780 177.584 0.293 0.000 1.181 194 A CA 1.761 53.931 52.037 0.222 0.000 0.623 194 A CB -0.485 18.700 19.000 0.308 0.000 0.818 194 A HN 0.477 nan 8.150 nan 0.000 0.443 195 K N -0.866 119.667 120.400 0.223 0.000 2.026 195 K HA -0.138 4.173 4.320 -0.015 0.000 0.208 195 K C 2.033 178.742 176.600 0.182 0.000 1.048 195 K CA 1.858 58.275 56.287 0.217 0.000 0.929 195 K CB -0.356 32.226 32.500 0.137 0.000 0.713 195 K HN 0.426 nan 8.250 nan 0.000 0.439 196 T N 0.750 115.374 114.554 0.117 0.000 2.684 196 T HA -0.126 4.215 4.350 -0.015 0.000 0.267 196 T C 1.854 176.591 174.700 0.061 0.000 1.036 196 T CA 1.540 63.685 62.100 0.076 0.000 1.148 196 T CB -0.147 68.752 68.868 0.053 0.000 0.863 196 T HN 0.012 nan 8.240 nan 0.000 0.436 197 V N 0.502 120.438 119.914 0.036 0.000 2.270 197 V HA -0.093 4.018 4.120 -0.015 0.000 0.245 197 V C 2.050 178.098 176.094 -0.076 0.000 1.043 197 V CA 1.651 63.915 62.300 -0.060 0.000 1.014 197 V CB -0.742 30.965 31.823 -0.194 0.000 0.645 197 V HN 0.460 nan 8.190 nan 0.000 0.447 198 F N 0.940 120.941 119.950 0.084 0.000 2.451 198 F HA 0.035 4.554 4.527 -0.012 0.000 0.299 198 F C 2.153 177.981 175.800 0.047 0.000 1.101 198 F CA 1.068 59.122 58.000 0.090 0.000 1.436 198 F CB -0.324 38.753 39.000 0.128 0.000 1.074 198 F HN 0.269 nan 8.300 nan 0.000 0.553 199 G N -1.717 107.184 108.800 0.168 0.000 3.233 199 G HA2 -0.022 3.929 3.960 -0.015 0.000 0.234 199 G HA3 -0.022 3.929 3.960 -0.015 0.000 0.234 199 G C -0.207 174.607 174.900 -0.143 0.000 1.137 199 G CA -0.126 44.917 45.100 -0.095 0.000 0.763 199 G HN 0.263 nan 8.290 nan 0.000 0.549 200 C N 3.403 122.676 119.300 -0.045 0.000 2.566 200 C HA 0.486 4.937 4.460 -0.015 0.000 0.393 200 C C -1.520 173.443 174.990 -0.046 0.000 1.309 200 C CA -2.169 56.831 59.018 -0.030 0.000 1.801 200 C CB 0.660 28.410 27.740 0.017 0.000 2.493 200 C HN 0.293 nan 8.230 nan 0.000 0.575 201 P HA 0.303 nan 4.420 nan 0.000 0.277 201 P C 0.472 177.769 177.300 -0.005 0.000 1.240 201 P CA 0.925 64.001 63.100 -0.040 0.000 0.798 201 P CB 0.936 32.611 31.700 -0.043 0.000 0.979 202 G N 0.665 109.468 108.800 0.006 0.000 2.160 202 G HA2 -0.229 3.723 3.960 -0.015 0.000 0.251 202 G HA3 -0.229 3.723 3.960 -0.015 0.000 0.251 202 G C -0.453 174.456 174.900 0.014 0.000 1.008 202 G CA 0.284 45.392 45.100 0.013 0.000 0.724 202 G HN 0.638 nan 8.290 nan 0.000 0.514 203 L N 0.090 121.328 121.223 0.024 0.000 2.372 203 L HA 0.719 5.051 4.340 -0.015 0.000 0.274 203 L C 0.307 177.209 176.870 0.053 0.000 0.988 203 L CA -1.199 53.656 54.840 0.025 0.000 0.833 203 L CB 1.407 43.486 42.059 0.032 0.000 1.236 203 L HN 0.234 nan 8.230 nan 0.000 0.410 204 R N 4.635 125.167 120.500 0.052 0.000 2.340 204 R HA 0.545 4.876 4.340 -0.015 0.000 0.300 204 R C -0.856 175.510 176.300 0.110 0.000 1.069 204 R CA -0.357 55.804 56.100 0.101 0.000 0.984 204 R CB 0.544 30.872 30.300 0.046 0.000 1.003 204 R HN 0.693 nan 8.270 nan 0.000 0.459 205 R N 4.469 125.084 120.500 0.192 0.000 2.561 205 R HA 0.457 4.788 4.340 -0.015 0.000 0.297 205 R C -0.796 175.645 176.300 0.235 0.000 0.969 205 R CA -0.863 55.337 56.100 0.167 0.000 0.879 205 R CB 1.779 32.162 30.300 0.138 0.000 1.178 205 R HN 0.434 nan 8.270 nan 0.000 0.445 206 I N 3.714 124.378 120.570 0.158 0.000 2.378 206 I HA 0.351 4.513 4.170 -0.015 0.000 0.291 206 I C -0.198 175.974 176.117 0.092 0.000 0.992 206 I CA -0.503 60.852 61.300 0.091 0.000 1.154 206 I CB 1.705 39.702 38.000 -0.005 0.000 1.315 206 I HN 0.652 nan 8.210 nan 0.000 0.448 207 M N 6.836 126.451 119.600 0.025 0.000 2.181 207 M HA 0.452 4.923 4.480 -0.015 0.000 0.323 207 M C -1.835 174.401 176.300 -0.106 0.000 1.004 207 M CA -0.481 54.872 55.300 0.088 0.000 0.941 207 M CB 1.301 34.018 32.600 0.194 0.000 1.579 207 M HN 0.309 nan 8.290 nan 0.000 0.427 208 F N 3.818 123.782 119.950 0.023 0.000 2.309 208 F HA 0.313 4.831 4.527 -0.014 0.000 0.366 208 F C 0.694 176.523 175.800 0.048 0.000 1.104 208 F CA -0.195 57.810 58.000 0.008 0.000 1.179 208 F CB 0.833 39.835 39.000 0.002 0.000 1.437 208 F HN 0.586 nan 8.300 nan 0.000 0.528 209 S N 2.307 118.057 115.700 0.084 0.000 2.707 209 S HA 0.420 4.882 4.470 -0.015 0.000 0.276 209 S C 1.260 175.907 174.600 0.078 0.000 1.179 209 S CA -0.881 57.362 58.200 0.071 0.000 0.992 209 S CB 1.006 64.204 63.200 -0.004 0.000 1.030 209 S HN 0.579 nan 8.310 nan 0.000 0.554 210 L N 0.365 121.622 121.223 0.056 0.000 2.263 210 L HA -0.171 4.161 4.340 -0.015 0.000 0.216 210 L C 1.779 178.645 176.870 -0.005 0.000 1.111 210 L CA 1.459 56.323 54.840 0.040 0.000 0.773 210 L CB -1.154 40.912 42.059 0.012 0.000 0.906 210 L HN 0.678 nan 8.230 nan 0.000 0.439 211 D N -0.185 120.208 120.400 -0.012 0.000 2.158 211 D HA -0.192 4.440 4.640 -0.015 0.000 0.197 211 D C 2.296 178.586 176.300 -0.017 0.000 0.995 211 D CA 1.767 55.752 54.000 -0.025 0.000 0.846 211 D CB -0.054 40.721 40.800 -0.041 0.000 0.941 211 D HN 0.431 nan 8.370 nan 0.000 0.456 212 S N -0.852 114.848 115.700 -0.000 0.000 2.460 212 S HA -0.081 4.380 4.470 -0.015 0.000 0.226 212 S C 2.060 176.699 174.600 0.065 0.000 1.057 212 S CA 0.947 59.165 58.200 0.030 0.000 0.948 212 S CB -0.823 62.387 63.200 0.016 0.000 0.822 212 S HN 0.330 nan 8.310 nan 0.000 0.512 213 T N 0.619 115.228 114.554 0.091 0.000 2.962 213 T HA 0.008 4.349 4.350 -0.015 0.000 0.270 213 T C 1.519 176.158 174.700 -0.102 0.000 1.088 213 T CA 1.212 63.336 62.100 0.040 0.000 1.127 213 T CB -0.726 68.240 68.868 0.164 0.000 0.883 213 T HN 0.259 nan 8.240 nan 0.000 0.493 214 N N 1.952 120.558 118.700 -0.157 0.000 2.381 214 N HA -0.048 4.684 4.740 -0.015 0.000 0.182 214 N C 1.901 177.431 175.510 0.033 0.000 1.025 214 N CA 1.649 54.539 53.050 -0.267 0.000 0.888 214 N CB -0.557 37.824 38.487 -0.177 0.000 0.965 214 N HN 0.819 nan 8.380 nan 0.000 0.438 215 T N -2.766 111.807 114.554 0.031 0.000 3.194 215 T HA 0.171 4.512 4.350 -0.015 0.000 0.251 215 T C 0.457 175.189 174.700 0.053 0.000 1.132 215 T CA -0.034 62.099 62.100 0.054 0.000 1.028 215 T CB -0.167 68.725 68.868 0.040 0.000 0.976 215 T HN -0.184 nan 8.240 nan 0.000 0.535 216 V N 3.697 123.645 119.914 0.057 0.000 2.462 216 V HA 0.368 4.480 4.120 -0.015 0.000 0.257 216 V C -2.504 173.561 176.094 -0.048 0.000 0.944 216 V CA -1.957 60.343 62.300 0.001 0.000 0.903 216 V CB 1.012 32.794 31.823 -0.068 0.000 1.128 216 V HN 0.320 nan 8.190 nan 0.000 0.486 217 P HA 0.239 nan 4.420 nan 0.000 0.278 217 P C -0.146 176.887 177.300 -0.445 0.000 1.238 217 P CA -0.016 62.826 63.100 -0.431 0.000 0.794 217 P CB 2.002 33.452 31.700 -0.417 0.000 0.955 218 V N 1.194 120.728 119.914 -0.633 0.000 2.427 218 V HA 0.408 4.519 4.120 -0.015 0.000 0.268 218 V C 0.370 176.258 176.094 -0.343 0.000 1.046 218 V CA -0.367 61.567 62.300 -0.610 0.000 0.970 218 V CB -0.473 30.796 31.823 -0.923 0.000 1.001 218 V HN 0.400 nan 8.190 nan 0.000 0.476 219 R N 3.198 123.609 120.500 -0.150 0.000 2.711 219 R HA 0.518 4.849 4.340 -0.015 0.000 0.284 219 R C 1.114 177.448 176.300 0.057 0.000 0.968 219 R CA -0.450 55.619 56.100 -0.052 0.000 0.924 219 R CB 2.044 32.328 30.300 -0.026 0.000 1.162 219 R HN 0.755 nan 8.270 nan 0.000 0.465 220 S N 2.479 118.195 115.700 0.026 0.000 2.353 220 S HA -0.110 4.351 4.470 -0.015 0.000 0.222 220 S C -1.031 173.616 174.600 0.078 0.000 1.035 220 S CA 1.535 59.766 58.200 0.051 0.000 1.025 220 S CB -0.684 62.529 63.200 0.022 0.000 0.902 220 S HN 0.552 nan 8.310 nan 0.000 0.440 221 P HA -0.150 nan 4.420 nan 0.000 0.216 221 P C 1.217 178.572 177.300 0.090 0.000 1.153 221 P CA 1.078 64.217 63.100 0.066 0.000 0.858 221 P CB -0.058 31.678 31.700 0.059 0.000 0.789 222 Y N 0.024 120.345 120.300 0.036 0.000 2.200 222 Y HA -0.153 4.388 4.550 -0.014 0.000 0.290 222 Y C 2.055 178.047 175.900 0.153 0.000 1.137 222 Y CA 1.185 59.319 58.100 0.057 0.000 1.163 222 Y CB -0.954 37.552 38.460 0.077 0.000 0.988 222 Y HN -0.301 nan 8.280 nan 0.000 0.518 223 V N 0.909 120.932 119.914 0.183 0.000 2.407 223 V HA -0.337 3.774 4.120 -0.015 0.000 0.248 223 V C 2.103 178.310 176.094 0.189 0.000 1.055 223 V CA 2.303 64.765 62.300 0.269 0.000 1.049 223 V CB -0.693 31.288 31.823 0.262 0.000 0.662 223 V HN 0.489 nan 8.190 nan 0.000 0.455 224 Q N -0.579 119.262 119.800 0.069 0.000 2.291 224 Q HA -0.122 4.209 4.340 -0.015 0.000 0.205 224 Q C 2.353 178.332 176.000 -0.035 0.000 0.970 224 Q CA 0.800 56.625 55.803 0.036 0.000 0.876 224 Q CB -0.185 28.565 28.738 0.020 0.000 0.935 224 Q HN 0.597 nan 8.270 nan 0.000 0.455 225 R N -0.239 120.155 120.500 -0.176 0.000 2.193 225 R HA -0.104 4.227 4.340 -0.015 0.000 0.229 225 R C 1.565 177.637 176.300 -0.380 0.000 1.110 225 R CA 0.904 56.814 56.100 -0.316 0.000 0.988 225 R CB -0.165 29.843 30.300 -0.488 0.000 0.871 225 R HN 0.265 nan 8.270 nan 0.000 0.458 226 F N -0.012 119.822 119.950 -0.194 0.000 2.365 226 F HA -0.028 4.491 4.527 -0.015 0.000 0.300 226 F C 2.465 178.226 175.800 -0.066 0.000 1.090 226 F CA 1.091 59.010 58.000 -0.134 0.000 1.408 226 F CB -0.457 38.466 39.000 -0.129 0.000 1.060 226 F HN 0.118 nan 8.300 nan 0.000 0.534 227 G N -0.293 108.546 108.800 0.066 0.000 2.498 227 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.219 227 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.219 227 G C 1.383 176.290 174.900 0.013 0.000 1.119 227 G CA 0.477 45.601 45.100 0.041 0.000 0.766 227 G HN 0.378 nan 8.290 nan 0.000 0.552 228 E N -0.303 119.884 120.200 -0.023 0.000 2.481 228 E HA 0.028 4.370 4.350 -0.015 0.000 0.195 228 E C 1.269 177.884 176.600 0.025 0.000 1.047 228 E CA 0.291 56.678 56.400 -0.021 0.000 0.867 228 E CB 0.178 29.840 29.700 -0.064 0.000 0.858 228 E HN 0.492 nan 8.360 nan 0.000 0.513 229 Q N -0.051 119.788 119.800 0.065 0.000 2.129 229 Q HA 0.060 4.391 4.340 -0.015 0.000 0.274 229 Q C 0.783 176.907 176.000 0.207 0.000 0.854 229 Q CA 0.003 55.929 55.803 0.205 0.000 1.123 229 Q CB 0.868 29.728 28.738 0.203 0.000 1.226 229 Q HN 0.194 nan 8.270 nan 0.000 0.454 230 T N -1.921 112.685 114.554 0.086 0.000 3.025 230 T HA -0.135 4.206 4.350 -0.015 0.000 0.270 230 T C 1.354 176.040 174.700 -0.025 0.000 1.126 230 T CA 1.181 63.306 62.100 0.042 0.000 1.105 230 T CB -0.211 68.666 68.868 0.014 0.000 0.884 230 T HN 0.353 nan 8.240 nan 0.000 0.522 231 N N 0.516 119.148 118.700 -0.114 0.000 2.515 231 N HA 0.011 4.743 4.740 -0.015 0.000 0.185 231 N C -0.458 174.766 175.510 -0.476 0.000 1.109 231 N CA 0.046 52.905 53.050 -0.318 0.000 0.903 231 N CB -0.321 37.894 38.487 -0.454 0.000 0.969 231 N HN 0.454 nan 8.380 nan 0.000 0.450 232 F N 0.696 120.635 119.950 -0.018 0.000 2.426 232 F HA 0.395 4.914 4.527 -0.014 0.000 0.348 232 F C 1.547 177.335 175.800 -0.021 0.000 1.124 232 F CA -1.037 56.952 58.000 -0.019 0.000 1.008 232 F CB 1.741 40.732 39.000 -0.015 0.000 1.139 232 F HN -0.299 nan 8.300 nan 0.000 0.452 233 L N 2.798 124.096 121.223 0.125 0.000 2.042 233 L HA -0.247 4.085 4.340 -0.015 0.000 0.210 233 L C 2.131 179.023 176.870 0.037 0.000 1.076 233 L CA 1.396 56.265 54.840 0.049 0.000 0.749 233 L CB -0.466 41.603 42.059 0.018 0.000 0.893 233 L HN 0.693 nan 8.230 nan 0.000 0.432 234 L N -1.132 120.126 121.223 0.059 0.000 2.141 234 L HA -0.163 4.168 4.340 -0.015 0.000 0.209 234 L C 2.631 179.497 176.870 -0.007 0.000 1.094 234 L CA 0.888 55.727 54.840 -0.003 0.000 0.763 234 L CB -0.426 41.624 42.059 -0.014 0.000 0.908 234 L HN 0.220 nan 8.230 nan 0.000 0.437 235 S N -0.039 115.720 115.700 0.099 0.000 2.387 235 S HA -0.035 4.426 4.470 -0.015 0.000 0.226 235 S C 1.958 176.593 174.600 0.057 0.000 1.026 235 S CA 0.836 59.145 58.200 0.182 0.000 0.972 235 S CB -0.068 63.306 63.200 0.290 0.000 0.814 235 S HN 0.276 nan 8.310 nan 0.000 0.477 236 I N 1.134 121.727 120.570 0.040 0.000 2.226 236 I HA -0.186 3.975 4.170 -0.015 0.000 0.245 236 I C 2.314 178.382 176.117 -0.082 0.000 1.100 236 I CA 0.836 62.131 61.300 -0.008 0.000 1.374 236 I CB -0.306 37.691 38.000 -0.006 0.000 1.057 236 I HN 0.254 nan 8.210 nan 0.000 0.413 237 L N 0.584 121.746 121.223 -0.101 0.000 1.976 237 L HA -0.164 4.167 4.340 -0.015 0.000 0.209 237 L C 2.407 179.130 176.870 -0.245 0.000 1.071 237 L CA 1.914 56.665 54.840 -0.150 0.000 0.746 237 L CB -0.602 41.374 42.059 -0.138 0.000 0.890 237 L HN -0.031 nan 8.230 nan 0.000 0.432 238 V N 0.248 119.945 119.914 -0.361 0.000 2.343 238 V HA -0.188 3.923 4.120 -0.015 0.000 0.247 238 V C 2.613 178.228 176.094 -0.798 0.000 1.051 238 V CA 1.758 63.676 62.300 -0.637 0.000 1.036 238 V CB -1.634 29.708 31.823 -0.802 0.000 0.654 238 V HN 0.654 nan 8.190 nan 0.000 0.451 239 G N -0.657 107.652 108.800 -0.819 0.000 2.408 239 G HA2 -0.218 3.734 3.960 -0.015 0.000 0.217 239 G HA3 -0.218 3.734 3.960 -0.015 0.000 0.217 239 G C 1.693 176.483 174.900 -0.183 0.000 1.150 239 G CA 1.449 46.221 45.100 -0.546 0.000 0.776 239 G HN 0.462 nan 8.290 nan 0.000 0.542 240 T N 1.203 115.667 114.554 -0.150 0.000 2.777 240 T HA -0.048 4.293 4.350 -0.015 0.000 0.266 240 T C 2.521 177.204 174.700 -0.029 0.000 1.040 240 T CA 1.181 63.243 62.100 -0.063 0.000 1.141 240 T CB -0.178 68.652 68.868 -0.063 0.000 0.868 240 T HN 0.188 nan 8.240 nan 0.000 0.444 241 M N -0.785 118.774 119.600 -0.068 0.000 2.132 241 M HA -0.037 4.434 4.480 -0.015 0.000 0.263 241 M C 1.942 178.363 176.300 0.202 0.000 1.065 241 M CA 1.398 56.711 55.300 0.022 0.000 1.122 241 M CB -0.229 32.340 32.600 -0.051 0.000 1.365 241 M HN 0.314 nan 8.290 nan 0.000 0.411 242 W N 0.157 121.390 121.300 -0.112 0.000 2.678 242 W HA 0.143 4.794 4.660 -0.015 0.000 0.256 242 W C 2.489 178.984 176.519 -0.040 0.000 1.280 242 W CA 0.840 58.144 57.345 -0.068 0.000 1.345 242 W CB -0.812 28.605 29.460 -0.071 0.000 1.118 242 W HN 0.204 nan 8.180 nan 0.000 0.629 243 A N -0.243 122.671 122.820 0.157 0.000 2.016 243 A HA 0.126 4.437 4.320 -0.015 0.000 0.217 243 A C 1.003 178.628 177.584 0.068 0.000 1.162 243 A CA 1.526 53.616 52.037 0.088 0.000 0.662 243 A CB -0.375 18.661 19.000 0.060 0.000 0.812 243 A HN 0.134 nan 8.150 nan 0.000 0.450 259 A N 1.529 124.043 122.820 -0.510 0.000 2.734 259 A HA 0.150 4.461 4.320 -0.015 0.000 0.279 259 A C 0.888 178.491 177.584 0.031 0.000 1.386 259 A CA -0.533 51.460 52.037 -0.074 0.000 0.987 259 A CB -0.888 18.253 19.000 0.235 0.000 1.041 259 A HN 0.793 nan 8.150 nan 0.000 0.569 260 W N 0.642 121.990 121.300 0.081 0.000 2.287 260 W HA -0.278 4.374 4.660 -0.014 0.000 0.341 260 W C 1.092 177.602 176.519 -0.016 0.000 1.361 260 W CA 2.007 59.368 57.345 0.026 0.000 1.241 260 W CB -1.225 28.257 29.460 0.038 0.000 1.120 260 W HN 0.499 nan 8.180 nan 0.000 0.468 261 D N -0.242 120.360 120.400 0.336 0.000 2.178 261 D HA -0.053 4.578 4.640 -0.015 0.000 0.202 261 D C 2.221 178.567 176.300 0.076 0.000 0.974 261 D CA 1.746 55.834 54.000 0.146 0.000 0.841 261 D CB -0.834 40.030 40.800 0.107 0.000 0.953 261 D HN 0.104 nan 8.370 nan 0.000 0.478 262 A N 0.966 123.886 122.820 0.167 0.000 1.898 262 A HA -0.085 4.226 4.320 -0.015 0.000 0.216 262 A C 2.274 179.891 177.584 0.056 0.000 1.181 262 A CA 0.611 52.778 52.037 0.217 0.000 0.620 262 A CB -0.723 18.594 19.000 0.529 0.000 0.819 262 A HN 0.205 nan 8.150 nan 0.000 0.442 263 L N -0.390 120.643 121.223 -0.317 0.000 2.046 263 L HA -0.171 4.160 4.340 -0.015 0.000 0.208 263 L C 2.693 179.181 176.870 -0.636 0.000 1.077 263 L CA 2.129 56.555 54.840 -0.691 0.000 0.747 263 L CB -0.669 41.008 42.059 -0.636 0.000 0.896 263 L HN 0.425 nan 8.230 nan 0.000 0.432 264 T N -0.200 113.994 114.554 -0.600 0.000 2.684 264 T HA -0.180 4.162 4.350 -0.015 0.000 0.267 264 T C 1.844 176.389 174.700 -0.258 0.000 1.036 264 T CA 1.359 63.057 62.100 -0.669 0.000 1.148 264 T CB -0.273 68.445 68.868 -0.251 0.000 0.863 264 T HN 0.499 nan 8.240 nan 0.000 0.436 265 A N 1.302 124.059 122.820 -0.105 0.000 1.929 265 A HA 0.297 4.608 4.320 -0.015 0.000 0.216 265 A C 2.651 180.254 177.584 0.031 0.000 1.176 265 A CA 1.563 53.593 52.037 -0.011 0.000 0.628 265 A CB -1.022 17.978 19.000 -0.001 0.000 0.816 265 A HN 0.494 nan 8.150 nan 0.000 0.444 266 A N -1.217 121.641 122.820 0.064 0.000 1.908 266 A HA -0.173 4.138 4.320 -0.015 0.000 0.218 266 A C 2.109 179.775 177.584 0.137 0.000 1.181 266 A CA 1.732 53.863 52.037 0.156 0.000 0.627 266 A CB -0.872 18.355 19.000 0.377 0.000 0.818 266 A HN 0.719 nan 8.150 nan 0.000 0.445 267 Y N 0.661 120.947 120.300 -0.022 0.000 2.128 267 Y HA -0.218 4.324 4.550 -0.013 0.000 0.284 267 Y C 2.379 178.332 175.900 0.089 0.000 1.154 267 Y CA 2.027 60.176 58.100 0.080 0.000 1.149 267 Y CB -0.357 38.170 38.460 0.111 0.000 0.976 267 Y HN 0.075 nan 8.280 nan 0.000 0.505 268 V N -0.982 119.015 119.914 0.138 0.000 2.332 268 V HA -0.329 3.783 4.120 -0.015 0.000 0.248 268 V C 2.307 178.384 176.094 -0.029 0.000 1.055 268 V CA 1.755 64.091 62.300 0.058 0.000 1.038 268 V CB -0.862 31.003 31.823 0.070 0.000 0.651 268 V HN 0.357 nan 8.190 nan 0.000 0.450 269 V N -0.800 119.108 119.914 -0.009 0.000 2.307 269 V HA -0.078 4.033 4.120 -0.015 0.000 0.245 269 V C 0.829 176.908 176.094 -0.025 0.000 1.045 269 V CA 1.759 64.049 62.300 -0.016 0.000 1.024 269 V CB -0.199 31.622 31.823 -0.004 0.000 0.651 269 V HN 0.591 nan 8.190 nan 0.000 0.449 270 D N -1.222 119.167 120.400 -0.018 0.000 2.602 270 D HA 0.171 4.802 4.640 -0.015 0.000 0.245 270 D C 0.800 177.021 176.300 -0.132 0.000 1.325 270 D CA -0.385 53.616 54.000 0.000 0.000 0.952 270 D CB 1.740 42.665 40.800 0.208 0.000 1.317 270 D HN 0.403 nan 8.370 nan 0.000 0.577 271 Q N 1.742 121.335 119.800 -0.345 0.000 2.500 271 Q HA -0.085 4.246 4.340 -0.015 0.000 0.213 271 Q C 1.358 177.252 176.000 -0.176 0.000 0.974 271 Q CA 1.191 56.607 55.803 -0.645 0.000 0.918 271 Q CB -0.281 28.130 28.738 -0.545 0.000 0.980 271 Q HN 0.317 nan 8.270 nan 0.000 0.505 272 K N 0.882 121.229 120.400 -0.088 0.000 2.442 272 K HA 0.039 4.350 4.320 -0.015 0.000 0.198 272 K C 1.847 178.398 176.600 -0.081 0.000 1.042 272 K CA 1.098 57.297 56.287 -0.147 0.000 0.958 272 K CB -0.755 31.526 32.500 -0.365 0.000 0.766 272 K HN 0.223 nan 8.250 nan 0.000 0.474 273 V N -0.289 119.735 119.914 0.183 0.000 2.568 273 V HA 0.111 4.223 4.120 -0.015 0.000 0.253 273 V C 1.087 177.397 176.094 0.361 0.000 1.072 273 V CA 1.442 63.975 62.300 0.388 0.000 1.084 273 V CB -0.586 31.530 31.823 0.487 0.000 0.676 273 V HN 0.864 nan 8.190 nan 0.000 0.469 274 A N -1.265 121.786 122.820 0.385 0.000 2.590 274 A HA 0.479 4.790 4.320 -0.015 0.000 0.294 274 A C -0.776 176.954 177.584 0.244 0.000 1.046 274 A CA -0.706 51.504 52.037 0.289 0.000 0.684 274 A CB 0.672 19.846 19.000 0.289 0.000 1.279 274 A HN 0.280 nan 8.150 nan 0.000 0.415 275 N N -0.770 117.998 118.700 0.112 0.000 2.463 275 N HA 0.631 5.362 4.740 -0.015 0.000 0.270 275 N C -0.383 175.151 175.510 0.041 0.000 1.205 275 N CA -0.301 52.802 53.050 0.087 0.000 0.974 275 N CB 1.677 40.194 38.487 0.049 0.000 1.197 275 N HN 0.841 nan 8.380 nan 0.000 0.504 276 V N -2.020 117.933 119.914 0.066 0.000 2.876 276 V HA 0.576 4.687 4.120 -0.015 0.000 0.312 276 V C -1.457 174.722 176.094 0.141 0.000 1.085 276 V CA -0.948 61.388 62.300 0.058 0.000 0.945 276 V CB 2.229 34.113 31.823 0.101 0.000 1.017 276 V HN 0.498 nan 8.190 nan 0.000 0.428 277 D N 3.508 123.956 120.400 0.080 0.000 2.505 277 D HA 0.482 5.113 4.640 -0.015 0.000 0.249 277 D C -2.957 173.278 176.300 -0.108 0.000 1.082 277 D CA -1.228 52.792 54.000 0.034 0.000 0.839 277 D CB 2.699 43.485 40.800 -0.024 0.000 1.317 277 D HN 0.525 nan 8.370 nan 0.000 0.497 278 P HA 0.137 nan 4.420 nan 0.000 0.276 278 P C -0.593 176.513 177.300 -0.323 0.000 1.253 278 P CA -0.245 62.473 63.100 -0.637 0.000 0.766 278 P CB 1.037 32.353 31.700 -0.639 0.000 0.845 279 V N 6.170 125.911 119.914 -0.289 0.000 2.686 279 V HA 0.356 4.467 4.120 -0.015 0.000 0.306 279 V C -2.338 173.696 176.094 -0.101 0.000 1.065 279 V CA -2.136 60.068 62.300 -0.160 0.000 0.894 279 V CB 2.688 34.430 31.823 -0.136 0.000 1.004 279 V HN 0.464 nan 8.190 nan 0.000 0.424 280 P HA 0.341 nan 4.420 nan 0.000 0.280 280 P C -1.034 176.254 177.300 -0.020 0.000 1.300 280 P CA -0.065 63.086 63.100 0.085 0.000 0.785 280 P CB 0.862 32.611 31.700 0.083 0.000 0.874 281 I N 3.726 124.352 120.570 0.094 0.000 2.354 281 I HA 0.369 4.530 4.170 -0.015 0.000 0.292 281 I C 0.476 176.574 176.117 -0.031 0.000 0.989 281 I CA -0.141 61.100 61.300 -0.098 0.000 1.188 281 I CB 1.560 39.378 38.000 -0.304 0.000 1.342 281 I HN 0.271 nan 8.210 nan 0.000 0.457 282 D N 4.855 125.130 120.400 -0.209 0.000 2.374 282 D HA 0.645 5.277 4.640 -0.015 0.000 0.239 282 D C -1.114 175.118 176.300 -0.113 0.000 0.991 282 D CA -0.323 53.605 54.000 -0.118 0.000 0.960 282 D CB 2.695 43.334 40.800 -0.269 0.000 1.284 282 D HN 0.107 nan 8.370 nan 0.000 0.512 283 V N 1.344 121.250 119.914 -0.013 0.000 2.656 283 V HA 0.340 4.451 4.120 -0.015 0.000 0.307 283 V C -0.151 175.941 176.094 -0.003 0.000 1.051 283 V CA -0.948 61.348 62.300 -0.007 0.000 0.893 283 V CB 1.975 33.851 31.823 0.089 0.000 0.999 283 V HN 0.384 nan 8.190 nan 0.000 0.426 284 V N 5.349 125.251 119.914 -0.019 0.000 2.455 284 V HA 0.130 4.241 4.120 -0.015 0.000 0.273 284 V C 1.007 177.099 176.094 -0.004 0.000 1.045 284 V CA 0.462 62.752 62.300 -0.018 0.000 0.976 284 V CB 1.274 33.080 31.823 -0.028 0.000 0.993 284 V HN 0.855 nan 8.190 nan 0.000 0.475 285 V N 1.050 120.962 119.914 -0.005 0.000 3.523 285 V HA 0.170 4.282 4.120 -0.015 0.000 0.255 285 V C 0.737 176.815 176.094 -0.026 0.000 1.226 285 V CA 0.195 62.488 62.300 -0.011 0.000 1.092 285 V CB -0.125 31.697 31.823 -0.001 0.000 0.817 285 V HN 0.844 nan 8.190 nan 0.000 0.458 286 D N 1.064 121.451 120.400 -0.022 0.000 2.354 286 D HA 0.038 4.670 4.640 -0.015 0.000 0.238 286 D C 0.344 176.628 176.300 -0.027 0.000 1.250 286 D CA -0.229 53.756 54.000 -0.025 0.000 0.911 286 D CB 0.300 41.088 40.800 -0.020 0.000 1.163 286 D HN 0.049 nan 8.370 nan 0.000 0.456 287 K N 0.928 121.310 120.400 -0.029 0.000 3.100 287 K HA 0.093 4.404 4.320 -0.015 0.000 0.256 287 K C -0.093 176.502 176.600 -0.009 0.000 1.146 287 K CA -0.158 56.114 56.287 -0.025 0.000 1.233 287 K CB -0.365 32.115 32.500 -0.034 0.000 1.226 287 K HN 0.405 nan 8.250 nan 0.000 0.442 288 Q N -0.602 119.194 119.800 -0.006 0.000 2.162 288 Q HA 0.265 4.596 4.340 -0.015 0.000 0.197 288 Q C -1.511 174.487 176.000 -0.004 0.000 1.013 288 Q CA -2.195 53.603 55.803 -0.007 0.000 1.040 288 Q CB -0.365 28.364 28.738 -0.014 0.000 1.114 288 Q HN -0.111 nan 8.270 nan 0.000 0.547 289 P HA -0.083 nan 4.420 nan 0.000 0.221 289 P C 0.426 177.693 177.300 -0.054 0.000 1.150 289 P CA 1.115 64.195 63.100 -0.033 0.000 0.800 289 P CB 0.234 31.916 31.700 -0.029 0.000 0.787 290 N N -0.446 118.229 118.700 -0.042 0.000 2.320 290 N HA -0.025 4.707 4.740 -0.015 0.000 0.237 290 N C -0.017 175.474 175.510 -0.032 0.000 1.129 290 N CA -0.090 52.928 53.050 -0.054 0.000 0.854 290 N CB -0.635 37.822 38.487 -0.049 0.000 1.083 290 N HN 0.180 nan 8.380 nan 0.000 0.504 291 E N 0.342 120.545 120.200 0.004 0.000 2.366 291 E HA 0.282 4.623 4.350 -0.015 0.000 0.266 291 E C 0.625 177.284 176.600 0.098 0.000 1.015 291 E CA 0.745 57.172 56.400 0.046 0.000 0.906 291 E CB -0.061 29.686 29.700 0.077 0.000 0.979 291 E HN 0.436 nan 8.360 nan 0.000 0.443 292 G N 2.542 111.374 108.800 0.053 0.000 2.175 292 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.244 292 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.244 292 G C 0.239 175.141 174.900 0.003 0.000 0.982 292 G CA 0.002 45.142 45.100 0.066 0.000 0.641 292 G HN 0.881 nan 8.290 nan 0.000 0.527 293 A N 0.646 123.445 122.820 -0.035 0.000 2.371 293 A HA 0.688 4.999 4.320 -0.015 0.000 0.257 293 A C 0.873 178.404 177.584 -0.088 0.000 1.089 293 A CA 1.052 53.046 52.037 -0.072 0.000 0.794 293 A CB 0.273 19.226 19.000 -0.078 0.000 1.029 293 A HN 1.654 nan 8.150 nan 0.000 0.488 294 T N 0.062 114.540 114.554 -0.126 0.000 2.733 294 T HA 0.539 4.881 4.350 -0.015 0.000 0.294 294 T C -0.154 174.437 174.700 -0.183 0.000 0.956 294 T CA -0.254 61.723 62.100 -0.205 0.000 0.987 294 T CB 0.164 68.854 68.868 -0.297 0.000 0.920 294 T HN 1.477 nan 8.240 nan 0.000 0.470 295 V N 1.190 120.995 119.914 -0.181 0.000 2.680 295 V HA 0.663 4.774 4.120 -0.015 0.000 0.309 295 V C 0.234 176.214 176.094 -0.189 0.000 1.052 295 V CA -1.582 60.623 62.300 -0.159 0.000 0.908 295 V CB 1.572 33.317 31.823 -0.129 0.000 1.001 295 V HN 0.999 nan 8.190 nan 0.000 0.431 296 R N 1.723 122.124 120.500 -0.165 0.000 2.590 296 R HA 0.489 4.820 4.340 -0.015 0.000 0.274 296 R C -0.078 176.102 176.300 -0.200 0.000 1.061 296 R CA 0.466 56.463 56.100 -0.172 0.000 1.081 296 R CB 0.768 30.991 30.300 -0.129 0.000 0.984 296 R HN 1.065 nan 8.270 nan 0.000 0.448 297 T N 0.666 115.064 114.554 -0.260 0.000 2.900 297 T HA 0.140 4.482 4.350 -0.015 0.000 0.295 297 T C 0.080 174.651 174.700 -0.214 0.000 1.044 297 T CA -0.867 61.058 62.100 -0.293 0.000 0.995 297 T CB 1.226 69.783 68.868 -0.518 0.000 1.072 297 T HN 0.763 nan 8.240 nan 0.000 0.473 298 D N 2.296 122.606 120.400 -0.149 0.000 2.369 298 D HA 0.199 4.830 4.640 -0.015 0.000 0.211 298 D C 0.897 177.167 176.300 -0.051 0.000 1.077 298 D CA -0.269 53.681 54.000 -0.084 0.000 0.842 298 D CB -0.245 40.518 40.800 -0.062 0.000 0.947 298 D HN 0.667 nan 8.370 nan 0.000 0.509 299 A N 0.785 123.563 122.820 -0.070 0.000 2.587 299 A HA 0.342 4.654 4.320 -0.015 0.000 0.235 299 A C 0.780 178.402 177.584 0.063 0.000 1.044 299 A CA 0.633 52.672 52.037 0.003 0.000 0.754 299 A CB -0.511 18.506 19.000 0.027 0.000 0.968 299 A HN 0.483 nan 8.150 nan 0.000 0.509 300 E N 2.330 122.562 120.200 0.054 0.000 2.384 300 E HA 0.295 4.636 4.350 -0.015 0.000 0.266 300 E C 0.686 177.333 176.600 0.078 0.000 1.012 300 E CA 0.092 56.524 56.400 0.053 0.000 0.901 300 E CB -0.214 29.506 29.700 0.033 0.000 0.967 300 E HN 0.862 nan 8.360 nan 0.000 0.435 301 N N -0.423 118.317 118.700 0.067 0.000 2.714 301 N HA -0.195 4.536 4.740 -0.015 0.000 0.250 301 N C -0.668 174.886 175.510 0.073 0.000 1.117 301 N CA 1.109 54.192 53.050 0.055 0.000 0.719 301 N CB -1.589 36.917 38.487 0.032 0.000 1.081 301 N HN 0.750 nan 8.380 nan 0.000 0.557 302 Y N 2.376 122.674 120.300 -0.003 0.000 2.359 302 Y HA 0.271 4.815 4.550 -0.010 0.000 0.330 302 Y C -1.565 174.335 175.900 0.001 0.000 1.143 302 Y CA -1.373 56.727 58.100 0.001 0.000 1.318 302 Y CB 0.670 39.126 38.460 -0.008 0.000 1.234 302 Y HN 0.049 nan 8.280 nan 0.000 0.522 303 P HA 0.081 nan 4.420 nan 0.000 0.268 303 P C -1.034 176.251 177.300 -0.026 0.000 1.205 303 P CA 0.127 63.111 63.100 -0.194 0.000 0.771 303 P CB 1.034 32.582 31.700 -0.253 0.000 0.858 304 L N 1.971 123.183 121.223 -0.018 0.000 2.375 304 L HA 0.399 4.730 4.340 -0.015 0.000 0.271 304 L C 0.879 177.692 176.870 -0.096 0.000 1.107 304 L CA -0.120 54.665 54.840 -0.092 0.000 0.806 304 L CB 0.854 42.765 42.059 -0.245 0.000 1.146 304 L HN 0.350 nan 8.230 nan 0.000 0.447 305 T N 1.734 116.201 114.554 -0.144 0.000 2.824 305 T HA 0.469 4.811 4.350 -0.015 0.000 0.282 305 T C -0.632 173.931 174.700 -0.229 0.000 0.993 305 T CA -0.337 61.758 62.100 -0.008 0.000 0.967 305 T CB 0.776 69.758 68.868 0.190 0.000 0.960 305 T HN 0.083 nan 8.240 nan 0.000 0.441 306 F N 2.686 122.653 119.950 0.029 0.000 2.368 306 F HA 0.362 4.882 4.527 -0.012 0.000 0.362 306 F C 0.458 176.198 175.800 -0.100 0.000 1.137 306 F CA -0.796 57.187 58.000 -0.029 0.000 1.161 306 F CB 0.370 39.356 39.000 -0.024 0.000 1.265 306 F HN 0.176 nan 8.300 nan 0.000 0.530 307 V N 3.998 123.884 119.914 -0.046 0.000 2.530 307 V HA 0.482 4.594 4.120 -0.015 0.000 0.282 307 V C 0.634 176.602 176.094 -0.211 0.000 1.048 307 V CA -0.959 61.263 62.300 -0.130 0.000 0.997 307 V CB 0.773 32.524 31.823 -0.119 0.000 0.987 307 V HN 0.827 nan 8.190 nan 0.000 0.477 308 A N 6.423 128.980 122.820 -0.439 0.000 2.407 308 A HA 0.708 5.019 4.320 -0.015 0.000 0.248 308 A C 0.340 177.747 177.584 -0.295 0.000 1.082 308 A CA -0.315 51.388 52.037 -0.557 0.000 0.785 308 A CB 0.304 18.466 19.000 -1.396 0.000 1.020 308 A HN 1.032 nan 8.150 nan 0.000 0.489 309 R N 0.299 120.697 120.500 -0.169 0.000 2.740 309 R HA 0.532 4.863 4.340 -0.015 0.000 0.273 309 R C -0.721 175.569 176.300 -0.018 0.000 0.998 309 R CA -0.557 55.497 56.100 -0.076 0.000 0.900 309 R CB 0.526 30.796 30.300 -0.050 0.000 1.223 309 R HN 0.734 nan 8.270 nan 0.000 0.466 310 N N 1.185 119.886 118.700 0.002 0.000 2.678 310 N HA -0.155 4.576 4.740 -0.015 0.000 0.268 310 N C -2.236 173.311 175.510 0.062 0.000 1.010 310 N CA 0.308 53.375 53.050 0.029 0.000 0.784 310 N CB -0.792 37.708 38.487 0.022 0.000 0.905 310 N HN 0.595 nan 8.380 nan 0.000 0.552 311 P HA -0.030 nan 4.420 nan 0.000 0.269 311 P C -0.239 177.152 177.300 0.151 0.000 1.209 311 P CA 0.413 63.609 63.100 0.160 0.000 0.776 311 P CB 0.689 32.511 31.700 0.202 0.000 0.876 312 E N 1.957 122.272 120.200 0.191 0.000 1.881 312 E HA 0.122 4.463 4.350 -0.015 0.000 0.264 312 E C 1.374 178.144 176.600 0.284 0.000 1.243 312 E CA -0.058 56.463 56.400 0.201 0.000 0.965 312 E CB 0.206 30.011 29.700 0.175 0.000 1.055 312 E HN 0.423 nan 8.360 nan 0.000 0.412 313 A N 3.438 126.380 122.820 0.203 0.000 1.851 313 A HA -0.267 4.044 4.320 -0.015 0.000 0.216 313 A C 2.072 179.790 177.584 0.223 0.000 1.195 313 A CA 1.722 53.885 52.037 0.210 0.000 0.622 313 A CB -0.217 18.853 19.000 0.117 0.000 0.831 313 A HN 0.439 nan 8.150 nan 0.000 0.444 314 E N -0.781 119.517 120.200 0.164 0.000 2.077 314 E HA -0.176 4.165 4.350 -0.015 0.000 0.193 314 E C 1.671 178.367 176.600 0.160 0.000 0.989 314 E CA 1.451 57.924 56.400 0.121 0.000 0.800 314 E CB -0.545 29.217 29.700 0.104 0.000 0.746 314 E HN 0.541 nan 8.360 nan 0.000 0.452 315 F N 0.036 120.033 119.950 0.077 0.000 2.126 315 F HA -0.168 4.350 4.527 -0.015 0.000 0.299 315 F C 2.016 177.872 175.800 0.094 0.000 1.096 315 F CA 1.719 59.764 58.000 0.074 0.000 1.255 315 F CB -0.594 38.461 39.000 0.091 0.000 0.997 315 F HN 0.191 nan 8.300 nan 0.000 0.479 316 F N 0.706 120.713 119.950 0.096 0.000 2.113 316 F HA -0.149 4.370 4.527 -0.014 0.000 0.297 316 F C 1.867 177.636 175.800 -0.051 0.000 1.103 316 F CA 1.743 59.740 58.000 -0.005 0.000 1.248 316 F CB -0.801 38.251 39.000 0.087 0.000 0.999 316 F HN -0.039 nan 8.300 nan 0.000 0.475 317 L N 0.161 121.178 121.223 -0.343 0.000 2.083 317 L HA -0.220 4.112 4.340 -0.015 0.000 0.209 317 L C 2.106 178.841 176.870 -0.224 0.000 1.083 317 L CA 1.490 56.051 54.840 -0.465 0.000 0.752 317 L CB -0.884 40.922 42.059 -0.421 0.000 0.899 317 L HN 0.147 nan 8.230 nan 0.000 0.433 318 D N -0.419 119.869 120.400 -0.187 0.000 2.149 318 D HA -0.185 4.446 4.640 -0.015 0.000 0.201 318 D C 2.150 178.294 176.300 -0.260 0.000 0.972 318 D CA 1.028 54.928 54.000 -0.167 0.000 0.835 318 D CB -0.059 40.664 40.800 -0.129 0.000 0.966 318 D HN 0.312 nan 8.370 nan 0.000 0.476 319 M N 0.368 119.736 119.600 -0.386 0.000 2.086 319 M HA -0.167 4.304 4.480 -0.015 0.000 0.261 319 M C 2.043 178.169 176.300 -0.290 0.000 1.067 319 M CA 1.154 56.225 55.300 -0.381 0.000 1.116 319 M CB 0.012 32.341 32.600 -0.452 0.000 1.348 319 M HN 0.013 nan 8.290 nan 0.000 0.407 320 L N 0.775 121.790 121.223 -0.347 0.000 2.046 320 L HA -0.176 4.155 4.340 -0.015 0.000 0.208 320 L C 2.129 178.940 176.870 -0.098 0.000 1.077 320 L CA 1.546 56.246 54.840 -0.235 0.000 0.747 320 L CB -0.929 40.939 42.059 -0.317 0.000 0.896 320 L HN 0.341 nan 8.230 nan 0.000 0.432 321 L N 0.019 121.163 121.223 -0.131 0.000 2.017 321 L HA -0.217 4.114 4.340 -0.015 0.000 0.208 321 L C 2.798 179.528 176.870 -0.233 0.000 1.073 321 L CA 2.137 56.826 54.840 -0.251 0.000 0.745 321 L CB -1.051 40.829 42.059 -0.298 0.000 0.894 321 L HN 0.479 nan 8.230 nan 0.000 0.432 322 R N -0.863 119.507 120.500 -0.217 0.000 2.075 322 R HA -0.123 4.208 4.340 -0.015 0.000 0.232 322 R C 2.243 178.410 176.300 -0.222 0.000 1.126 322 R CA 1.746 57.712 56.100 -0.223 0.000 0.963 322 R CB -0.059 30.125 30.300 -0.192 0.000 0.858 322 R HN 0.211 nan 8.270 nan 0.000 0.435 323 S N 0.539 116.129 115.700 -0.182 0.000 2.399 323 S HA -0.090 4.371 4.470 -0.015 0.000 0.231 323 S C 1.790 176.299 174.600 -0.151 0.000 1.022 323 S CA 1.111 59.220 58.200 -0.153 0.000 0.983 323 S CB -0.118 63.005 63.200 -0.128 0.000 0.803 323 S HN 0.576 nan 8.310 nan 0.000 0.480 324 A N 1.027 123.768 122.820 -0.132 0.000 2.239 324 A HA 0.053 4.364 4.320 -0.015 0.000 0.209 324 A C 1.672 179.116 177.584 -0.233 0.000 1.171 324 A CA 0.495 52.477 52.037 -0.091 0.000 0.768 324 A CB -0.208 18.855 19.000 0.106 0.000 0.790 324 A HN 0.372 nan 8.150 nan 0.000 0.478 325 R N -0.968 119.263 120.500 -0.447 0.000 2.507 325 R HA 0.295 4.626 4.340 -0.015 0.000 0.298 325 R C 1.555 177.527 176.300 -0.547 0.000 0.999 325 R CA 0.526 56.006 56.100 -1.034 0.000 1.082 325 R CB 0.159 29.716 30.300 -1.238 0.000 1.246 325 R HN 0.402 nan 8.270 nan 0.000 0.553 326 A N 0.795 123.482 122.820 -0.222 0.000 2.014 326 A HA -0.035 4.276 4.320 -0.015 0.000 0.218 326 A C 1.098 178.700 177.584 0.030 0.000 1.163 326 A CA 0.993 52.981 52.037 -0.082 0.000 0.652 326 A CB -0.241 18.721 19.000 -0.062 0.000 0.808 326 A HN 0.583 nan 8.150 nan 0.000 0.449 327 C N 0.000 119.363 119.300 0.105 0.000 2.653 327 C HA 0.000 4.451 4.460 -0.015 0.000 0.325 327 C CA 0.000 59.135 59.018 0.195 0.000 1.963 327 C CB 0.000 27.786 27.740 0.077 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568