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 1sqv_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 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 H N 1.794 120.866 119.070 0.004 0.000 2.518 2 H HA 0.015 4.571 4.556 -0.000 0.000 0.289 2 H C 1.586 176.918 175.328 0.006 0.000 1.051 2 H CA 1.945 57.996 56.048 0.005 0.000 1.280 2 H CB -1.116 28.649 29.762 0.004 0.000 1.380 2 H HN 0.529 nan 8.280 nan 0.000 0.566 3 T N -1.449 112.777 114.554 -0.547 0.000 3.113 3 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 3 T C 1.067 175.676 174.700 -0.151 0.000 1.143 3 T CA 0.816 62.697 62.100 -0.364 0.000 1.090 3 T CB -0.067 68.621 68.868 -0.300 0.000 0.922 3 T HN 0.245 nan 8.240 nan 0.000 0.521 4 D N 1.212 121.558 120.400 -0.091 0.000 2.277 4 D HA 0.123 4.763 4.640 -0.000 0.000 0.208 4 D C 0.635 176.918 176.300 -0.027 0.000 0.962 4 D CA 0.168 54.142 54.000 -0.043 0.000 0.865 4 D CB -0.266 40.523 40.800 -0.019 0.000 0.939 4 D HN 0.444 nan 8.370 nan 0.000 0.510 5 I N 1.848 122.404 120.570 -0.024 0.000 2.664 5 I HA -0.098 4.072 4.170 -0.000 0.000 0.284 5 I C 0.860 176.975 176.117 -0.004 0.000 1.154 5 I CA 0.687 61.986 61.300 -0.001 0.000 1.402 5 I CB 0.233 38.247 38.000 0.023 0.000 1.395 5 I HN -0.365 nan 8.210 nan 0.000 0.545 6 K N 5.057 125.461 120.400 0.006 0.000 2.138 6 K HA 0.476 4.796 4.320 -0.000 0.000 0.263 6 K C -0.813 175.809 176.600 0.036 0.000 0.965 6 K CA -0.915 55.383 56.287 0.018 0.000 0.868 6 K CB 1.805 34.314 32.500 0.015 0.000 1.083 6 K HN 0.239 nan 8.250 nan 0.000 0.443 7 V N 5.396 125.344 119.914 0.057 0.000 2.493 7 V HA -0.000 4.119 4.120 -0.000 0.000 0.292 7 V C -1.705 174.450 176.094 0.102 0.000 1.016 7 V CA -1.224 61.136 62.300 0.101 0.000 1.097 7 V CB -0.507 31.397 31.823 0.135 0.000 0.947 7 V HN 0.754 nan 8.190 nan 0.000 0.479 8 P HA -0.050 nan 4.420 nan 0.000 0.266 8 P C -0.365 176.942 177.300 0.012 0.000 1.180 8 P CA 0.117 63.204 63.100 -0.021 0.000 0.765 8 P CB 0.365 31.974 31.700 -0.152 0.000 0.806 9 D N 0.279 120.666 120.400 -0.021 0.000 2.382 9 D HA 0.095 4.735 4.640 -0.000 0.000 0.245 9 D C -0.373 175.914 176.300 -0.022 0.000 1.120 9 D CA 0.051 54.075 54.000 0.040 0.000 0.890 9 D CB 0.164 40.983 40.800 0.031 0.000 1.201 9 D HN 0.195 nan 8.370 nan 0.000 0.433 10 F N 1.179 121.175 119.950 0.078 0.000 2.856 10 F HA 0.163 4.690 4.527 -0.000 0.000 0.338 10 F C 2.146 178.034 175.800 0.146 0.000 1.100 10 F CA -0.213 57.863 58.000 0.127 0.000 1.150 10 F CB 0.316 39.354 39.000 0.063 0.000 1.101 10 F HN 0.353 nan 8.300 nan 0.000 0.548 11 S N -0.236 115.602 115.700 0.230 0.000 2.420 11 S HA -0.262 4.208 4.470 -0.000 0.000 0.237 11 S C 1.576 176.231 174.600 0.092 0.000 1.023 11 S CA 1.784 60.064 58.200 0.134 0.000 0.991 11 S CB -0.308 62.934 63.200 0.070 0.000 0.792 11 S HN 0.397 nan 8.310 nan 0.000 0.488 12 D N -0.639 119.804 120.400 0.071 0.000 2.312 12 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 12 D C 0.937 177.076 176.300 -0.268 0.000 0.964 12 D CA 0.864 54.790 54.000 -0.123 0.000 0.877 12 D CB 0.082 40.756 40.800 -0.210 0.000 0.924 12 D HN 0.532 nan 8.370 nan 0.000 0.515 13 Y N -0.823 119.529 120.300 0.085 0.000 2.452 13 Y HA 0.350 4.900 4.550 -0.000 0.000 0.262 13 Y C 0.557 176.508 175.900 0.086 0.000 1.089 13 Y CA -0.470 57.693 58.100 0.104 0.000 1.262 13 Y CB 0.291 38.867 38.460 0.194 0.000 1.236 13 Y HN -0.369 nan 8.280 nan 0.000 0.512 14 R N 2.273 122.914 120.500 0.234 0.000 2.484 14 R HA 0.085 4.425 4.340 -0.000 0.000 0.293 14 R C 0.186 176.516 176.300 0.049 0.000 1.023 14 R CA -0.101 56.072 56.100 0.122 0.000 1.037 14 R CB 0.323 30.686 30.300 0.105 0.000 0.951 14 R HN 0.164 nan 8.270 nan 0.000 0.418 15 R N 3.878 124.387 120.500 0.014 0.000 2.644 15 R HA -0.130 4.210 4.340 -0.000 0.000 0.265 15 R C -1.455 174.825 176.300 -0.033 0.000 0.985 15 R CA -0.634 55.447 56.100 -0.032 0.000 1.097 15 R CB 0.058 30.325 30.300 -0.056 0.000 0.931 15 R HN 0.462 nan 8.270 nan 0.000 0.419 16 P HA -0.127 nan 4.420 nan 0.000 0.220 16 P C 0.019 177.299 177.300 -0.033 0.000 1.148 16 P CA 1.239 64.314 63.100 -0.042 0.000 0.803 16 P CB 0.304 31.970 31.700 -0.056 0.000 0.782 17 E N -1.356 118.820 120.200 -0.040 0.000 2.442 17 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 17 E C 0.252 176.839 176.600 -0.022 0.000 1.030 17 E CA 0.334 56.715 56.400 -0.031 0.000 0.869 17 E CB -0.117 29.562 29.700 -0.036 0.000 0.857 17 E HN 0.026 nan 8.360 nan 0.000 0.505 18 V N 1.794 121.696 119.914 -0.021 0.000 2.180 18 V HA 0.251 4.371 4.120 -0.000 0.000 0.265 18 V C 0.298 176.393 176.094 0.000 0.000 1.214 18 V CA 0.157 62.449 62.300 -0.014 0.000 1.130 18 V CB 0.128 31.938 31.823 -0.022 0.000 1.266 18 V HN 0.218 nan 8.190 nan 0.000 0.473 19 L N -0.210 121.015 121.223 0.002 0.000 2.753 19 L HA 0.419 4.759 4.340 -0.000 0.000 0.238 19 L C 0.635 177.512 176.870 0.011 0.000 1.028 19 L CA 0.162 55.009 54.840 0.012 0.000 0.966 19 L CB 0.679 42.742 42.059 0.007 0.000 1.681 19 L HN 0.393 nan 8.230 nan 0.000 0.511 20 D N 0.198 120.601 120.400 0.004 0.000 2.363 20 D HA 0.024 4.664 4.640 -0.000 0.000 0.263 20 D C 1.126 177.430 176.300 0.005 0.000 1.258 20 D CA 0.430 54.432 54.000 0.004 0.000 0.907 20 D CB 1.552 42.352 40.800 -0.000 0.000 1.107 20 D HN -0.019 nan 8.370 nan 0.000 0.495 21 S N 1.653 117.358 115.700 0.009 0.000 2.419 21 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 21 S C 1.946 176.549 174.600 0.005 0.000 1.019 21 S CA 1.638 59.843 58.200 0.009 0.000 0.982 21 S CB -0.060 63.148 63.200 0.012 0.000 0.789 21 S HN 0.766 nan 8.310 nan 0.000 0.490 22 T N -1.375 113.181 114.554 0.003 0.000 3.067 22 T HA 0.195 4.545 4.350 -0.000 0.000 0.257 22 T C 0.564 175.264 174.700 0.000 0.000 1.105 22 T CA 0.260 62.361 62.100 0.002 0.000 1.104 22 T CB -0.059 68.810 68.868 0.001 0.000 0.925 22 T HN -0.020 nan 8.240 nan 0.000 0.498 23 K N 2.785 123.185 120.400 -0.001 0.000 2.285 23 K HA 0.422 4.742 4.320 -0.000 0.000 0.286 23 K C 0.143 176.741 176.600 -0.003 0.000 1.072 23 K CA -0.128 56.158 56.287 -0.002 0.000 0.913 23 K CB 0.957 33.455 32.500 -0.004 0.000 1.067 23 K HN 0.229 nan 8.250 nan 0.000 0.479 24 S N 2.251 117.949 115.700 -0.003 0.000 2.599 24 S HA -0.086 4.384 4.470 -0.000 0.000 0.303 24 S C 0.640 175.236 174.600 -0.006 0.000 1.267 24 S CA 0.171 58.368 58.200 -0.004 0.000 1.055 24 S CB 0.231 63.430 63.200 -0.002 0.000 0.790 24 S HN 0.677 nan 8.310 nan 0.000 0.500 25 S N 4.899 120.594 115.700 -0.008 0.000 2.548 25 S HA 0.118 4.587 4.470 -0.000 0.000 0.215 25 S C 1.584 176.179 174.600 -0.008 0.000 0.976 25 S CA -0.354 57.839 58.200 -0.012 0.000 0.908 25 S CB 0.055 63.245 63.200 -0.017 0.000 0.781 25 S HN 0.694 nan 8.310 nan 0.000 0.519 26 K N 2.000 122.397 120.400 -0.004 0.000 2.097 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 26 K C 2.037 178.638 176.600 0.002 0.000 1.049 26 K CA 1.320 57.607 56.287 -0.000 0.000 0.933 26 K CB -0.241 32.260 32.500 0.001 0.000 0.717 26 K HN 0.656 nan 8.250 nan 0.000 0.442 27 E N 0.998 121.198 120.200 0.000 0.000 2.031 27 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 27 E C 1.961 178.561 176.600 0.001 0.000 0.994 27 E CA 1.725 58.126 56.400 0.001 0.000 0.800 27 E CB -0.533 29.167 29.700 -0.000 0.000 0.752 27 E HN 0.284 nan 8.360 nan 0.000 0.447 28 S N 1.314 117.011 115.700 -0.005 0.000 2.481 28 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 28 S C 2.170 176.766 174.600 -0.006 0.000 0.996 28 S CA 1.058 59.253 58.200 -0.009 0.000 0.942 28 S CB -0.119 63.070 63.200 -0.019 0.000 0.768 28 S HN 0.326 nan 8.310 nan 0.000 0.520 29 S N 2.202 117.901 115.700 -0.002 0.000 2.370 29 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 29 S C 1.869 176.478 174.600 0.015 0.000 1.033 29 S CA 1.459 59.660 58.200 0.001 0.000 1.011 29 S CB -0.580 62.623 63.200 0.005 0.000 0.852 29 S HN 0.699 nan 8.310 nan 0.000 0.457 30 E N 1.130 121.345 120.200 0.024 0.000 2.047 30 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 30 E C 2.590 179.220 176.600 0.049 0.000 0.987 30 E CA 1.033 57.458 56.400 0.041 0.000 0.799 30 E CB -0.510 29.212 29.700 0.037 0.000 0.752 30 E HN 0.696 nan 8.360 nan 0.000 0.449 31 A N 1.647 124.489 122.820 0.037 0.000 1.940 31 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 31 A C 2.138 179.757 177.584 0.059 0.000 1.176 31 A CA 1.548 53.613 52.037 0.047 0.000 0.631 31 A CB -0.397 18.617 19.000 0.023 0.000 0.814 31 A HN 0.071 nan 8.150 nan 0.000 0.446 32 R N -0.711 119.802 120.500 0.022 0.000 2.075 32 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 32 R C 2.212 178.506 176.300 -0.009 0.000 1.114 32 R CA 1.365 57.468 56.100 0.005 0.000 0.972 32 R CB -0.172 30.109 30.300 -0.032 0.000 0.869 32 R HN 0.463 nan 8.270 nan 0.000 0.437 33 K N -0.321 120.051 120.400 -0.047 0.000 2.097 33 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 33 K C 2.075 178.652 176.600 -0.037 0.000 1.050 33 K CA 1.255 57.446 56.287 -0.161 0.000 0.938 33 K CB -0.190 32.307 32.500 -0.005 0.000 0.718 33 K HN 0.276 nan 8.250 nan 0.000 0.442 34 G N 1.137 109.988 108.800 0.086 0.000 2.459 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 34 G C 1.340 176.313 174.900 0.121 0.000 1.183 34 G CA 0.740 45.917 45.100 0.127 0.000 0.776 34 G HN 0.264 nan 8.290 nan 0.000 0.552 35 F N 1.788 121.729 119.950 -0.016 0.000 2.046 35 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 35 F C 2.976 178.756 175.800 -0.035 0.000 1.123 35 F CA 2.163 60.150 58.000 -0.021 0.000 1.199 35 F CB -0.315 38.667 39.000 -0.031 0.000 0.972 35 F HN 0.157 nan 8.300 nan 0.000 0.474 36 S N -1.090 114.629 115.700 0.031 0.000 2.406 36 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 36 S C 1.728 176.254 174.600 -0.123 0.000 1.020 36 S CA 0.930 59.068 58.200 -0.103 0.000 0.965 36 S CB -0.486 62.650 63.200 -0.107 0.000 0.798 36 S HN 0.438 nan 8.310 nan 0.000 0.488 37 Y N 0.943 121.230 120.300 -0.022 0.000 2.314 37 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 37 Y C 2.021 177.880 175.900 -0.068 0.000 1.129 37 Y CA -0.140 57.939 58.100 -0.034 0.000 1.201 37 Y CB -0.803 37.650 38.460 -0.011 0.000 0.999 37 Y HN 0.199 nan 8.280 nan 0.000 0.541 38 L N -0.764 120.484 121.223 0.041 0.000 2.141 38 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 38 L C 2.054 178.844 176.870 -0.133 0.000 1.094 38 L CA 1.204 56.010 54.840 -0.056 0.000 0.763 38 L CB -0.640 41.364 42.059 -0.091 0.000 0.908 38 L HN 0.006 nan 8.230 nan 0.000 0.437 39 V N -0.430 119.353 119.914 -0.219 0.000 2.358 39 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 39 V C 2.692 178.735 176.094 -0.084 0.000 1.047 39 V CA 2.102 64.274 62.300 -0.213 0.000 1.035 39 V CB -1.217 30.427 31.823 -0.298 0.000 0.658 39 V HN 0.763 nan 8.190 nan 0.000 0.452 40 T N -1.488 113.054 114.554 -0.020 0.000 2.951 40 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 40 T C 1.886 176.593 174.700 0.011 0.000 1.073 40 T CA 1.256 63.368 62.100 0.020 0.000 1.134 40 T CB -0.225 68.690 68.868 0.079 0.000 0.884 40 T HN 0.416 nan 8.240 nan 0.000 0.479 41 A N 1.962 124.787 122.820 0.008 0.000 1.877 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 41 A C 2.641 180.217 177.584 -0.013 0.000 1.186 41 A CA 2.160 54.195 52.037 -0.003 0.000 0.620 41 A CB -1.485 17.514 19.000 -0.002 0.000 0.822 41 A HN 0.573 nan 8.150 nan 0.000 0.443 42 T N 0.262 114.798 114.554 -0.029 0.000 2.821 42 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 42 T C 1.978 176.663 174.700 -0.024 0.000 1.046 42 T CA 1.854 63.934 62.100 -0.034 0.000 1.139 42 T CB -0.698 68.136 68.868 -0.056 0.000 0.871 42 T HN 0.651 nan 8.240 nan 0.000 0.454 43 T N 2.270 116.811 114.554 -0.022 0.000 2.674 43 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 43 T C 2.309 177.011 174.700 0.003 0.000 1.039 43 T CA 1.803 63.897 62.100 -0.010 0.000 1.150 43 T CB -1.129 67.734 68.868 -0.008 0.000 0.864 43 T HN 0.434 nan 8.240 nan 0.000 0.427 44 T N 2.280 116.836 114.554 0.004 0.000 2.665 44 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 44 T C 2.192 176.903 174.700 0.019 0.000 1.035 44 T CA 1.161 63.266 62.100 0.009 0.000 1.151 44 T CB -0.933 67.937 68.868 0.003 0.000 0.862 44 T HN 0.159 nan 8.240 nan 0.000 0.438 45 V N 1.576 121.499 119.914 0.015 0.000 2.324 45 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 45 V C 2.858 178.982 176.094 0.049 0.000 1.060 45 V CA 2.119 64.434 62.300 0.025 0.000 1.042 45 V CB -1.379 30.448 31.823 0.007 0.000 0.650 45 V HN 0.663 nan 8.190 nan 0.000 0.450 46 G N -0.577 108.241 108.800 0.029 0.000 2.404 46 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 46 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 46 G C 1.644 176.601 174.900 0.096 0.000 1.174 46 G CA 1.113 46.237 45.100 0.039 0.000 0.780 46 G HN 0.398 nan 8.290 nan 0.000 0.537 47 V N 1.760 121.711 119.914 0.062 0.000 2.343 47 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 47 V C 3.324 179.456 176.094 0.063 0.000 1.051 47 V CA 1.919 64.253 62.300 0.057 0.000 1.036 47 V CB -1.007 30.832 31.823 0.027 0.000 0.654 47 V HN 0.463 nan 8.190 nan 0.000 0.451 48 A N -0.542 122.315 122.820 0.062 0.000 1.908 48 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 48 A C 2.183 179.803 177.584 0.059 0.000 1.181 48 A CA 2.219 54.284 52.037 0.047 0.000 0.627 48 A CB -0.791 18.234 19.000 0.042 0.000 0.818 48 A HN 0.672 nan 8.150 nan 0.000 0.445 49 Y N 0.538 120.834 120.300 -0.006 0.000 2.145 49 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 49 Y C 2.598 178.499 175.900 0.001 0.000 1.145 49 Y CA 1.463 59.561 58.100 -0.002 0.000 1.148 49 Y CB -0.556 37.902 38.460 -0.002 0.000 0.981 49 Y HN 0.286 nan 8.280 nan 0.000 0.507 50 A N 0.393 123.303 122.820 0.150 0.000 1.930 50 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 50 A C 2.352 179.921 177.584 -0.025 0.000 1.175 50 A CA 1.650 53.725 52.037 0.064 0.000 0.627 50 A CB -1.364 17.711 19.000 0.126 0.000 0.815 50 A HN 0.619 nan 8.150 nan 0.000 0.443 51 A N 0.066 122.874 122.820 -0.019 0.000 1.930 51 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 51 A C 2.025 179.575 177.584 -0.057 0.000 1.176 51 A CA 1.914 53.930 52.037 -0.035 0.000 0.632 51 A CB -0.410 18.575 19.000 -0.025 0.000 0.819 51 A HN 0.536 nan 8.150 nan 0.000 0.445 52 K N 0.452 120.806 120.400 -0.078 0.000 2.034 52 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 52 K C 1.699 178.240 176.600 -0.098 0.000 1.051 52 K CA 2.349 58.579 56.287 -0.094 0.000 0.931 52 K CB -0.443 31.980 32.500 -0.128 0.000 0.715 52 K HN 0.535 nan 8.250 nan 0.000 0.446 53 N N -0.445 118.165 118.700 -0.149 0.000 2.058 53 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 53 N C 1.648 177.148 175.510 -0.017 0.000 1.037 53 N CA 1.984 54.959 53.050 -0.124 0.000 0.848 53 N CB -0.113 38.253 38.487 -0.202 0.000 1.021 53 N HN 0.055 nan 8.380 nan 0.000 0.422 54 V N 0.146 120.070 119.914 0.017 0.000 2.282 54 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 54 V C 2.188 178.375 176.094 0.155 0.000 1.057 54 V CA 1.510 63.878 62.300 0.115 0.000 1.032 54 V CB -1.030 30.815 31.823 0.037 0.000 0.645 54 V HN 0.136 nan 8.190 nan 0.000 0.447 55 V N 0.641 120.570 119.914 0.026 0.000 2.261 55 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 55 V C 2.703 178.843 176.094 0.077 0.000 1.047 55 V CA 2.505 64.817 62.300 0.020 0.000 1.015 55 V CB -0.843 30.962 31.823 -0.030 0.000 0.642 55 V HN 0.611 nan 8.190 nan 0.000 0.446 56 S N -0.552 115.169 115.700 0.036 0.000 2.359 56 S HA -0.335 4.135 4.470 -0.000 0.000 0.224 56 S C 1.964 176.592 174.600 0.047 0.000 1.035 56 S CA 1.918 60.132 58.200 0.023 0.000 1.018 56 S CB -0.419 62.771 63.200 -0.017 0.000 0.876 56 S HN 0.663 nan 8.310 nan 0.000 0.448 57 Q N -0.103 119.740 119.800 0.072 0.000 2.050 57 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 57 Q C 1.904 177.918 176.000 0.023 0.000 0.980 57 Q CA 1.518 57.347 55.803 0.044 0.000 0.840 57 Q CB -0.344 28.424 28.738 0.050 0.000 0.898 57 Q HN 0.468 nan 8.270 nan 0.000 0.424 58 F N -0.283 119.650 119.950 -0.028 0.000 2.161 58 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 58 F C 2.222 178.008 175.800 -0.024 0.000 1.089 58 F CA 0.840 58.826 58.000 -0.024 0.000 1.282 58 F CB -0.525 38.462 39.000 -0.022 0.000 1.010 58 F HN -0.098 nan 8.300 nan 0.000 0.485 59 V N -1.119 118.880 119.914 0.142 0.000 2.295 59 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 59 V C 2.298 178.402 176.094 0.016 0.000 1.049 59 V CA 2.220 64.558 62.300 0.063 0.000 1.024 59 V CB -0.846 31.003 31.823 0.043 0.000 0.648 59 V HN 0.266 nan 8.190 nan 0.000 0.447 60 S N 0.376 116.076 115.700 -0.000 0.000 2.442 60 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 60 S C 2.177 176.751 174.600 -0.043 0.000 1.007 60 S CA 1.404 59.590 58.200 -0.024 0.000 0.965 60 S CB -0.356 62.828 63.200 -0.028 0.000 0.773 60 S HN 0.825 nan 8.310 nan 0.000 0.504 61 S N 1.567 117.228 115.700 -0.065 0.000 2.419 61 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 61 S C 1.629 176.191 174.600 -0.062 0.000 1.019 61 S CA 0.989 59.133 58.200 -0.093 0.000 0.982 61 S CB -0.443 62.656 63.200 -0.168 0.000 0.789 61 S HN 0.500 nan 8.310 nan 0.000 0.490 62 M N 1.008 120.585 119.600 -0.038 0.000 2.541 62 M HA 0.149 4.629 4.480 -0.000 0.000 0.252 62 M C 1.926 178.208 176.300 -0.029 0.000 1.125 62 M CA 0.345 55.628 55.300 -0.028 0.000 1.091 62 M CB 0.023 32.617 32.600 -0.011 0.000 1.420 62 M HN 0.343 nan 8.290 nan 0.000 0.486 63 S N 0.895 116.576 115.700 -0.032 0.000 2.297 63 S HA 0.448 4.918 4.470 -0.000 0.000 0.200 63 S C 0.703 175.281 174.600 -0.037 0.000 1.011 63 S CA 0.257 58.438 58.200 -0.033 0.000 0.938 63 S CB -0.273 62.909 63.200 -0.030 0.000 0.924 63 S HN 0.559 nan 8.310 nan 0.000 0.504 64 A N 0.786 123.583 122.820 -0.039 0.000 2.435 64 A HA 0.266 4.586 4.320 -0.000 0.000 0.686 64 A C 0.722 178.282 177.584 -0.040 0.000 0.138 64 A CA 0.545 52.557 52.037 -0.041 0.000 0.025 64 A CB -1.448 17.524 19.000 -0.046 0.000 3.974 64 A HN 2.005 nan 8.150 nan 0.000 0.548 65 S N -0.588 115.089 115.700 -0.039 0.000 4.158 65 S HA 0.373 4.843 4.470 -0.000 0.000 0.628 65 S C 1.460 176.040 174.600 -0.034 0.000 1.765 65 S CA 0.913 59.090 58.200 -0.037 0.000 3.751 65 S CB -1.521 61.656 63.200 -0.039 0.000 0.259 65 S HN 2.628 nan 8.310 nan 0.000 0.569 66 A N 1.226 124.026 122.820 -0.033 0.000 2.167 66 A HA 0.253 4.573 4.320 -0.000 0.000 0.214 66 A C 1.429 178.992 177.584 -0.034 0.000 1.151 66 A CA 1.725 53.743 52.037 -0.031 0.000 0.735 66 A CB -1.015 17.968 19.000 -0.028 0.000 0.802 66 A HN 0.619 nan 8.150 nan 0.000 0.467 67 D N -0.383 119.993 120.400 -0.040 0.000 2.277 67 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 67 D C 1.185 177.453 176.300 -0.053 0.000 0.962 67 D CA 0.705 54.676 54.000 -0.048 0.000 0.865 67 D CB -0.040 40.728 40.800 -0.052 0.000 0.939 67 D HN 0.217 nan 8.370 nan 0.000 0.510 68 V N 1.974 121.861 119.914 -0.046 0.000 3.394 68 V HA -0.039 4.081 4.120 -0.000 0.000 0.340 68 V C 0.560 176.631 176.094 -0.038 0.000 1.174 68 V CA 0.190 62.463 62.300 -0.044 0.000 1.368 68 V CB -2.050 29.751 31.823 -0.037 0.000 1.111 68 V HN 0.144 nan 8.190 nan 0.000 0.420 69 L N 0.031 121.229 121.223 -0.041 0.000 2.415 69 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 69 L C 0.884 177.717 176.870 -0.062 0.000 1.244 69 L CA -0.027 54.790 54.840 -0.039 0.000 1.113 69 L CB -0.513 41.526 42.059 -0.032 0.000 1.352 69 L HN 0.099 nan 8.230 nan 0.000 0.433 70 A N 4.073 126.858 122.820 -0.057 0.000 2.545 70 A HA 0.372 4.692 4.320 -0.000 0.000 0.297 70 A C 0.579 178.142 177.584 -0.035 0.000 1.340 70 A CA -0.306 51.686 52.037 -0.075 0.000 1.016 70 A CB -0.273 18.696 19.000 -0.053 0.000 1.122 70 A HN 0.774 nan 8.150 nan 0.000 0.537 71 M N 1.917 121.475 119.600 -0.071 0.000 2.252 71 M HA -0.001 4.479 4.480 -0.000 0.000 0.333 71 M C 1.299 177.692 176.300 0.155 0.000 1.111 71 M CA 0.464 55.776 55.300 0.020 0.000 1.140 71 M CB 0.722 33.304 32.600 -0.031 0.000 1.538 71 M HN 0.594 nan 8.290 nan 0.000 0.448 72 S N 3.864 119.638 115.700 0.123 0.000 3.593 72 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 72 S C -0.354 174.316 174.600 0.116 0.000 1.333 72 S CA -0.031 58.228 58.200 0.098 0.000 1.164 72 S CB -1.025 62.205 63.200 0.051 0.000 1.281 72 S HN 0.645 nan 8.310 nan 0.000 0.457 73 K N -0.315 120.210 120.400 0.208 0.000 1.135 73 K HA -0.219 4.101 4.320 -0.000 0.000 0.764 73 K C -0.725 175.870 176.600 -0.008 0.000 1.864 73 K CA 0.907 57.255 56.287 0.102 0.000 1.361 73 K CB -0.357 32.115 32.500 -0.045 0.000 2.469 73 K HN 0.377 nan 8.250 nan 0.000 0.418 74 I N 1.024 121.401 120.570 -0.322 0.000 2.571 74 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 74 I C -1.013 174.896 176.117 -0.346 0.000 1.115 74 I CA -0.209 60.913 61.300 -0.296 0.000 1.045 74 I CB 1.523 39.375 38.000 -0.247 0.000 1.238 74 I HN 0.445 nan 8.210 nan 0.000 0.424 75 E N 7.932 127.977 120.200 -0.257 0.000 2.194 75 E HA 0.488 4.838 4.350 -0.000 0.000 0.284 75 E C -1.044 175.370 176.600 -0.311 0.000 1.035 75 E CA -0.379 55.863 56.400 -0.263 0.000 0.836 75 E CB 1.710 31.299 29.700 -0.185 0.000 1.070 75 E HN 0.422 nan 8.360 nan 0.000 0.401 76 I N 2.337 122.684 120.570 -0.371 0.000 2.498 76 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 76 I C 0.106 176.039 176.117 -0.307 0.000 1.032 76 I CA -0.883 60.156 61.300 -0.435 0.000 1.073 76 I CB 2.159 39.746 38.000 -0.688 0.000 1.251 76 I HN 0.327 nan 8.210 nan 0.000 0.426 77 K N 4.820 125.088 120.400 -0.220 0.000 2.350 77 K HA 0.262 4.582 4.320 -0.000 0.000 0.279 77 K C 0.546 177.063 176.600 -0.139 0.000 1.027 77 K CA -0.056 56.143 56.287 -0.146 0.000 0.969 77 K CB 0.951 33.404 32.500 -0.078 0.000 0.954 77 K HN 0.575 nan 8.250 nan 0.000 0.474 78 L N 1.983 123.103 121.223 -0.172 0.000 2.127 78 L HA -0.093 4.247 4.340 -0.000 0.000 0.203 78 L C 1.320 178.157 176.870 -0.055 0.000 1.080 78 L CA 1.053 55.723 54.840 -0.283 0.000 0.768 78 L CB 0.041 41.836 42.059 -0.440 0.000 0.924 78 L HN 0.580 nan 8.230 nan 0.000 0.444 79 S N -1.575 114.143 115.700 0.030 0.000 2.704 79 S HA 0.162 4.632 4.470 -0.000 0.000 0.241 79 S C 0.108 174.777 174.600 0.115 0.000 1.264 79 S CA -0.401 57.877 58.200 0.130 0.000 1.236 79 S CB -0.126 63.146 63.200 0.120 0.000 0.928 79 S HN 0.176 nan 8.310 nan 0.000 0.492 80 D N 1.306 121.777 120.400 0.119 0.000 2.433 80 D HA 0.316 4.955 4.640 -0.000 0.000 0.211 80 D C -0.250 176.146 176.300 0.161 0.000 1.114 80 D CA 0.074 54.147 54.000 0.121 0.000 0.837 80 D CB 0.510 41.370 40.800 0.100 0.000 0.984 80 D HN 0.477 nan 8.370 nan 0.000 0.505 81 I N 1.409 122.109 120.570 0.216 0.000 2.466 81 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 81 I C -2.325 173.963 176.117 0.284 0.000 1.026 81 I CA -2.120 59.320 61.300 0.233 0.000 1.078 81 I CB 1.955 40.116 38.000 0.268 0.000 1.249 81 I HN -0.303 nan 8.210 nan 0.000 0.429 82 P HA 0.017 nan 4.420 nan 0.000 0.272 82 P C -0.280 177.031 177.300 0.018 0.000 1.223 82 P CA -0.329 62.834 63.100 0.105 0.000 0.784 82 P CB 0.832 32.555 31.700 0.038 0.000 0.923 83 E N 1.025 121.092 120.200 -0.222 0.000 1.909 83 E HA 0.184 4.534 4.350 -0.000 0.000 0.253 83 E C 0.435 176.819 176.600 -0.360 0.000 1.268 83 E CA 0.307 56.296 56.400 -0.685 0.000 0.999 83 E CB -1.228 28.051 29.700 -0.702 0.000 1.072 83 E HN 0.797 nan 8.360 nan 0.000 0.428 84 G N 3.935 112.595 108.800 -0.233 0.000 2.598 84 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.221 84 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.221 84 G C -0.326 174.525 174.900 -0.081 0.000 1.019 84 G CA -0.650 44.361 45.100 -0.148 0.000 0.912 84 G HN 0.299 nan 8.290 nan 0.000 0.574 85 K N 0.340 120.725 120.400 -0.025 0.000 2.513 85 K HA 0.302 4.622 4.320 -0.000 0.000 0.251 85 K C -0.837 175.777 176.600 0.024 0.000 0.939 85 K CA -0.944 55.333 56.287 -0.017 0.000 0.793 85 K CB 1.930 34.424 32.500 -0.010 0.000 1.241 85 K HN 0.156 nan 8.250 nan 0.000 0.431 86 N N 2.400 121.075 118.700 -0.041 0.000 2.454 86 N HA 0.044 4.784 4.740 -0.000 0.000 0.260 86 N C -0.743 174.747 175.510 -0.034 0.000 1.218 86 N CA 0.218 53.239 53.050 -0.048 0.000 0.904 86 N CB 0.392 38.752 38.487 -0.211 0.000 1.065 86 N HN 0.343 nan 8.380 nan 0.000 0.462 87 M N 3.066 122.688 119.600 0.036 0.000 2.393 87 M HA 0.614 5.094 4.480 -0.000 0.000 0.316 87 M C -1.383 174.860 176.300 -0.095 0.000 1.087 87 M CA -0.791 54.470 55.300 -0.066 0.000 0.937 87 M CB 1.952 34.536 32.600 -0.026 0.000 1.668 87 M HN 0.590 nan 8.290 nan 0.000 0.438 88 A N 4.642 127.270 122.820 -0.319 0.000 2.310 88 A HA 0.794 5.114 4.320 -0.000 0.000 0.304 88 A C -1.718 175.663 177.584 -0.339 0.000 1.231 88 A CA -0.363 51.654 52.037 -0.034 0.000 0.799 88 A CB 0.051 19.173 19.000 0.203 0.000 1.162 88 A HN 0.685 nan 8.150 nan 0.000 0.486 89 F N 1.184 121.229 119.950 0.158 0.000 2.520 89 F HA 0.435 4.962 4.527 -0.000 0.000 0.322 89 F C 0.617 176.479 175.800 0.103 0.000 1.103 89 F CA -0.774 57.288 58.000 0.105 0.000 0.926 89 F CB 2.094 41.138 39.000 0.074 0.000 1.154 89 F HN 0.492 nan 8.300 nan 0.000 0.453 90 K N 2.664 123.225 120.400 0.268 0.000 2.395 90 K HA 0.023 4.343 4.320 -0.000 0.000 0.283 90 K C -1.482 175.285 176.600 0.278 0.000 1.068 90 K CA 0.145 56.545 56.287 0.190 0.000 1.039 90 K CB 0.336 32.912 32.500 0.126 0.000 0.924 90 K HN 0.663 nan 8.250 nan 0.000 0.468 91 W N 4.667 125.980 121.300 0.022 0.000 2.839 91 W HA 0.289 4.949 4.660 -0.000 0.000 0.334 91 W C -0.060 176.445 176.519 -0.024 0.000 1.064 91 W CA -0.859 56.485 57.345 -0.002 0.000 1.236 91 W CB 0.836 30.293 29.460 -0.005 0.000 1.405 91 W HN 0.774 nan 8.180 nan 0.000 0.478 92 R N 3.168 123.257 120.500 -0.684 0.000 4.016 92 R HA -0.254 4.086 4.340 -0.000 0.000 0.385 92 R C 1.015 177.118 176.300 -0.328 0.000 1.158 92 R CA 1.787 57.477 56.100 -0.682 0.000 1.117 92 R CB -1.571 28.085 30.300 -1.073 0.000 1.635 92 R HN 1.350 nan 8.270 nan 0.000 0.560 93 G N -0.796 107.889 108.800 -0.192 0.000 2.659 93 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.202 93 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.202 93 G C -0.260 174.586 174.900 -0.090 0.000 1.186 93 G CA 0.176 45.203 45.100 -0.122 0.000 0.783 93 G HN 0.097 nan 8.290 nan 0.000 0.521 94 K N 1.673 122.005 120.400 -0.114 0.000 2.397 94 K HA 0.538 4.857 4.320 -0.000 0.000 0.253 94 K C -2.868 173.672 176.600 -0.100 0.000 0.932 94 K CA -1.739 54.485 56.287 -0.105 0.000 0.795 94 K CB 2.920 35.347 32.500 -0.122 0.000 1.159 94 K HN 0.114 nan 8.250 nan 0.000 0.424 95 P HA 0.130 nan 4.420 nan 0.000 0.272 95 P C -0.762 176.424 177.300 -0.191 0.000 1.223 95 P CA -0.638 62.382 63.100 -0.133 0.000 0.784 95 P CB 0.500 32.067 31.700 -0.222 0.000 0.923 96 L N 3.103 124.339 121.223 0.021 0.000 2.296 96 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 96 L C -1.182 175.835 176.870 0.245 0.000 1.023 96 L CA -0.214 54.691 54.840 0.108 0.000 0.812 96 L CB 0.028 42.224 42.059 0.229 0.000 1.223 96 L HN 0.114 nan 8.230 nan 0.000 0.421 97 F N 5.244 125.253 119.950 0.099 0.000 2.388 97 F HA 0.497 5.023 4.527 -0.000 0.000 0.358 97 F C -0.122 175.762 175.800 0.140 0.000 1.122 97 F CA -0.989 57.077 58.000 0.111 0.000 1.056 97 F CB 1.581 40.609 39.000 0.047 0.000 1.155 97 F HN 0.051 nan 8.300 nan 0.000 0.461 98 V N 4.455 124.595 119.914 0.376 0.000 2.384 98 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 98 V C -0.234 176.051 176.094 0.319 0.000 1.020 98 V CA -0.958 61.526 62.300 0.305 0.000 0.850 98 V CB 1.747 33.718 31.823 0.247 0.000 0.987 98 V HN 0.512 nan 8.190 nan 0.000 0.436 99 R N 2.208 122.902 120.500 0.323 0.000 2.310 99 R HA 0.386 4.726 4.340 -0.000 0.000 0.324 99 R C -0.330 176.100 176.300 0.218 0.000 0.955 99 R CA -0.377 55.862 56.100 0.231 0.000 0.830 99 R CB 0.502 30.889 30.300 0.145 0.000 1.154 99 R HN 0.873 nan 8.270 nan 0.000 0.458 100 H N 3.034 122.099 119.070 -0.009 0.000 2.764 100 H HA 0.274 4.830 4.556 -0.000 0.000 0.341 100 H C -0.231 174.915 175.328 -0.303 0.000 1.072 100 H CA -0.186 55.583 56.048 -0.466 0.000 1.444 100 H CB 0.659 30.222 29.762 -0.331 0.000 1.458 100 H HN 0.314 nan 8.280 nan 0.000 0.572 101 R N 1.991 122.379 120.500 -0.186 0.000 2.637 101 R HA 0.176 4.516 4.340 -0.000 0.000 0.291 101 R C -0.332 175.837 176.300 -0.219 0.000 0.963 101 R CA -0.858 55.140 56.100 -0.171 0.000 0.901 101 R CB 1.722 31.951 30.300 -0.119 0.000 1.160 101 R HN 0.703 nan 8.270 nan 0.000 0.457 102 T N -0.807 113.642 114.554 -0.175 0.000 2.900 102 T HA 0.019 4.369 4.350 -0.000 0.000 0.307 102 T C 1.194 175.829 174.700 -0.107 0.000 1.065 102 T CA -0.529 61.483 62.100 -0.147 0.000 1.105 102 T CB 1.237 70.036 68.868 -0.115 0.000 0.979 102 T HN 0.547 nan 8.240 nan 0.000 0.544 103 K N 0.783 121.127 120.400 -0.092 0.000 2.097 103 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 103 K C 2.185 178.758 176.600 -0.046 0.000 1.049 103 K CA 1.073 57.322 56.287 -0.063 0.000 0.933 103 K CB -0.115 32.353 32.500 -0.054 0.000 0.717 103 K HN 0.549 nan 8.250 nan 0.000 0.442 104 K N 0.931 121.302 120.400 -0.049 0.000 2.209 104 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 104 K C 1.736 178.316 176.600 -0.034 0.000 1.048 104 K CA 1.291 57.555 56.287 -0.038 0.000 0.940 104 K CB 0.096 32.571 32.500 -0.042 0.000 0.729 104 K HN 0.273 nan 8.250 nan 0.000 0.451 105 E N 0.173 120.348 120.200 -0.043 0.000 2.047 105 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 105 E C 1.989 178.580 176.600 -0.014 0.000 0.987 105 E CA 1.067 57.447 56.400 -0.032 0.000 0.799 105 E CB -0.012 29.657 29.700 -0.051 0.000 0.752 105 E HN 0.237 nan 8.360 nan 0.000 0.449 106 I N 1.212 121.770 120.570 -0.020 0.000 2.315 106 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 106 I C 1.787 177.911 176.117 0.011 0.000 1.117 106 I CA 0.818 62.117 61.300 -0.002 0.000 1.404 106 I CB -0.247 37.746 38.000 -0.011 0.000 1.071 106 I HN 0.016 nan 8.210 nan 0.000 0.419 107 D N 0.786 121.187 120.400 0.002 0.000 2.154 107 D HA -0.285 4.355 4.640 -0.000 0.000 0.190 107 D C 2.219 178.528 176.300 0.015 0.000 1.003 107 D CA 1.613 55.618 54.000 0.007 0.000 0.849 107 D CB -0.207 40.591 40.800 -0.003 0.000 0.942 107 D HN 0.324 nan 8.370 nan 0.000 0.446 108 Q N -0.416 119.393 119.800 0.014 0.000 2.119 108 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 108 Q C 1.897 177.913 176.000 0.027 0.000 0.972 108 Q CA 0.984 56.801 55.803 0.023 0.000 0.847 108 Q CB 0.160 28.916 28.738 0.029 0.000 0.903 108 Q HN 0.170 nan 8.270 nan 0.000 0.433 109 E N -0.232 119.982 120.200 0.024 0.000 2.152 109 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 109 E C 1.798 178.370 176.600 -0.047 0.000 0.983 109 E CA 0.967 57.370 56.400 0.004 0.000 0.818 109 E CB -0.289 29.427 29.700 0.027 0.000 0.758 109 E HN 0.387 nan 8.360 nan 0.000 0.467 110 A N 1.395 124.219 122.820 0.005 0.000 1.877 110 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 110 A C 2.319 179.914 177.584 0.019 0.000 1.186 110 A CA 2.180 54.242 52.037 0.043 0.000 0.620 110 A CB -0.534 18.519 19.000 0.089 0.000 0.822 110 A HN 0.255 nan 8.150 nan 0.000 0.443 111 A N -1.182 121.650 122.820 0.019 0.000 2.169 111 A HA 0.420 4.740 4.320 -0.000 0.000 0.212 111 A C 1.081 178.676 177.584 0.018 0.000 1.153 111 A CA 0.436 52.488 52.037 0.026 0.000 0.756 111 A CB -0.503 18.512 19.000 0.024 0.000 0.813 111 A HN 0.369 nan 8.150 nan 0.000 0.471 112 V N 0.976 120.892 119.914 0.002 0.000 3.003 112 V HA 0.078 4.198 4.120 -0.000 0.000 0.305 112 V C 0.300 176.391 176.094 -0.005 0.000 1.078 112 V CA -0.625 61.684 62.300 0.015 0.000 1.083 112 V CB 1.088 32.933 31.823 0.037 0.000 1.039 112 V HN 0.483 nan 8.190 nan 0.000 0.481 113 E N 2.639 122.849 120.200 0.016 0.000 2.366 113 E HA 0.045 4.394 4.350 -0.000 0.000 0.266 113 E C 0.406 177.003 176.600 -0.005 0.000 1.015 113 E CA 0.210 56.618 56.400 0.013 0.000 0.906 113 E CB 1.659 31.374 29.700 0.025 0.000 0.979 113 E HN 0.536 nan 8.360 nan 0.000 0.443 114 V N 3.233 123.149 119.914 0.003 0.000 3.354 114 V HA -0.078 4.042 4.120 -0.000 0.000 0.258 114 V C 1.751 177.856 176.094 0.018 0.000 1.159 114 V CA 1.203 63.507 62.300 0.006 0.000 1.125 114 V CB 0.466 32.313 31.823 0.040 0.000 0.774 114 V HN 0.525 nan 8.190 nan 0.000 0.464 115 S N -0.937 114.775 115.700 0.020 0.000 2.517 115 S HA 0.042 4.512 4.470 -0.000 0.000 0.214 115 S C 1.583 176.189 174.600 0.009 0.000 0.991 115 S CA 0.083 58.294 58.200 0.018 0.000 0.906 115 S CB 0.047 63.260 63.200 0.022 0.000 0.789 115 S HN 0.510 nan 8.310 nan 0.000 0.513 116 Q N 0.909 120.712 119.800 0.005 0.000 2.482 116 Q HA 0.313 4.653 4.340 -0.000 0.000 0.209 116 Q C -0.197 175.792 176.000 -0.020 0.000 0.961 116 Q CA 0.253 56.054 55.803 -0.002 0.000 0.945 116 Q CB -0.147 28.594 28.738 0.005 0.000 1.012 116 Q HN 0.462 nan 8.270 nan 0.000 0.515 117 L N -0.618 120.594 121.223 -0.018 0.000 2.331 117 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 117 L C 1.357 178.215 176.870 -0.019 0.000 1.022 117 L CA -0.467 54.355 54.840 -0.030 0.000 0.812 117 L CB 1.293 43.339 42.059 -0.022 0.000 1.257 117 L HN -0.085 nan 8.230 nan 0.000 0.435 118 R N 0.624 121.108 120.500 -0.027 0.000 2.064 118 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 118 R C -0.171 176.132 176.300 0.006 0.000 1.144 118 R CA 1.349 57.441 56.100 -0.014 0.000 0.932 118 R CB 0.123 30.409 30.300 -0.023 0.000 0.833 118 R HN 0.592 nan 8.270 nan 0.000 0.429 119 D N 1.047 121.457 120.400 0.017 0.000 2.485 119 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 119 D C -2.464 173.856 176.300 0.034 0.000 1.112 119 D CA -2.407 51.612 54.000 0.032 0.000 0.911 119 D CB 1.289 42.118 40.800 0.048 0.000 1.019 119 D HN 0.035 nan 8.370 nan 0.000 0.516 120 P HA 0.203 nan 4.420 nan 0.000 0.274 120 P C -1.025 176.304 177.300 0.048 0.000 1.470 120 P CA -0.241 62.878 63.100 0.032 0.000 1.001 120 P CB 0.378 32.095 31.700 0.028 0.000 1.332 121 Q N 1.145 120.978 119.800 0.055 0.000 2.315 121 Q HA 0.252 4.592 4.340 -0.000 0.000 0.273 121 Q C -0.530 175.524 176.000 0.091 0.000 1.053 121 Q CA -0.713 55.140 55.803 0.082 0.000 0.817 121 Q CB 2.180 30.966 28.738 0.081 0.000 1.326 121 Q HN 0.510 nan 8.270 nan 0.000 0.423 122 H N 2.710 121.808 119.070 0.047 0.000 2.790 122 H HA -0.065 4.491 4.556 -0.000 0.000 0.358 122 H C 0.596 175.962 175.328 0.064 0.000 1.103 122 H CA 1.131 57.209 56.048 0.051 0.000 1.426 122 H CB 1.115 30.904 29.762 0.045 0.000 1.424 122 H HN 0.880 nan 8.280 nan 0.000 0.599 123 D N 3.660 124.065 120.400 0.009 0.000 2.149 123 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 123 D C 2.088 178.520 176.300 0.220 0.000 0.990 123 D CA 0.906 54.972 54.000 0.111 0.000 0.839 123 D CB 0.353 41.175 40.800 0.038 0.000 0.948 123 D HN 0.588 nan 8.370 nan 0.000 0.460 124 L N 0.620 122.062 121.223 0.365 0.000 2.201 124 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 124 L C 2.312 179.278 176.870 0.160 0.000 1.105 124 L CA 1.010 55.985 54.840 0.224 0.000 0.775 124 L CB -0.506 41.642 42.059 0.149 0.000 0.913 124 L HN 0.157 nan 8.230 nan 0.000 0.440 125 E N 0.166 120.464 120.200 0.164 0.000 2.479 125 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 125 E C 1.593 178.271 176.600 0.131 0.000 1.049 125 E CA -0.078 56.395 56.400 0.122 0.000 0.870 125 E CB 0.157 29.915 29.700 0.096 0.000 0.944 125 E HN 0.469 nan 8.360 nan 0.000 0.492 126 R N 1.028 121.623 120.500 0.158 0.000 2.334 126 R HA 0.147 4.487 4.340 -0.000 0.000 0.216 126 R C 0.712 177.151 176.300 0.231 0.000 0.905 126 R CA 0.402 56.604 56.100 0.170 0.000 1.064 126 R CB 0.977 31.369 30.300 0.154 0.000 1.046 126 R HN 0.140 nan 8.270 nan 0.000 0.508 127 V N -3.643 116.414 119.914 0.238 0.000 3.158 127 V HA 0.399 4.519 4.120 -0.000 0.000 0.311 127 V C 0.393 176.670 176.094 0.305 0.000 1.181 127 V CA -1.063 61.425 62.300 0.313 0.000 1.054 127 V CB 2.514 34.485 31.823 0.247 0.000 1.085 127 V HN -0.194 nan 8.190 nan 0.000 0.446 128 K N -0.526 120.118 120.400 0.406 0.000 2.365 128 K HA 0.389 4.709 4.320 -0.000 0.000 0.195 128 K C -0.139 176.602 176.600 0.235 0.000 1.079 128 K CA 0.237 56.712 56.287 0.314 0.000 0.979 128 K CB 0.509 33.247 32.500 0.396 0.000 0.929 128 K HN 0.655 nan 8.250 nan 0.000 0.523 129 K N 0.107 120.651 120.400 0.239 0.000 2.553 129 K HA 0.193 4.513 4.320 -0.000 0.000 0.250 129 K C -2.510 174.174 176.600 0.140 0.000 0.953 129 K CA -1.581 54.785 56.287 0.133 0.000 0.800 129 K CB 2.128 34.643 32.500 0.024 0.000 1.243 129 K HN -0.296 nan 8.250 nan 0.000 0.435 130 P HA -0.144 nan 4.420 nan 0.000 0.230 130 P C 0.339 177.667 177.300 0.046 0.000 1.158 130 P CA 0.698 63.849 63.100 0.086 0.000 0.769 130 P CB 0.352 32.090 31.700 0.063 0.000 0.807 131 E N -1.386 118.817 120.200 0.005 0.000 2.385 131 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 131 E C -0.260 176.157 176.600 -0.305 0.000 1.013 131 E CA 0.371 56.674 56.400 -0.161 0.000 0.866 131 E CB -0.229 29.333 29.700 -0.230 0.000 0.832 131 E HN 0.300 nan 8.360 nan 0.000 0.500 132 W N 0.587 121.912 121.300 0.042 0.000 2.656 132 W HA 0.509 5.169 4.660 -0.000 0.000 0.327 132 W C -0.963 175.589 176.519 0.054 0.000 1.041 132 W CA -0.928 56.448 57.345 0.052 0.000 1.229 132 W CB 1.981 31.486 29.460 0.074 0.000 1.397 132 W HN -0.276 nan 8.180 nan 0.000 0.479 133 V N 5.606 125.696 119.914 0.294 0.000 2.448 133 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 133 V C -0.724 175.455 176.094 0.141 0.000 1.025 133 V CA -0.964 61.451 62.300 0.191 0.000 0.859 133 V CB 1.240 33.175 31.823 0.188 0.000 0.988 133 V HN 0.421 nan 8.190 nan 0.000 0.431 134 I N 7.887 128.449 120.570 -0.013 0.000 2.330 134 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 134 I C -0.476 175.691 176.117 0.083 0.000 1.001 134 I CA 0.035 61.303 61.300 -0.054 0.000 1.193 134 I CB 1.244 39.003 38.000 -0.402 0.000 1.345 134 I HN 0.366 nan 8.210 nan 0.000 0.461 135 L N 6.542 127.844 121.223 0.130 0.000 2.371 135 L HA 0.607 4.947 4.340 -0.000 0.000 0.262 135 L C -0.646 176.255 176.870 0.050 0.000 1.006 135 L CA -0.739 54.162 54.840 0.102 0.000 0.818 135 L CB 2.508 44.621 42.059 0.089 0.000 1.354 135 L HN 0.402 nan 8.230 nan 0.000 0.415 136 I N 1.012 121.564 120.570 -0.031 0.000 2.325 136 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 136 I C 1.121 177.038 176.117 -0.333 0.000 1.019 136 I CA 0.092 61.319 61.300 -0.121 0.000 1.302 136 I CB 1.570 39.550 38.000 -0.034 0.000 1.401 136 I HN 0.782 nan 8.210 nan 0.000 0.485 137 G N 6.469 114.871 108.800 -0.664 0.000 3.352 137 G HA2 0.185 4.145 3.960 -0.000 0.000 0.236 137 G HA3 0.185 4.145 3.960 -0.000 0.000 0.236 137 G C 0.085 174.704 174.900 -0.468 0.000 1.324 137 G CA 0.027 44.540 45.100 -0.980 0.000 1.404 137 G HN 0.361 nan 8.290 nan 0.000 0.542 138 V N 0.848 120.583 119.914 -0.298 0.000 2.326 138 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 138 V C 0.566 176.582 176.094 -0.129 0.000 1.015 138 V CA -1.523 60.675 62.300 -0.171 0.000 0.823 138 V CB 1.021 32.768 31.823 -0.127 0.000 1.009 138 V HN 0.386 nan 8.190 nan 0.000 0.436 139 C N 5.217 124.477 119.300 -0.067 0.000 2.634 139 C HA 0.144 4.604 4.460 -0.000 0.000 0.418 139 C C 2.157 177.217 174.990 0.115 0.000 1.373 139 C CA 0.638 59.688 59.018 0.054 0.000 1.756 139 C CB 0.157 28.001 27.740 0.173 0.000 2.589 139 C HN 1.043 nan 8.230 nan 0.000 0.602 140 T N 1.883 116.543 114.554 0.176 0.000 3.025 140 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 140 T C 1.490 176.291 174.700 0.169 0.000 1.126 140 T CA 1.857 64.042 62.100 0.142 0.000 1.105 140 T CB -0.608 68.350 68.868 0.149 0.000 0.884 140 T HN 0.952 nan 8.240 nan 0.000 0.522 141 H N 1.173 120.298 119.070 0.091 0.000 2.290 141 H HA 0.173 4.729 4.556 -0.000 0.000 0.306 141 H C 1.289 176.639 175.328 0.035 0.000 1.049 141 H CA 1.274 57.358 56.048 0.060 0.000 1.288 141 H CB 0.009 29.825 29.762 0.090 0.000 1.406 141 H HN 0.305 nan 8.280 nan 0.000 0.515 142 L N -1.193 119.988 121.223 -0.069 0.000 3.515 142 L HA 0.238 4.578 4.340 -0.000 0.000 0.322 142 L C 0.788 177.644 176.870 -0.024 0.000 1.225 142 L CA 0.499 55.245 54.840 -0.156 0.000 1.104 142 L CB 1.904 43.764 42.059 -0.332 0.000 1.506 142 L HN 0.719 nan 8.230 nan 0.000 0.624 143 G N 0.071 108.884 108.800 0.021 0.000 2.138 143 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.193 143 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.193 143 G C 0.199 175.090 174.900 -0.015 0.000 0.998 143 G CA -0.162 44.934 45.100 -0.007 0.000 0.668 143 G HN 0.240 nan 8.290 nan 0.000 0.516 144 c N 0.179 118.783 118.600 0.008 0.000 2.656 144 c HA 0.515 5.085 4.570 -0.000 0.000 0.391 144 c C 1.393 175.468 174.090 -0.025 0.000 1.300 144 c CA -0.470 55.850 56.329 -0.016 0.000 2.302 144 c CB 1.167 43.658 42.510 -0.032 0.000 2.655 144 c HN 0.428 nan 8.230 nan 0.000 0.656 145 V N 4.549 124.450 119.914 -0.023 0.000 2.356 145 V HA 0.189 4.309 4.120 -0.000 0.000 0.258 145 V C -1.985 174.170 176.094 0.102 0.000 1.065 145 V CA -0.802 61.494 62.300 -0.006 0.000 0.935 145 V CB 0.009 31.826 31.823 -0.009 0.000 1.061 145 V HN 0.782 nan 8.190 nan 0.000 0.484 146 P HA 0.309 nan 4.420 nan 0.000 0.276 146 P C -0.171 177.325 177.300 0.327 0.000 1.235 146 P CA -0.288 62.924 63.100 0.187 0.000 0.772 146 P CB 0.603 32.398 31.700 0.158 0.000 0.871 147 I N 2.267 122.986 120.570 0.249 0.000 2.533 147 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 147 I C 0.984 177.248 176.117 0.244 0.000 1.109 147 I CA -0.021 61.412 61.300 0.221 0.000 1.412 147 I CB 0.426 38.527 38.000 0.168 0.000 1.396 147 I HN 0.368 nan 8.210 nan 0.000 0.543 148 A N 5.666 128.551 122.820 0.108 0.000 2.425 148 A HA 0.235 4.555 4.320 -0.000 0.000 0.249 148 A C 1.095 178.617 177.584 -0.103 0.000 1.084 148 A CA -0.141 51.820 52.037 -0.127 0.000 0.781 148 A CB 0.063 18.900 19.000 -0.272 0.000 1.019 148 A HN 0.953 nan 8.150 nan 0.000 0.490 149 N N -1.469 117.135 118.700 -0.161 0.000 2.900 149 N HA -0.215 4.525 4.740 -0.000 0.000 0.240 149 N C 0.360 175.858 175.510 -0.020 0.000 0.953 149 N CA 1.213 54.209 53.050 -0.090 0.000 0.950 149 N CB -1.238 37.196 38.487 -0.089 0.000 1.102 149 N HN 1.138 nan 8.380 nan 0.000 0.593 150 A N 0.455 123.297 122.820 0.036 0.000 2.302 150 A HA 0.748 5.068 4.320 -0.000 0.000 0.285 150 A C 0.892 178.555 177.584 0.131 0.000 1.105 150 A CA 0.670 52.753 52.037 0.077 0.000 0.816 150 A CB 1.389 20.478 19.000 0.148 0.000 1.067 150 A HN 0.756 nan 8.150 nan 0.000 0.489 151 G N 0.376 109.231 108.800 0.092 0.000 2.312 151 G HA2 0.270 4.230 3.960 -0.000 0.000 0.347 151 G HA3 0.270 4.230 3.960 -0.000 0.000 0.347 151 G C -0.613 174.387 174.900 0.165 0.000 1.564 151 G CA -0.102 45.132 45.100 0.224 0.000 0.981 151 G HN 0.495 nan 8.290 nan 0.000 0.678 152 D N -0.511 120.059 120.400 0.284 0.000 2.349 152 D HA 0.214 4.854 4.640 -0.000 0.000 0.215 152 D C 1.180 177.389 176.300 -0.151 0.000 1.016 152 D CA 0.721 54.712 54.000 -0.014 0.000 0.870 152 D CB 0.046 40.740 40.800 -0.177 0.000 0.917 152 D HN 0.234 nan 8.370 nan 0.000 0.524 153 F N -0.695 119.301 119.950 0.076 0.000 2.791 153 F HA 0.306 4.833 4.527 -0.000 0.000 0.308 153 F C 1.543 177.375 175.800 0.053 0.000 1.138 153 F CA -0.347 57.687 58.000 0.057 0.000 1.294 153 F CB 0.882 39.928 39.000 0.077 0.000 0.975 153 F HN -0.055 nan 8.300 nan 0.000 0.512 154 G N 0.492 109.361 108.800 0.115 0.000 2.168 154 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 154 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 154 G C 0.898 175.800 174.900 0.003 0.000 0.997 154 G CA 0.421 45.543 45.100 0.036 0.000 0.708 154 G HN 0.735 nan 8.290 nan 0.000 0.520 155 G N -1.330 107.488 108.800 0.031 0.000 2.508 155 G HA2 0.520 4.480 3.960 -0.000 0.000 0.167 155 G HA3 0.520 4.480 3.960 -0.000 0.000 0.167 155 G C -0.422 174.329 174.900 -0.248 0.000 1.534 155 G CA 0.021 45.034 45.100 -0.145 0.000 0.707 155 G HN 0.461 nan 8.290 nan 0.000 0.717 156 Y N -0.606 119.841 120.300 0.246 0.000 2.457 156 Y HA 0.636 5.186 4.550 -0.000 0.000 0.343 156 Y C -1.562 174.563 175.900 0.375 0.000 0.994 156 Y CA -1.118 57.146 58.100 0.274 0.000 1.031 156 Y CB 2.284 40.908 38.460 0.273 0.000 1.246 156 Y HN 0.384 nan 8.280 nan 0.000 0.449 157 Y N 2.995 123.475 120.300 0.300 0.000 2.338 157 Y HA 0.524 5.074 4.550 -0.000 0.000 0.333 157 Y C -1.014 174.963 175.900 0.128 0.000 0.968 157 Y CA -1.777 56.382 58.100 0.098 0.000 1.123 157 Y CB 1.107 39.537 38.460 -0.051 0.000 1.165 157 Y HN 0.830 nan 8.280 nan 0.000 0.452 158 C N 10.541 129.624 119.300 -0.361 0.000 2.349 158 C HA 0.402 4.862 4.460 -0.000 0.000 0.348 158 C C -1.318 173.169 174.990 -0.838 0.000 1.223 158 C CA -1.825 56.967 59.018 -0.377 0.000 1.746 158 C CB -0.204 27.520 27.740 -0.027 0.000 2.360 158 C HN 0.805 nan 8.230 nan 0.000 0.533 159 P HA 0.070 nan 4.420 nan 0.000 0.245 159 P C 1.301 178.396 177.300 -0.342 0.000 1.212 159 P CA 0.650 63.389 63.100 -0.602 0.000 0.774 159 P CB -0.143 31.437 31.700 -0.199 0.000 0.999 160 c N -0.545 117.823 118.600 -0.387 0.000 2.508 160 c HA -0.044 4.526 4.570 -0.000 0.000 0.280 160 c C 1.977 175.578 174.090 -0.815 0.000 1.262 160 c CA 1.220 57.190 56.329 -0.598 0.000 1.706 160 c CB -1.804 40.332 42.510 -0.623 0.000 2.078 160 c HN 0.399 nan 8.230 nan 0.000 0.480 161 H N -1.672 117.401 119.070 0.004 0.000 3.230 161 H HA 0.376 4.932 4.556 -0.000 0.000 0.259 161 H C 1.067 176.387 175.328 -0.014 0.000 1.195 161 H CA 0.649 56.719 56.048 0.037 0.000 1.112 161 H CB 0.079 29.928 29.762 0.144 0.000 1.638 161 H HN 0.434 nan 8.280 nan 0.000 0.624 162 G N 1.156 109.925 108.800 -0.051 0.000 2.356 162 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 162 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 162 G C -0.316 174.593 174.900 0.015 0.000 1.105 162 G CA -0.020 45.118 45.100 0.064 0.000 0.861 162 G HN 0.252 nan 8.290 nan 0.000 0.493 163 S N 1.567 117.184 115.700 -0.140 0.000 2.411 163 S HA 0.323 4.793 4.470 -0.000 0.000 0.304 163 S C 0.367 174.803 174.600 -0.274 0.000 1.098 163 S CA -0.493 57.578 58.200 -0.214 0.000 1.068 163 S CB 0.168 63.229 63.200 -0.232 0.000 1.032 163 S HN 0.443 nan 8.310 nan 0.000 0.511 164 H N 3.535 122.529 119.070 -0.125 0.000 2.864 164 H HA 0.169 4.725 4.556 -0.000 0.000 0.281 164 H C -0.686 174.533 175.328 -0.183 0.000 1.093 164 H CA 0.138 56.204 56.048 0.030 0.000 1.453 164 H CB 0.162 30.027 29.762 0.171 0.000 1.462 164 H HN 0.513 nan 8.280 nan 0.000 0.480 165 Y N 1.731 122.206 120.300 0.291 0.000 2.453 165 Y HA 0.068 4.618 4.550 -0.000 0.000 0.326 165 Y C 0.921 176.990 175.900 0.281 0.000 1.186 165 Y CA -0.988 57.261 58.100 0.248 0.000 1.200 165 Y CB 0.889 39.529 38.460 0.300 0.000 1.247 165 Y HN 0.629 nan 8.280 nan 0.000 0.482 166 D N 0.286 120.914 120.400 0.381 0.000 2.496 166 D HA 0.310 4.950 4.640 -0.000 0.000 0.283 166 D C 0.965 177.406 176.300 0.236 0.000 1.214 166 D CA -0.303 53.868 54.000 0.285 0.000 1.089 166 D CB -0.050 40.877 40.800 0.211 0.000 1.141 166 D HN 0.514 nan 8.370 nan 0.000 0.580 167 A N -1.046 121.859 122.820 0.141 0.000 2.172 167 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 167 A C 1.952 179.635 177.584 0.165 0.000 1.154 167 A CA 1.388 53.479 52.037 0.090 0.000 0.701 167 A CB -0.722 18.303 19.000 0.042 0.000 0.789 167 A HN 0.351 nan 8.150 nan 0.000 0.465 168 S N -2.254 113.564 115.700 0.195 0.000 2.523 168 S HA 0.376 4.846 4.470 -0.000 0.000 0.217 168 S C 1.339 176.063 174.600 0.208 0.000 0.996 168 S CA 1.085 59.394 58.200 0.182 0.000 0.921 168 S CB -0.132 63.146 63.200 0.130 0.000 0.829 168 S HN 1.619 nan 8.310 nan 0.000 0.495 169 G N 1.795 110.759 108.800 0.273 0.000 2.162 169 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 169 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 169 G C 0.084 175.140 174.900 0.259 0.000 0.976 169 G CA 0.093 45.301 45.100 0.181 0.000 0.655 169 G HN 0.518 nan 8.290 nan 0.000 0.533 170 R N -0.534 120.127 120.500 0.268 0.000 2.582 170 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 170 R C -0.015 176.436 176.300 0.252 0.000 1.078 170 R CA -0.481 55.746 56.100 0.213 0.000 1.127 170 R CB 1.021 31.380 30.300 0.099 0.000 1.038 170 R HN 0.275 nan 8.270 nan 0.000 0.500 171 I N 2.413 123.054 120.570 0.118 0.000 2.336 171 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 171 I C 0.955 176.966 176.117 -0.176 0.000 0.991 171 I CA -0.106 61.142 61.300 -0.087 0.000 1.227 171 I CB 0.779 38.720 38.000 -0.098 0.000 1.366 171 I HN 0.620 nan 8.210 nan 0.000 0.466 172 R N 5.344 125.658 120.500 -0.311 0.000 2.383 172 R HA 0.381 4.721 4.340 -0.000 0.000 0.205 172 R C -0.038 176.084 176.300 -0.298 0.000 0.875 172 R CA -0.171 55.679 56.100 -0.417 0.000 1.039 172 R CB 0.277 30.001 30.300 -0.959 0.000 1.267 172 R HN 0.366 nan 8.270 nan 0.000 0.635 173 K N 0.726 120.993 120.400 -0.221 0.000 2.422 173 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 173 K C -0.349 176.241 176.600 -0.018 0.000 0.933 173 K CA 0.288 56.531 56.287 -0.073 0.000 0.798 173 K CB 2.585 35.069 32.500 -0.027 0.000 1.238 173 K HN 0.279 nan 8.250 nan 0.000 0.428 174 G N 3.318 112.116 108.800 -0.003 0.000 2.527 174 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.227 174 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.227 174 G C -2.151 172.682 174.900 -0.111 0.000 1.291 174 G CA -0.504 44.587 45.100 -0.016 0.000 0.904 174 G HN 0.475 nan 8.290 nan 0.000 0.577 175 P HA 0.407 nan 4.420 nan 0.000 0.230 175 P C 0.845 177.982 177.300 -0.273 0.000 1.168 175 P CA 1.437 64.324 63.100 -0.354 0.000 0.793 175 P CB 0.130 31.326 31.700 -0.840 0.000 0.851 176 A N 1.722 124.425 122.820 -0.196 0.000 2.409 176 A HA 0.317 4.637 4.320 -0.000 0.000 0.267 176 A C -1.246 176.356 177.584 0.031 0.000 1.127 176 A CA -1.035 51.000 52.037 -0.004 0.000 0.795 176 A CB 0.036 19.087 19.000 0.086 0.000 1.061 176 A HN 0.065 nan 8.150 nan 0.000 0.502 177 P HA 0.047 nan 4.420 nan 0.000 0.221 177 P C 0.139 177.473 177.300 0.056 0.000 1.155 177 P CA 0.887 64.018 63.100 0.052 0.000 0.812 177 P CB 0.252 31.987 31.700 0.059 0.000 0.801 178 L N -0.787 120.487 121.223 0.086 0.000 2.301 178 L HA 0.394 4.734 4.340 -0.000 0.000 0.264 178 L C 0.276 177.229 176.870 0.137 0.000 1.016 178 L CA -1.304 53.589 54.840 0.088 0.000 0.821 178 L CB 1.208 43.308 42.059 0.069 0.000 1.346 178 L HN -0.269 nan 8.230 nan 0.000 0.429 179 N N 0.958 119.730 118.700 0.121 0.000 2.441 179 N HA 0.208 4.948 4.740 -0.000 0.000 0.251 179 N C -0.408 175.162 175.510 0.100 0.000 1.242 179 N CA -0.081 53.055 53.050 0.144 0.000 0.898 179 N CB 0.393 38.945 38.487 0.109 0.000 1.100 179 N HN 0.356 nan 8.380 nan 0.000 0.443 180 L N 1.086 122.338 121.223 0.049 0.000 2.514 180 L HA -0.032 4.308 4.340 -0.000 0.000 0.280 180 L C 1.204 178.073 176.870 -0.003 0.000 1.223 180 L CA 0.417 55.215 54.840 -0.070 0.000 0.864 180 L CB 0.267 42.180 42.059 -0.244 0.000 1.118 180 L HN 0.373 nan 8.230 nan 0.000 0.494 181 E N 2.402 122.594 120.200 -0.013 0.000 2.238 181 E HA 0.042 4.392 4.350 -0.000 0.000 0.264 181 E C -0.784 175.861 176.600 0.075 0.000 1.136 181 E CA -0.249 56.169 56.400 0.030 0.000 0.929 181 E CB 0.748 30.458 29.700 0.016 0.000 1.010 181 E HN 0.250 nan 8.360 nan 0.000 0.440 182 V N 7.351 127.331 119.914 0.110 0.000 2.508 182 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 182 V C -1.712 174.485 176.094 0.172 0.000 1.041 182 V CA -1.081 61.332 62.300 0.188 0.000 1.016 182 V CB 0.803 32.743 31.823 0.195 0.000 0.984 182 V HN 0.612 nan 8.190 nan 0.000 0.478 183 P HA 0.352 nan 4.420 nan 0.000 0.284 183 P C -0.540 176.782 177.300 0.036 0.000 1.292 183 P CA -0.728 62.487 63.100 0.191 0.000 0.800 183 P CB 0.541 32.394 31.700 0.254 0.000 1.188 184 S N 0.197 115.896 115.700 -0.003 0.000 2.516 184 S HA 0.353 4.823 4.470 -0.000 0.000 0.282 184 S C -0.590 173.976 174.600 -0.056 0.000 1.286 184 S CA 0.271 58.401 58.200 -0.116 0.000 1.066 184 S CB -1.078 62.095 63.200 -0.045 0.000 0.884 184 S HN 0.409 nan 8.310 nan 0.000 0.491 185 Y N 0.235 120.483 120.300 -0.088 0.000 2.581 185 Y HA 0.758 5.308 4.550 -0.000 0.000 0.337 185 Y C -0.817 174.990 175.900 -0.156 0.000 1.108 185 Y CA -1.543 56.452 58.100 -0.176 0.000 1.033 185 Y CB 0.880 39.201 38.460 -0.232 0.000 1.318 185 Y HN 0.570 nan 8.280 nan 0.000 0.459 186 E N 0.959 121.146 120.200 -0.021 0.000 2.429 186 E HA 0.675 5.025 4.350 -0.000 0.000 0.276 186 E C -2.151 174.307 176.600 -0.238 0.000 0.953 186 E CA -0.933 55.453 56.400 -0.024 0.000 0.787 186 E CB 2.077 31.783 29.700 0.010 0.000 1.307 186 E HN 0.426 nan 8.360 nan 0.000 0.458 187 F N 0.624 120.581 119.950 0.012 0.000 2.420 187 F HA 0.406 4.933 4.527 -0.000 0.000 0.342 187 F C 0.972 176.753 175.800 -0.031 0.000 1.113 187 F CA -0.308 57.669 58.000 -0.038 0.000 1.059 187 F CB 2.230 41.204 39.000 -0.043 0.000 1.128 187 F HN 0.657 nan 8.300 nan 0.000 0.475 188 T N -1.918 112.700 114.554 0.107 0.000 3.056 188 T HA 0.139 4.489 4.350 -0.000 0.000 0.243 188 T C 0.672 175.398 174.700 0.044 0.000 0.995 188 T CA 0.518 62.645 62.100 0.045 0.000 1.091 188 T CB 0.140 69.002 68.868 -0.010 0.000 0.990 188 T HN 0.540 nan 8.240 nan 0.000 0.464 189 S N 1.868 117.596 115.700 0.047 0.000 3.132 189 S HA 0.337 4.807 4.470 -0.000 0.000 0.322 189 S C 0.448 175.078 174.600 0.049 0.000 1.124 189 S CA 0.066 58.289 58.200 0.038 0.000 0.906 189 S CB 0.970 64.179 63.200 0.014 0.000 1.349 189 S HN 0.262 nan 8.310 nan 0.000 0.686 190 D N 0.296 120.709 120.400 0.022 0.000 2.219 190 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 190 D C 1.025 177.331 176.300 0.009 0.000 0.970 190 D CA 1.625 55.631 54.000 0.010 0.000 0.851 190 D CB -0.509 40.294 40.800 0.005 0.000 0.943 190 D HN 0.693 nan 8.370 nan 0.000 0.488 191 D N -1.036 119.367 120.400 0.004 0.000 2.323 191 D HA 0.058 4.698 4.640 -0.000 0.000 0.218 191 D C 0.827 177.096 176.300 -0.052 0.000 0.973 191 D CA 0.246 54.233 54.000 -0.021 0.000 0.890 191 D CB 0.100 40.887 40.800 -0.022 0.000 1.011 191 D HN 0.162 nan 8.370 nan 0.000 0.499 192 M N 0.827 120.400 119.600 -0.045 0.000 2.602 192 M HA 0.477 4.957 4.480 -0.000 0.000 0.312 192 M C -1.715 174.483 176.300 -0.170 0.000 1.181 192 M CA -1.177 54.053 55.300 -0.116 0.000 0.910 192 M CB 3.452 35.986 32.600 -0.111 0.000 1.723 192 M HN -0.068 nan 8.290 nan 0.000 0.459 193 V N 4.200 123.922 119.914 -0.320 0.000 2.638 193 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 193 V C -1.492 174.354 176.094 -0.413 0.000 1.052 193 V CA -0.509 61.480 62.300 -0.518 0.000 0.885 193 V CB 2.109 33.419 31.823 -0.855 0.000 0.999 193 V HN 0.735 nan 8.190 nan 0.000 0.424 194 I N 6.632 126.983 120.570 -0.365 0.000 2.406 194 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 194 I C -0.480 175.453 176.117 -0.305 0.000 0.999 194 I CA -0.465 60.653 61.300 -0.302 0.000 1.124 194 I CB 2.051 39.928 38.000 -0.205 0.000 1.289 194 I HN 0.338 nan 8.210 nan 0.000 0.441 195 V N 5.630 125.301 119.914 -0.404 0.000 2.378 195 V HA 0.979 5.099 4.120 -0.000 0.000 0.288 195 V C 0.368 176.176 176.094 -0.477 0.000 1.016 195 V CA -0.291 61.729 62.300 -0.467 0.000 0.840 195 V CB 0.756 32.156 31.823 -0.705 0.000 0.994 195 V HN 1.004 nan 8.190 nan 0.000 0.431 196 G N 0.000 108.710 108.800 -0.150 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 45.167 45.100 0.111 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925