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 2a06_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 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 2 H N 2.256 121.329 119.070 0.004 0.000 2.521 2 H HA -0.017 4.539 4.556 0.000 0.000 0.286 2 H C 1.528 176.860 175.328 0.007 0.000 1.034 2 H CA 1.823 57.874 56.048 0.006 0.000 1.278 2 H CB -0.905 28.860 29.762 0.005 0.000 1.386 2 H HN 0.652 nan 8.280 nan 0.000 0.567 3 T N -1.661 112.557 114.554 -0.561 0.000 3.163 3 T HA -0.060 4.290 4.350 0.000 0.000 0.260 3 T C 0.997 175.609 174.700 -0.146 0.000 1.156 3 T CA 0.698 62.574 62.100 -0.373 0.000 1.072 3 T CB -0.077 68.573 68.868 -0.362 0.000 0.937 3 T HN 0.204 nan 8.240 nan 0.000 0.528 4 D N 0.893 121.236 120.400 -0.094 0.000 2.348 4 D HA 0.212 4.852 4.640 0.000 0.000 0.211 4 D C 0.536 176.826 176.300 -0.017 0.000 0.998 4 D CA 0.082 54.056 54.000 -0.043 0.000 0.873 4 D CB 0.042 40.826 40.800 -0.027 0.000 0.925 4 D HN 0.485 nan 8.370 nan 0.000 0.524 5 I N 1.518 122.086 120.570 -0.003 0.000 2.517 5 I HA 0.016 4.186 4.170 0.000 0.000 0.285 5 I C 0.616 176.746 176.117 0.022 0.000 1.106 5 I CA 0.318 61.632 61.300 0.023 0.000 1.402 5 I CB 0.492 38.524 38.000 0.054 0.000 1.399 5 I HN -0.359 nan 8.210 nan 0.000 0.535 6 K N 5.645 126.058 120.400 0.022 0.000 2.427 6 K HA 0.487 4.807 4.320 0.000 0.000 0.252 6 K C -1.083 175.540 176.600 0.038 0.000 0.931 6 K CA -0.739 55.563 56.287 0.026 0.000 0.793 6 K CB 2.040 34.548 32.500 0.013 0.000 1.211 6 K HN 0.272 nan 8.250 nan 0.000 0.426 7 V N 5.068 125.018 119.914 0.061 0.000 2.655 7 V HA 0.092 4.212 4.120 0.000 0.000 0.300 7 V C -1.941 174.191 176.094 0.063 0.000 1.044 7 V CA -1.020 61.338 62.300 0.097 0.000 1.095 7 V CB 0.471 32.386 31.823 0.153 0.000 0.952 7 V HN 0.784 nan 8.190 nan 0.000 0.485 8 P HA 0.175 nan 4.420 nan 0.000 0.274 8 P C -0.703 176.512 177.300 -0.142 0.000 1.246 8 P CA -0.510 62.520 63.100 -0.116 0.000 0.795 8 P CB 0.367 31.923 31.700 -0.240 0.000 1.006 9 D N -0.092 120.236 120.400 -0.121 0.000 2.424 9 D HA 0.049 4.689 4.640 0.000 0.000 0.244 9 D C -0.505 175.712 176.300 -0.137 0.000 1.134 9 D CA 0.408 54.382 54.000 -0.044 0.000 0.881 9 D CB 0.042 40.828 40.800 -0.023 0.000 1.191 9 D HN 0.193 nan 8.370 nan 0.000 0.445 10 F N 1.232 121.238 119.950 0.094 0.000 2.729 10 F HA 0.092 4.619 4.527 0.000 0.000 0.315 10 F C 2.275 178.167 175.800 0.153 0.000 1.102 10 F CA -0.050 58.051 58.000 0.169 0.000 1.204 10 F CB 0.051 39.123 39.000 0.120 0.000 1.052 10 F HN 0.461 nan 8.300 nan 0.000 0.551 11 S N -0.693 115.133 115.700 0.209 0.000 2.423 11 S HA -0.301 4.169 4.470 0.000 0.000 0.238 11 S C 1.745 176.394 174.600 0.082 0.000 1.028 11 S CA 2.066 60.343 58.200 0.127 0.000 1.000 11 S CB -0.464 62.777 63.200 0.068 0.000 0.797 11 S HN 0.407 nan 8.310 nan 0.000 0.487 12 D N -0.485 119.935 120.400 0.033 0.000 2.312 12 D HA 0.010 4.650 4.640 0.000 0.000 0.211 12 D C 0.968 177.146 176.300 -0.202 0.000 0.964 12 D CA 0.758 54.678 54.000 -0.133 0.000 0.877 12 D CB -0.082 40.553 40.800 -0.275 0.000 0.924 12 D HN 0.635 nan 8.370 nan 0.000 0.515 13 Y N -0.377 119.993 120.300 0.116 0.000 2.444 13 Y HA 0.344 4.894 4.550 0.000 0.000 0.252 13 Y C 0.685 176.634 175.900 0.081 0.000 1.091 13 Y CA -0.275 57.894 58.100 0.116 0.000 1.276 13 Y CB 0.266 38.845 38.460 0.200 0.000 1.170 13 Y HN -0.334 nan 8.280 nan 0.000 0.517 14 R N 1.685 122.321 120.500 0.227 0.000 2.590 14 R HA 0.153 4.493 4.340 0.000 0.000 0.274 14 R C 0.130 176.484 176.300 0.090 0.000 1.061 14 R CA -0.247 55.933 56.100 0.134 0.000 1.081 14 R CB 0.455 30.824 30.300 0.116 0.000 0.984 14 R HN 0.113 nan 8.270 nan 0.000 0.448 15 R N 3.299 123.841 120.500 0.070 0.000 2.679 15 R HA -0.020 4.320 4.340 0.000 0.000 0.268 15 R C -1.554 174.779 176.300 0.054 0.000 1.044 15 R CA -1.271 54.866 56.100 0.061 0.000 1.105 15 R CB 0.097 30.431 30.300 0.057 0.000 0.989 15 R HN 0.436 nan 8.270 nan 0.000 0.447 16 P HA -0.228 nan 4.420 nan 0.000 0.216 16 P C 0.685 178.007 177.300 0.037 0.000 1.150 16 P CA 1.280 64.404 63.100 0.040 0.000 0.843 16 P CB 0.134 31.856 31.700 0.037 0.000 0.787 17 E N 0.010 120.233 120.200 0.040 0.000 2.516 17 E HA -0.060 4.290 4.350 0.000 0.000 0.199 17 E C 1.015 177.634 176.600 0.031 0.000 1.069 17 E CA 0.953 57.373 56.400 0.034 0.000 0.876 17 E CB -0.704 29.017 29.700 0.037 0.000 0.843 17 E HN 0.283 nan 8.360 nan 0.000 0.530 18 V N -2.661 117.274 119.914 0.034 0.000 3.078 18 V HA 0.279 4.399 4.120 0.000 0.000 0.344 18 V C 1.526 177.643 176.094 0.037 0.000 1.409 18 V CA -0.388 61.931 62.300 0.031 0.000 1.146 18 V CB -0.547 31.292 31.823 0.027 0.000 1.126 18 V HN 0.031 nan 8.190 nan 0.000 0.513 19 L N -0.035 121.211 121.223 0.038 0.000 2.240 19 L HA 0.202 4.542 4.340 0.000 0.000 0.211 19 L C 1.104 177.996 176.870 0.035 0.000 1.106 19 L CA 1.085 55.950 54.840 0.042 0.000 0.793 19 L CB 0.044 42.125 42.059 0.037 0.000 0.927 19 L HN 0.387 nan 8.230 nan 0.000 0.446 20 D N -0.348 120.069 120.400 0.028 0.000 2.352 20 D HA 0.001 4.641 4.640 0.000 0.000 0.245 20 D C 1.224 177.539 176.300 0.024 0.000 1.224 20 D CA 0.060 54.074 54.000 0.024 0.000 0.879 20 D CB 1.324 42.135 40.800 0.019 0.000 1.057 20 D HN 0.047 nan 8.370 nan 0.000 0.491 21 S N 1.437 117.152 115.700 0.026 0.000 2.547 21 S HA -0.143 4.327 4.470 0.000 0.000 0.235 21 S C 1.436 176.048 174.600 0.020 0.000 0.980 21 S CA 1.019 59.234 58.200 0.026 0.000 0.941 21 S CB -0.376 62.842 63.200 0.029 0.000 0.763 21 S HN 0.491 nan 8.310 nan 0.000 0.532 22 T N -1.303 113.262 114.554 0.017 0.000 3.186 22 T HA 0.376 4.726 4.350 0.000 0.000 0.257 22 T C 0.100 174.807 174.700 0.012 0.000 1.029 22 T CA -0.616 61.492 62.100 0.013 0.000 0.916 22 T CB -0.039 68.837 68.868 0.012 0.000 1.041 22 T HN 0.057 nan 8.240 nan 0.000 0.562 23 K N 1.407 121.815 120.400 0.013 0.000 2.371 23 K HA 0.507 4.827 4.320 0.000 0.000 0.251 23 K C -0.560 176.047 176.600 0.012 0.000 0.934 23 K CA -0.559 55.735 56.287 0.012 0.000 0.798 23 K CB 2.140 34.647 32.500 0.013 0.000 1.204 23 K HN 0.152 nan 8.250 nan 0.000 0.427 24 S N 0.558 116.264 115.700 0.009 0.000 2.549 24 S HA 0.073 4.543 4.470 0.000 0.000 0.279 24 S C 0.639 175.245 174.600 0.009 0.000 1.321 24 S CA -0.155 58.050 58.200 0.008 0.000 1.054 24 S CB 0.422 63.625 63.200 0.006 0.000 0.899 24 S HN 0.491 nan 8.310 nan 0.000 0.497 25 S N 3.918 119.623 115.700 0.009 0.000 2.558 25 S HA 0.107 4.577 4.470 0.000 0.000 0.217 25 S C 1.579 176.184 174.600 0.008 0.000 0.975 25 S CA 0.025 58.231 58.200 0.010 0.000 0.912 25 S CB -0.035 63.170 63.200 0.008 0.000 0.776 25 S HN 0.730 nan 8.310 nan 0.000 0.526 26 K N 1.446 121.850 120.400 0.006 0.000 2.211 26 K HA -0.066 4.254 4.320 0.000 0.000 0.203 26 K C 1.613 178.216 176.600 0.005 0.000 1.050 26 K CA 0.926 57.216 56.287 0.004 0.000 0.945 26 K CB -0.001 32.500 32.500 0.001 0.000 0.732 26 K HN 0.482 nan 8.250 nan 0.000 0.451 27 E N -0.121 120.083 120.200 0.007 0.000 2.265 27 E HA -0.129 4.221 4.350 0.000 0.000 0.196 27 E C 1.452 178.058 176.600 0.010 0.000 0.996 27 E CA 1.365 57.769 56.400 0.007 0.000 0.832 27 E CB 0.088 29.792 29.700 0.007 0.000 0.756 27 E HN 0.259 nan 8.360 nan 0.000 0.491 28 S N -0.281 115.427 115.700 0.014 0.000 2.603 28 S HA 0.047 4.517 4.470 0.000 0.000 0.232 28 S C 1.794 176.410 174.600 0.026 0.000 1.016 28 S CA 0.158 58.371 58.200 0.021 0.000 0.976 28 S CB 0.421 63.636 63.200 0.026 0.000 0.921 28 S HN 0.191 nan 8.310 nan 0.000 0.516 29 S N 2.306 118.017 115.700 0.018 0.000 2.382 29 S HA -0.147 4.323 4.470 0.000 0.000 0.228 29 S C 1.603 176.216 174.600 0.022 0.000 1.027 29 S CA 1.202 59.413 58.200 0.018 0.000 0.991 29 S CB -0.602 62.603 63.200 0.008 0.000 0.823 29 S HN 0.635 nan 8.310 nan 0.000 0.469 30 E N 1.618 121.827 120.200 0.015 0.000 2.051 30 E HA -0.012 4.338 4.350 0.000 0.000 0.192 30 E C 2.505 179.124 176.600 0.032 0.000 0.991 30 E CA 1.100 57.506 56.400 0.011 0.000 0.799 30 E CB -0.453 29.247 29.700 -0.001 0.000 0.748 30 E HN 0.715 nan 8.360 nan 0.000 0.449 31 A N 1.378 124.221 122.820 0.038 0.000 1.877 31 A HA -0.187 4.133 4.320 0.000 0.000 0.216 31 A C 2.062 179.713 177.584 0.112 0.000 1.186 31 A CA 1.343 53.415 52.037 0.058 0.000 0.620 31 A CB -0.415 18.610 19.000 0.042 0.000 0.822 31 A HN 0.062 nan 8.150 nan 0.000 0.443 32 R N -0.368 120.193 120.500 0.101 0.000 2.091 32 R HA -0.135 4.205 4.340 0.000 0.000 0.238 32 R C 2.216 178.591 176.300 0.125 0.000 1.136 32 R CA 1.811 57.985 56.100 0.124 0.000 0.959 32 R CB -0.250 30.094 30.300 0.073 0.000 0.856 32 R HN 0.499 nan 8.270 nan 0.000 0.437 33 K N -0.658 119.797 120.400 0.092 0.000 2.116 33 K HA -0.021 4.299 4.320 0.000 0.000 0.203 33 K C 2.155 178.848 176.600 0.155 0.000 1.052 33 K CA 1.031 57.373 56.287 0.092 0.000 0.952 33 K CB -0.120 32.409 32.500 0.049 0.000 0.729 33 K HN 0.259 nan 8.250 nan 0.000 0.446 34 G N 1.209 110.097 108.800 0.147 0.000 2.440 34 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 34 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 34 G C 1.315 176.405 174.900 0.316 0.000 1.154 34 G CA 0.522 45.738 45.100 0.194 0.000 0.767 34 G HN 0.269 nan 8.290 nan 0.000 0.552 35 F N 1.687 121.688 119.950 0.085 0.000 2.025 35 F HA -0.209 4.318 4.527 0.000 0.000 0.297 35 F C 3.035 178.872 175.800 0.062 0.000 1.132 35 F CA 1.473 59.511 58.000 0.062 0.000 1.191 35 F CB -0.050 38.973 39.000 0.039 0.000 0.963 35 F HN 0.204 nan 8.300 nan 0.000 0.481 36 S N -0.419 115.381 115.700 0.166 0.000 2.387 36 S HA -0.319 4.151 4.470 0.000 0.000 0.230 36 S C 1.517 176.166 174.600 0.082 0.000 1.035 36 S CA 1.741 59.943 58.200 0.003 0.000 1.014 36 S CB -0.894 62.294 63.200 -0.019 0.000 0.836 36 S HN 0.670 nan 8.310 nan 0.000 0.466 37 Y N 1.427 121.763 120.300 0.061 0.000 2.439 37 Y HA 0.036 4.586 4.550 0.000 0.000 0.292 37 Y C 1.905 177.843 175.900 0.063 0.000 1.130 37 Y CA 0.608 58.737 58.100 0.048 0.000 1.254 37 Y CB -0.201 38.285 38.460 0.043 0.000 1.000 37 Y HN 0.181 nan 8.280 nan 0.000 0.554 38 L N -0.683 120.565 121.223 0.042 0.000 2.072 38 L HA -0.070 4.270 4.340 0.000 0.000 0.205 38 L C 2.225 179.055 176.870 -0.066 0.000 1.079 38 L CA 1.427 56.256 54.840 -0.019 0.000 0.752 38 L CB -0.939 41.214 42.059 0.156 0.000 0.906 38 L HN 0.119 nan 8.230 nan 0.000 0.436 39 V N -0.523 119.403 119.914 0.020 0.000 2.287 39 V HA -0.336 3.784 4.120 0.000 0.000 0.248 39 V C 2.481 178.524 176.094 -0.085 0.000 1.053 39 V CA 2.365 64.659 62.300 -0.011 0.000 1.027 39 V CB -1.187 30.622 31.823 -0.023 0.000 0.646 39 V HN 0.534 nan 8.190 nan 0.000 0.447 40 T N 0.216 114.688 114.554 -0.136 0.000 2.708 40 T HA -0.156 4.194 4.350 0.000 0.000 0.266 40 T C 2.063 176.648 174.700 -0.193 0.000 1.037 40 T CA 1.663 63.674 62.100 -0.149 0.000 1.146 40 T CB -0.457 68.328 68.868 -0.138 0.000 0.865 40 T HN 0.581 nan 8.240 nan 0.000 0.435 41 A N 1.267 123.878 122.820 -0.349 0.000 1.877 41 A HA -0.138 4.183 4.320 0.000 0.000 0.216 41 A C 2.559 180.053 177.584 -0.150 0.000 1.186 41 A CA 2.155 54.011 52.037 -0.302 0.000 0.620 41 A CB -1.263 17.450 19.000 -0.478 0.000 0.822 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 T N -0.401 114.077 114.554 -0.127 0.000 2.821 42 T HA -0.097 4.253 4.350 0.000 0.000 0.267 42 T C 1.966 176.638 174.700 -0.047 0.000 1.046 42 T CA 1.827 63.887 62.100 -0.067 0.000 1.139 42 T CB -0.455 68.386 68.868 -0.045 0.000 0.871 42 T HN 0.548 nan 8.240 nan 0.000 0.454 43 T N 1.719 116.242 114.554 -0.052 0.000 2.777 43 T HA -0.094 4.256 4.350 0.000 0.000 0.266 43 T C 2.281 176.968 174.700 -0.022 0.000 1.040 43 T CA 1.488 63.568 62.100 -0.032 0.000 1.141 43 T CB -0.567 68.280 68.868 -0.036 0.000 0.868 43 T HN 0.383 nan 8.240 nan 0.000 0.444 44 T N 1.622 116.154 114.554 -0.036 0.000 2.788 44 T HA -0.045 4.305 4.350 0.000 0.000 0.268 44 T C 2.123 176.823 174.700 -0.000 0.000 1.044 44 T CA 0.738 62.826 62.100 -0.021 0.000 1.139 44 T CB -0.383 68.465 68.868 -0.033 0.000 0.867 44 T HN 0.138 nan 8.240 nan 0.000 0.454 45 V N 1.215 121.126 119.914 -0.005 0.000 2.453 45 V HA -0.027 4.094 4.120 0.000 0.000 0.247 45 V C 2.823 178.948 176.094 0.051 0.000 1.048 45 V CA 1.840 64.152 62.300 0.019 0.000 1.049 45 V CB -1.186 30.637 31.823 0.001 0.000 0.672 45 V HN 0.573 nan 8.190 nan 0.000 0.457 46 G N -0.192 108.625 108.800 0.028 0.000 2.418 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 46 G C 1.643 176.608 174.900 0.107 0.000 1.158 46 G CA 1.268 46.398 45.100 0.050 0.000 0.771 46 G HN 0.391 nan 8.290 nan 0.000 0.545 47 V N 1.340 121.291 119.914 0.062 0.000 2.515 47 V HA -0.044 4.076 4.120 0.000 0.000 0.250 47 V C 3.237 179.365 176.094 0.056 0.000 1.058 47 V CA 1.771 64.103 62.300 0.054 0.000 1.064 47 V CB -0.560 31.276 31.823 0.022 0.000 0.675 47 V HN 0.474 nan 8.190 nan 0.000 0.461 48 A N -0.619 122.237 122.820 0.061 0.000 1.898 48 A HA -0.235 4.085 4.320 0.000 0.000 0.216 48 A C 2.150 179.774 177.584 0.066 0.000 1.181 48 A CA 1.855 53.921 52.037 0.048 0.000 0.620 48 A CB -0.731 18.296 19.000 0.045 0.000 0.819 48 A HN 0.635 nan 8.150 nan 0.000 0.442 49 Y N 0.787 121.085 120.300 -0.003 0.000 2.097 49 Y HA -0.155 4.395 4.550 0.000 0.000 0.282 49 Y C 2.611 178.513 175.900 0.004 0.000 1.152 49 Y CA 1.652 59.753 58.100 0.001 0.000 1.136 49 Y CB -0.577 37.883 38.460 0.000 0.000 0.975 49 Y HN 0.297 nan 8.280 nan 0.000 0.498 50 A N 0.742 123.603 122.820 0.067 0.000 1.877 50 A HA -0.123 4.197 4.320 0.000 0.000 0.216 50 A C 2.438 179.974 177.584 -0.079 0.000 1.186 50 A CA 2.098 54.118 52.037 -0.027 0.000 0.620 50 A CB -1.611 17.439 19.000 0.084 0.000 0.822 50 A HN 0.673 nan 8.150 nan 0.000 0.443 51 A N 0.018 122.813 122.820 -0.041 0.000 1.902 51 A HA -0.187 4.133 4.320 0.000 0.000 0.217 51 A C 2.174 179.717 177.584 -0.068 0.000 1.181 51 A CA 2.056 54.064 52.037 -0.048 0.000 0.623 51 A CB -0.502 18.479 19.000 -0.032 0.000 0.818 51 A HN 0.570 nan 8.150 nan 0.000 0.443 52 K N -0.272 120.076 120.400 -0.086 0.000 2.032 52 K HA -0.221 4.099 4.320 0.000 0.000 0.209 52 K C 1.677 178.206 176.600 -0.120 0.000 1.048 52 K CA 1.729 57.961 56.287 -0.092 0.000 0.927 52 K CB -0.386 32.058 32.500 -0.094 0.000 0.712 52 K HN 0.463 nan 8.250 nan 0.000 0.441 53 N N 0.769 119.342 118.700 -0.211 0.000 2.058 53 N HA -0.146 4.594 4.740 0.000 0.000 0.191 53 N C 2.048 177.522 175.510 -0.060 0.000 1.037 53 N CA 1.647 54.583 53.050 -0.191 0.000 0.848 53 N CB -0.455 37.839 38.487 -0.322 0.000 1.021 53 N HN 0.042 nan 8.380 nan 0.000 0.422 54 V N 1.380 121.279 119.914 -0.025 0.000 2.332 54 V HA -0.186 3.935 4.120 0.000 0.000 0.248 54 V C 2.564 178.756 176.094 0.163 0.000 1.055 54 V CA 1.296 63.652 62.300 0.093 0.000 1.038 54 V CB -0.656 31.201 31.823 0.057 0.000 0.651 54 V HN 0.060 nan 8.190 nan 0.000 0.450 55 V N 1.086 121.023 119.914 0.037 0.000 2.295 55 V HA -0.235 3.885 4.120 0.000 0.000 0.246 55 V C 2.742 178.889 176.094 0.088 0.000 1.049 55 V CA 2.361 64.679 62.300 0.030 0.000 1.024 55 V CB -0.810 30.996 31.823 -0.028 0.000 0.648 55 V HN 0.783 nan 8.190 nan 0.000 0.447 56 S N -0.571 115.154 115.700 0.041 0.000 2.423 56 S HA -0.266 4.204 4.470 0.000 0.000 0.231 56 S C 1.868 176.496 174.600 0.045 0.000 1.014 56 S CA 1.481 59.698 58.200 0.029 0.000 0.965 56 S CB -0.420 62.774 63.200 -0.010 0.000 0.785 56 S HN 0.690 nan 8.310 nan 0.000 0.495 57 Q N -0.152 119.688 119.800 0.068 0.000 2.079 57 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 57 Q C 1.767 177.763 176.000 -0.006 0.000 0.974 57 Q CA 1.581 57.392 55.803 0.014 0.000 0.840 57 Q CB -0.334 28.399 28.738 -0.008 0.000 0.898 57 Q HN 0.621 nan 8.270 nan 0.000 0.430 58 F N -0.255 119.676 119.950 -0.033 0.000 2.134 58 F HA -0.199 4.328 4.527 0.000 0.000 0.299 58 F C 2.240 178.024 175.800 -0.026 0.000 1.097 58 F CA 0.808 58.791 58.000 -0.027 0.000 1.264 58 F CB -0.410 38.575 39.000 -0.026 0.000 1.001 58 F HN -0.117 nan 8.300 nan 0.000 0.479 59 V N -1.314 118.695 119.914 0.158 0.000 2.427 59 V HA -0.275 3.845 4.120 0.000 0.000 0.248 59 V C 2.491 178.602 176.094 0.028 0.000 1.051 59 V CA 2.039 64.384 62.300 0.074 0.000 1.048 59 V CB -0.707 31.144 31.823 0.046 0.000 0.666 59 V HN 0.400 nan 8.190 nan 0.000 0.456 60 S N 0.462 116.169 115.700 0.012 0.000 2.402 60 S HA -0.166 4.304 4.470 0.000 0.000 0.229 60 S C 2.252 176.831 174.600 -0.035 0.000 1.021 60 S CA 1.714 59.904 58.200 -0.017 0.000 0.974 60 S CB -0.355 62.830 63.200 -0.025 0.000 0.800 60 S HN 0.821 nan 8.310 nan 0.000 0.484 61 S N 0.633 116.301 115.700 -0.053 0.000 2.442 61 S HA 0.015 4.485 4.470 0.000 0.000 0.236 61 S C 1.719 176.293 174.600 -0.044 0.000 1.007 61 S CA 0.979 59.133 58.200 -0.076 0.000 0.965 61 S CB -0.493 62.625 63.200 -0.137 0.000 0.773 61 S HN 0.593 nan 8.310 nan 0.000 0.504 62 M N 1.461 121.049 119.600 -0.020 0.000 2.541 62 M HA 0.200 4.680 4.480 0.000 0.000 0.252 62 M C 0.478 176.766 176.300 -0.020 0.000 1.125 62 M CA -0.016 55.277 55.300 -0.013 0.000 1.091 62 M CB 0.025 32.627 32.600 0.004 0.000 1.420 62 M HN 0.172 nan 8.290 nan 0.000 0.486 63 S N 0.922 116.608 115.700 -0.024 0.000 2.624 63 S HA 0.460 4.930 4.470 0.000 0.000 0.263 63 S C 0.267 174.846 174.600 -0.034 0.000 1.287 63 S CA -0.859 57.324 58.200 -0.028 0.000 0.990 63 S CB 0.882 64.065 63.200 -0.028 0.000 0.950 63 S HN 0.410 nan 8.310 nan 0.000 0.561 64 A N 2.268 125.065 122.820 -0.038 0.000 2.580 64 A HA 0.282 4.602 4.320 0.000 0.000 0.244 64 A C 0.860 178.419 177.584 -0.041 0.000 1.045 64 A CA -0.173 51.839 52.037 -0.042 0.000 0.761 64 A CB -0.535 18.435 19.000 -0.050 0.000 0.962 64 A HN 0.862 nan 8.150 nan 0.000 0.512 65 S N 2.243 117.919 115.700 -0.040 0.000 2.624 65 S HA 0.489 4.959 4.470 0.000 0.000 0.263 65 S C 1.461 176.038 174.600 -0.038 0.000 1.287 65 S CA -0.222 57.955 58.200 -0.039 0.000 0.990 65 S CB 1.078 64.255 63.200 -0.038 0.000 0.950 65 S HN 1.662 nan 8.310 nan 0.000 0.561 66 A N 1.198 123.997 122.820 -0.035 0.000 1.986 66 A HA -0.180 4.140 4.320 0.000 0.000 0.220 66 A C 1.889 179.454 177.584 -0.032 0.000 1.171 66 A CA 1.773 53.790 52.037 -0.032 0.000 0.640 66 A CB -1.117 17.865 19.000 -0.029 0.000 0.811 66 A HN 0.976 nan 8.150 nan 0.000 0.451 67 D N -0.465 119.917 120.400 -0.031 0.000 2.269 67 D HA -0.058 4.582 4.640 0.000 0.000 0.208 67 D C 1.628 177.907 176.300 -0.035 0.000 0.963 67 D CA 1.265 55.248 54.000 -0.029 0.000 0.864 67 D CB -0.442 40.343 40.800 -0.025 0.000 0.936 67 D HN 0.289 nan 8.370 nan 0.000 0.505 68 V N 0.881 120.770 119.914 -0.042 0.000 2.649 68 V HA -0.044 4.076 4.120 0.000 0.000 0.248 68 V C 2.303 178.359 176.094 -0.064 0.000 1.054 68 V CA 0.614 62.882 62.300 -0.054 0.000 1.073 68 V CB -0.238 31.552 31.823 -0.055 0.000 0.699 68 V HN 0.181 nan 8.190 nan 0.000 0.463 69 L N 0.687 121.877 121.223 -0.055 0.000 2.660 69 L HA 0.307 4.647 4.340 0.000 0.000 0.238 69 L C 0.765 177.606 176.870 -0.049 0.000 1.161 69 L CA 0.045 54.851 54.840 -0.057 0.000 0.937 69 L CB -0.345 41.686 42.059 -0.047 0.000 1.122 69 L HN 0.262 nan 8.230 nan 0.000 0.435 70 A N 2.298 125.091 122.820 -0.045 0.000 2.399 70 A HA 0.677 4.997 4.320 0.000 0.000 0.327 70 A C -0.087 177.479 177.584 -0.028 0.000 1.367 70 A CA -0.412 51.606 52.037 -0.031 0.000 0.842 70 A CB 0.298 19.284 19.000 -0.023 0.000 1.142 70 A HN 0.257 nan 8.150 nan 0.000 0.495 71 M N 1.629 121.214 119.600 -0.026 0.000 2.267 71 M HA 0.632 5.112 4.480 0.000 0.000 0.289 71 M C -0.547 175.765 176.300 0.021 0.000 1.043 71 M CA -0.431 54.848 55.300 -0.034 0.000 0.928 71 M CB 1.738 34.276 32.600 -0.104 0.000 1.613 71 M HN 0.482 nan 8.290 nan 0.000 0.450 72 S N 2.567 118.308 115.700 0.069 0.000 2.718 72 S HA 0.661 5.132 4.470 0.000 0.000 0.292 72 S C -0.047 174.715 174.600 0.269 0.000 1.125 72 S CA -0.913 57.358 58.200 0.118 0.000 1.013 72 S CB 1.467 64.715 63.200 0.079 0.000 1.192 72 S HN 0.779 nan 8.310 nan 0.000 0.535 73 K N -0.292 120.225 120.400 0.196 0.000 2.117 73 K HA 0.558 4.878 4.320 0.000 0.000 0.240 73 K C -0.673 175.962 176.600 0.057 0.000 1.031 73 K CA -0.513 55.884 56.287 0.183 0.000 0.909 73 K CB 0.432 32.955 32.500 0.038 0.000 1.097 73 K HN 0.583 nan 8.250 nan 0.000 0.492 74 I N 0.479 120.909 120.570 -0.233 0.000 2.582 74 I HA 0.162 4.332 4.170 0.000 0.000 0.292 74 I C -1.191 174.701 176.117 -0.375 0.000 1.066 74 I CA -0.529 60.573 61.300 -0.330 0.000 1.053 74 I CB 1.792 39.441 38.000 -0.585 0.000 1.241 74 I HN 0.571 nan 8.210 nan 0.000 0.421 75 E N 7.576 127.600 120.200 -0.292 0.000 2.175 75 E HA 0.553 4.903 4.350 0.000 0.000 0.278 75 E C -1.166 175.213 176.600 -0.368 0.000 0.969 75 E CA -0.593 55.632 56.400 -0.292 0.000 0.796 75 E CB 2.530 32.114 29.700 -0.193 0.000 1.104 75 E HN 0.449 nan 8.360 nan 0.000 0.395 76 I N 2.376 122.697 120.570 -0.415 0.000 2.545 76 I HA 0.230 4.400 4.170 0.000 0.000 0.292 76 I C -0.239 175.672 176.117 -0.342 0.000 1.040 76 I CA -0.829 60.179 61.300 -0.486 0.000 1.068 76 I CB 1.980 39.577 38.000 -0.673 0.000 1.251 76 I HN 0.248 nan 8.210 nan 0.000 0.424 77 K N 5.997 126.245 120.400 -0.252 0.000 2.273 77 K HA 0.340 4.660 4.320 0.000 0.000 0.287 77 K C 0.684 177.206 176.600 -0.130 0.000 1.089 77 K CA -0.291 55.905 56.287 -0.152 0.000 0.909 77 K CB 0.639 33.093 32.500 -0.077 0.000 1.123 77 K HN 0.663 nan 8.250 nan 0.000 0.473 78 L N 2.498 123.594 121.223 -0.211 0.000 2.201 78 L HA -0.185 4.155 4.340 0.000 0.000 0.212 78 L C 2.268 179.173 176.870 0.059 0.000 1.105 78 L CA 1.097 55.770 54.840 -0.277 0.000 0.775 78 L CB -0.428 41.262 42.059 -0.615 0.000 0.913 78 L HN 0.702 nan 8.230 nan 0.000 0.440 79 S N -1.272 114.467 115.700 0.064 0.000 2.399 79 S HA -0.198 4.273 4.470 0.000 0.000 0.231 79 S C 1.520 176.212 174.600 0.154 0.000 1.022 79 S CA 1.160 59.438 58.200 0.131 0.000 0.983 79 S CB -0.337 62.910 63.200 0.078 0.000 0.803 79 S HN 0.419 nan 8.310 nan 0.000 0.480 80 D N 1.245 121.723 120.400 0.129 0.000 2.312 80 D HA 0.142 4.782 4.640 0.000 0.000 0.211 80 D C 0.273 176.684 176.300 0.185 0.000 0.964 80 D CA 0.581 54.663 54.000 0.137 0.000 0.877 80 D CB -0.001 40.869 40.800 0.117 0.000 0.924 80 D HN 0.487 nan 8.370 nan 0.000 0.515 81 I N 2.481 123.215 120.570 0.273 0.000 2.291 81 I HA 0.174 4.344 4.170 0.000 0.000 0.290 81 I C -2.160 174.198 176.117 0.401 0.000 1.050 81 I CA -1.894 59.608 61.300 0.338 0.000 1.245 81 I CB 1.416 39.695 38.000 0.465 0.000 1.405 81 I HN -0.340 nan 8.210 nan 0.000 0.478 82 P HA 0.093 nan 4.420 nan 0.000 0.274 82 P C -0.329 176.927 177.300 -0.074 0.000 1.264 82 P CA -0.339 62.819 63.100 0.096 0.000 0.795 82 P CB 0.541 32.252 31.700 0.018 0.000 1.064 83 E N -0.615 119.327 120.200 -0.429 0.000 2.345 83 E HA 0.317 4.667 4.350 0.000 0.000 0.259 83 E C 0.996 177.413 176.600 -0.304 0.000 1.117 83 E CA 0.105 56.061 56.400 -0.740 0.000 0.913 83 E CB 0.017 29.255 29.700 -0.770 0.000 1.057 83 E HN 0.733 nan 8.360 nan 0.000 0.432 84 G N 1.363 110.015 108.800 -0.246 0.000 2.186 84 G HA2 -0.304 3.656 3.960 0.000 0.000 0.266 84 G HA3 -0.304 3.656 3.960 0.000 0.000 0.266 84 G C 0.278 175.114 174.900 -0.107 0.000 0.982 84 G CA 0.814 45.825 45.100 -0.149 0.000 0.670 84 G HN 0.293 nan 8.290 nan 0.000 0.533 85 K N 0.231 120.586 120.400 -0.076 0.000 2.292 85 K HA 0.423 4.743 4.320 0.000 0.000 0.257 85 K C -0.860 175.738 176.600 -0.003 0.000 0.940 85 K CA -0.796 55.467 56.287 -0.039 0.000 0.811 85 K CB 0.976 33.471 32.500 -0.009 0.000 1.120 85 K HN 0.169 nan 8.250 nan 0.000 0.428 86 N N 3.631 122.294 118.700 -0.061 0.000 2.424 86 N HA 0.261 5.001 4.740 0.000 0.000 0.271 86 N C -1.099 174.339 175.510 -0.120 0.000 0.985 86 N CA -0.510 52.489 53.050 -0.085 0.000 0.921 86 N CB 0.720 39.083 38.487 -0.207 0.000 1.149 86 N HN 0.392 nan 8.380 nan 0.000 0.492 87 M N 3.754 123.311 119.600 -0.071 0.000 2.364 87 M HA 0.667 5.147 4.480 0.000 0.000 0.334 87 M C -1.317 174.806 176.300 -0.295 0.000 1.107 87 M CA -0.704 54.467 55.300 -0.215 0.000 0.988 87 M CB 1.664 34.153 32.600 -0.185 0.000 1.673 87 M HN 0.573 nan 8.290 nan 0.000 0.441 88 A N 4.403 126.995 122.820 -0.379 0.000 2.317 88 A HA 0.852 5.172 4.320 0.000 0.000 0.327 88 A C -1.614 175.692 177.584 -0.462 0.000 1.178 88 A CA -0.389 51.584 52.037 -0.106 0.000 0.817 88 A CB 0.366 19.479 19.000 0.188 0.000 1.189 88 A HN 0.729 nan 8.150 nan 0.000 0.489 89 F N 0.508 120.550 119.950 0.152 0.000 2.563 89 F HA 0.512 5.039 4.527 0.000 0.000 0.316 89 F C 0.301 176.166 175.800 0.110 0.000 1.076 89 F CA -0.855 57.200 58.000 0.093 0.000 0.921 89 F CB 2.317 41.338 39.000 0.036 0.000 1.209 89 F HN 0.505 nan 8.300 nan 0.000 0.462 90 K N 2.256 122.831 120.400 0.290 0.000 2.315 90 K HA 0.178 4.498 4.320 0.000 0.000 0.291 90 K C -1.741 175.032 176.600 0.288 0.000 1.074 90 K CA 0.080 56.494 56.287 0.213 0.000 0.936 90 K CB 0.128 32.714 32.500 0.144 0.000 1.049 90 K HN 0.581 nan 8.250 nan 0.000 0.471 91 W N 6.168 127.491 121.300 0.038 0.000 2.543 91 W HA 0.343 5.003 4.660 0.000 0.000 0.318 91 W C -0.746 175.764 176.519 -0.014 0.000 1.002 91 W CA -0.887 56.462 57.345 0.008 0.000 1.302 91 W CB 0.618 30.079 29.460 0.001 0.000 1.299 91 W HN 0.730 nan 8.180 nan 0.000 0.424 92 R N 4.311 124.684 120.500 -0.213 0.000 3.261 92 R HA -0.171 4.169 4.340 0.000 0.000 0.257 92 R C 1.162 177.363 176.300 -0.165 0.000 1.014 92 R CA 1.062 56.978 56.100 -0.306 0.000 0.681 92 R CB -1.702 28.231 30.300 -0.610 0.000 1.155 92 R HN 1.346 nan 8.270 nan 0.000 0.424 93 G N -0.461 108.295 108.800 -0.072 0.000 2.205 93 G HA2 -0.412 3.548 3.960 0.000 0.000 0.269 93 G HA3 -0.412 3.548 3.960 0.000 0.000 0.269 93 G C 0.163 175.040 174.900 -0.039 0.000 0.977 93 G CA 1.399 46.472 45.100 -0.046 0.000 0.652 93 G HN 0.450 nan 8.290 nan 0.000 0.539 94 K N 0.507 120.882 120.400 -0.042 0.000 2.267 94 K HA 0.552 4.872 4.320 0.000 0.000 0.246 94 K C -2.812 173.789 176.600 0.002 0.000 0.954 94 K CA -2.330 53.931 56.287 -0.043 0.000 0.824 94 K CB 2.174 34.623 32.500 -0.084 0.000 1.167 94 K HN -0.086 nan 8.250 nan 0.000 0.431 95 P HA 0.062 nan 4.420 nan 0.000 0.276 95 P C -1.311 175.906 177.300 -0.138 0.000 1.235 95 P CA -0.448 62.599 63.100 -0.089 0.000 0.772 95 P CB 0.484 32.048 31.700 -0.227 0.000 0.871 96 L N 5.081 126.346 121.223 0.070 0.000 2.319 96 L HA 0.558 4.898 4.340 0.000 0.000 0.281 96 L C -1.433 175.596 176.870 0.265 0.000 1.005 96 L CA -0.434 54.480 54.840 0.123 0.000 0.828 96 L CB 0.110 42.303 42.059 0.224 0.000 1.227 96 L HN 0.064 nan 8.230 nan 0.000 0.415 97 F N 4.978 124.966 119.950 0.064 0.000 2.408 97 F HA 0.566 5.093 4.527 0.000 0.000 0.344 97 F C 0.104 175.967 175.800 0.105 0.000 1.112 97 F CA -0.983 57.059 58.000 0.070 0.000 1.096 97 F CB 1.768 40.789 39.000 0.035 0.000 1.129 97 F HN 0.125 nan 8.300 nan 0.000 0.486 98 V N 4.811 124.939 119.914 0.356 0.000 2.409 98 V HA 0.457 4.577 4.120 0.000 0.000 0.290 98 V C -0.288 176.009 176.094 0.338 0.000 1.017 98 V CA -0.871 61.604 62.300 0.293 0.000 0.841 98 V CB 1.693 33.684 31.823 0.280 0.000 1.003 98 V HN 0.684 nan 8.190 nan 0.000 0.426 99 R N 2.826 123.539 120.500 0.356 0.000 2.437 99 R HA 0.462 4.802 4.340 0.000 0.000 0.310 99 R C -0.643 175.825 176.300 0.281 0.000 0.955 99 R CA -0.647 55.622 56.100 0.281 0.000 0.851 99 R CB 1.103 31.523 30.300 0.199 0.000 1.161 99 R HN 0.896 nan 8.270 nan 0.000 0.446 100 H N 4.823 123.885 119.070 -0.012 0.000 2.761 100 H HA 0.248 4.804 4.556 0.000 0.000 0.284 100 H C -0.381 174.755 175.328 -0.319 0.000 1.105 100 H CA -0.620 55.126 56.048 -0.502 0.000 1.352 100 H CB 0.508 29.942 29.762 -0.546 0.000 1.423 100 H HN 0.375 nan 8.280 nan 0.000 0.464 101 R N 2.554 123.008 120.500 -0.077 0.000 2.500 101 R HA 0.161 4.501 4.340 0.000 0.000 0.275 101 R C 0.214 176.439 176.300 -0.125 0.000 1.051 101 R CA -0.534 55.517 56.100 -0.081 0.000 1.088 101 R CB 1.174 31.457 30.300 -0.028 0.000 1.063 101 R HN 0.627 nan 8.270 nan 0.000 0.511 102 T N -2.022 112.460 114.554 -0.121 0.000 2.874 102 T HA 0.129 4.479 4.350 0.000 0.000 0.281 102 T C 1.115 175.773 174.700 -0.071 0.000 0.994 102 T CA -0.893 61.134 62.100 -0.121 0.000 1.015 102 T CB 1.580 70.382 68.868 -0.111 0.000 1.028 102 T HN 0.632 nan 8.240 nan 0.000 0.523 103 K N 0.978 121.342 120.400 -0.060 0.000 2.097 103 K HA -0.170 4.150 4.320 0.000 0.000 0.206 103 K C 2.140 178.726 176.600 -0.023 0.000 1.049 103 K CA 1.541 57.808 56.287 -0.033 0.000 0.933 103 K CB -0.192 32.292 32.500 -0.027 0.000 0.717 103 K HN 0.776 nan 8.250 nan 0.000 0.442 104 K N 0.304 120.686 120.400 -0.031 0.000 2.057 104 K HA -0.170 4.150 4.320 0.000 0.000 0.207 104 K C 1.725 178.316 176.600 -0.015 0.000 1.049 104 K CA 1.646 57.920 56.287 -0.022 0.000 0.931 104 K CB -0.275 32.208 32.500 -0.029 0.000 0.714 104 K HN 0.242 nan 8.250 nan 0.000 0.440 105 E N 1.144 121.330 120.200 -0.023 0.000 2.077 105 E HA -0.134 4.216 4.350 0.000 0.000 0.193 105 E C 2.178 178.782 176.600 0.007 0.000 0.989 105 E CA 1.347 57.740 56.400 -0.011 0.000 0.800 105 E CB -0.271 29.414 29.700 -0.026 0.000 0.746 105 E HN 0.338 nan 8.360 nan 0.000 0.452 106 I N 1.667 122.239 120.570 0.003 0.000 2.208 106 I HA -0.275 3.895 4.170 0.000 0.000 0.245 106 I C 1.877 178.008 176.117 0.024 0.000 1.097 106 I CA 1.029 62.341 61.300 0.020 0.000 1.363 106 I CB -0.278 37.732 38.000 0.017 0.000 1.051 106 I HN 0.039 nan 8.210 nan 0.000 0.413 107 D N 0.579 120.988 120.400 0.016 0.000 2.097 107 D HA -0.175 4.465 4.640 0.000 0.000 0.197 107 D C 2.265 178.576 176.300 0.018 0.000 0.984 107 D CA 1.195 55.206 54.000 0.018 0.000 0.826 107 D CB -0.366 40.441 40.800 0.011 0.000 0.973 107 D HN 0.440 nan 8.370 nan 0.000 0.460 108 Q N 0.406 120.216 119.800 0.017 0.000 2.096 108 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 108 Q C 1.919 177.934 176.000 0.025 0.000 0.982 108 Q CA 0.960 56.778 55.803 0.025 0.000 0.850 108 Q CB -0.022 28.734 28.738 0.031 0.000 0.901 108 Q HN 0.224 nan 8.270 nan 0.000 0.422 109 E N 0.309 120.522 120.200 0.022 0.000 2.204 109 E HA -0.114 4.236 4.350 0.000 0.000 0.194 109 E C 1.782 178.348 176.600 -0.058 0.000 0.989 109 E CA 1.014 57.415 56.400 0.003 0.000 0.824 109 E CB -0.156 29.557 29.700 0.022 0.000 0.756 109 E HN 0.382 nan 8.360 nan 0.000 0.477 110 A N 1.004 123.807 122.820 -0.029 0.000 1.968 110 A HA 0.086 4.406 4.320 0.000 0.000 0.217 110 A C 2.158 179.725 177.584 -0.029 0.000 1.169 110 A CA 1.271 53.286 52.037 -0.036 0.000 0.638 110 A CB -0.171 18.859 19.000 0.050 0.000 0.812 110 A HN 0.191 nan 8.150 nan 0.000 0.446 111 A N -0.317 122.502 122.820 -0.003 0.000 2.276 111 A HA 0.459 4.779 4.320 0.000 0.000 0.212 111 A C 0.444 178.032 177.584 0.007 0.000 1.230 111 A CA -0.006 52.038 52.037 0.012 0.000 0.844 111 A CB -0.565 18.448 19.000 0.021 0.000 0.860 111 A HN 0.202 nan 8.150 nan 0.000 0.486 112 V N 0.868 120.770 119.914 -0.021 0.000 2.498 112 V HA 0.184 4.304 4.120 0.000 0.000 0.279 112 V C 0.328 176.415 176.094 -0.012 0.000 1.048 112 V CA -0.530 61.764 62.300 -0.010 0.000 0.967 112 V CB 1.327 33.135 31.823 -0.025 0.000 0.988 112 V HN 0.464 nan 8.190 nan 0.000 0.473 113 E N 3.826 124.033 120.200 0.011 0.000 1.814 113 E HA 0.180 4.530 4.350 0.000 0.000 0.264 113 E C 0.781 177.390 176.600 0.016 0.000 1.179 113 E CA -0.007 56.405 56.400 0.020 0.000 0.972 113 E CB 0.484 30.199 29.700 0.025 0.000 1.077 113 E HN 0.462 nan 8.360 nan 0.000 0.417 114 V N 3.055 122.979 119.914 0.017 0.000 2.363 114 V HA -0.377 3.743 4.120 0.000 0.000 0.254 114 V C 2.133 178.243 176.094 0.026 0.000 1.074 114 V CA 2.323 64.637 62.300 0.022 0.000 1.069 114 V CB -0.937 30.918 31.823 0.053 0.000 0.659 114 V HN 0.737 nan 8.190 nan 0.000 0.455 115 S N -0.361 115.357 115.700 0.030 0.000 2.440 115 S HA -0.243 4.227 4.470 0.000 0.000 0.238 115 S C 1.624 176.235 174.600 0.017 0.000 1.010 115 S CA 1.344 59.559 58.200 0.026 0.000 0.972 115 S CB -0.372 62.844 63.200 0.027 0.000 0.774 115 S HN 0.770 nan 8.310 nan 0.000 0.501 116 Q N 0.220 120.028 119.800 0.014 0.000 2.247 116 Q HA 0.391 4.731 4.340 0.000 0.000 0.204 116 Q C -0.389 175.610 176.000 -0.002 0.000 0.872 116 Q CA -0.151 55.657 55.803 0.008 0.000 0.951 116 Q CB 0.273 29.018 28.738 0.012 0.000 1.099 116 Q HN 0.545 nan 8.270 nan 0.000 0.501 117 L N 1.230 122.451 121.223 -0.004 0.000 2.350 117 L HA 0.257 4.597 4.340 0.000 0.000 0.275 117 L C 1.692 178.556 176.870 -0.009 0.000 1.099 117 L CA -0.219 54.611 54.840 -0.017 0.000 0.808 117 L CB 0.865 42.916 42.059 -0.013 0.000 1.149 117 L HN 0.156 nan 8.230 nan 0.000 0.442 118 R N 0.512 121.001 120.500 -0.019 0.000 2.148 118 R HA -0.086 4.254 4.340 0.000 0.000 0.227 118 R C -0.031 176.272 176.300 0.004 0.000 1.103 118 R CA 1.200 57.294 56.100 -0.009 0.000 0.983 118 R CB 0.061 30.350 30.300 -0.020 0.000 0.874 118 R HN 0.571 nan 8.270 nan 0.000 0.451 119 D N 1.732 122.138 120.400 0.009 0.000 2.441 119 D HA 0.234 4.874 4.640 0.000 0.000 0.287 119 D C -2.501 173.817 176.300 0.030 0.000 1.198 119 D CA -2.813 51.202 54.000 0.026 0.000 0.894 119 D CB 1.305 42.129 40.800 0.040 0.000 1.070 119 D HN 0.115 nan 8.370 nan 0.000 0.499 120 P HA 0.034 nan 4.420 nan 0.000 0.260 120 P C -0.633 176.697 177.300 0.050 0.000 1.207 120 P CA 0.232 63.353 63.100 0.034 0.000 0.780 120 P CB 0.609 32.328 31.700 0.032 0.000 0.789 121 Q N 1.365 121.200 119.800 0.058 0.000 2.353 121 Q HA 0.245 4.585 4.340 0.000 0.000 0.275 121 Q C -0.767 175.290 176.000 0.095 0.000 1.029 121 Q CA -0.709 55.145 55.803 0.085 0.000 0.848 121 Q CB 2.221 31.009 28.738 0.082 0.000 1.390 121 Q HN 0.589 nan 8.270 nan 0.000 0.401 122 H N 1.602 120.700 119.070 0.047 0.000 2.525 122 H HA 0.044 4.600 4.556 0.000 0.000 0.339 122 H C 0.244 175.609 175.328 0.062 0.000 1.109 122 H CA 0.407 56.485 56.048 0.049 0.000 1.352 122 H CB 1.587 31.375 29.762 0.043 0.000 1.461 122 H HN 0.829 nan 8.280 nan 0.000 0.533 123 D N 3.309 123.626 120.400 -0.137 0.000 2.149 123 D HA -0.189 4.451 4.640 0.000 0.000 0.194 123 D C 2.032 178.470 176.300 0.231 0.000 1.001 123 D CA 1.409 55.441 54.000 0.055 0.000 0.849 123 D CB 0.079 40.866 40.800 -0.022 0.000 0.939 123 D HN 0.621 nan 8.370 nan 0.000 0.449 124 L N -0.033 121.474 121.223 0.474 0.000 2.456 124 L HA -0.021 4.320 4.340 0.000 0.000 0.224 124 L C 1.862 178.841 176.870 0.181 0.000 1.148 124 L CA 0.731 55.739 54.840 0.281 0.000 0.825 124 L CB -0.336 41.834 42.059 0.185 0.000 0.937 124 L HN 0.126 nan 8.230 nan 0.000 0.450 125 E N -0.068 120.249 120.200 0.195 0.000 2.442 125 E HA -0.038 4.312 4.350 0.000 0.000 0.195 125 E C 1.696 178.368 176.600 0.121 0.000 1.030 125 E CA 0.199 56.674 56.400 0.125 0.000 0.869 125 E CB 0.287 30.059 29.700 0.120 0.000 0.857 125 E HN 0.454 nan 8.360 nan 0.000 0.505 126 R N 0.379 120.968 120.500 0.149 0.000 2.365 126 R HA 0.111 4.451 4.340 0.000 0.000 0.223 126 R C 0.440 176.864 176.300 0.206 0.000 0.899 126 R CA 0.070 56.264 56.100 0.157 0.000 1.059 126 R CB 1.015 31.406 30.300 0.152 0.000 1.086 126 R HN -0.022 nan 8.270 nan 0.000 0.522 127 V N -3.007 117.034 119.914 0.212 0.000 3.102 127 V HA 0.436 4.556 4.120 0.000 0.000 0.312 127 V C 0.191 176.429 176.094 0.240 0.000 1.135 127 V CA -1.065 61.407 62.300 0.287 0.000 1.022 127 V CB 2.667 34.658 31.823 0.280 0.000 1.056 127 V HN -0.147 nan 8.190 nan 0.000 0.436 128 K N -0.146 120.453 120.400 0.332 0.000 2.262 128 K HA 0.376 4.696 4.320 0.000 0.000 0.200 128 K C 0.100 176.818 176.600 0.197 0.000 1.058 128 K CA 0.442 56.877 56.287 0.247 0.000 0.974 128 K CB 0.345 33.059 32.500 0.356 0.000 0.910 128 K HN 0.632 nan 8.250 nan 0.000 0.484 129 K N 0.898 121.464 120.400 0.277 0.000 2.535 129 K HA 0.204 4.525 4.320 0.000 0.000 0.253 129 K C -2.484 174.251 176.600 0.226 0.000 0.953 129 K CA -1.850 54.537 56.287 0.167 0.000 0.863 129 K CB 2.043 34.588 32.500 0.075 0.000 1.111 129 K HN -0.236 nan 8.250 nan 0.000 0.431 130 P HA -0.313 nan 4.420 nan 0.000 0.219 130 P C 0.968 178.307 177.300 0.066 0.000 1.153 130 P CA 1.413 64.581 63.100 0.112 0.000 0.865 130 P CB 0.258 32.004 31.700 0.076 0.000 0.788 131 E N -1.530 118.661 120.200 -0.015 0.000 2.482 131 E HA -0.139 4.211 4.350 0.000 0.000 0.196 131 E C -0.249 176.106 176.600 -0.408 0.000 1.047 131 E CA 0.532 56.809 56.400 -0.205 0.000 0.869 131 E CB -0.451 29.064 29.700 -0.309 0.000 0.836 131 E HN 0.378 nan 8.360 nan 0.000 0.520 132 W N 0.622 121.992 121.300 0.116 0.000 2.619 132 W HA 0.463 5.123 4.660 0.000 0.000 0.327 132 W C -1.007 175.606 176.519 0.157 0.000 1.027 132 W CA -0.970 56.448 57.345 0.123 0.000 1.233 132 W CB 1.866 31.423 29.460 0.163 0.000 1.370 132 W HN -0.255 nan 8.180 nan 0.000 0.453 133 V N 6.418 126.551 119.914 0.365 0.000 2.448 133 V HA 0.594 4.714 4.120 0.000 0.000 0.295 133 V C -0.666 175.564 176.094 0.227 0.000 1.025 133 V CA -0.855 61.615 62.300 0.285 0.000 0.859 133 V CB 1.054 33.027 31.823 0.249 0.000 0.988 133 V HN 0.464 nan 8.190 nan 0.000 0.431 134 I N 7.789 128.424 120.570 0.108 0.000 2.389 134 I HA 0.527 4.697 4.170 0.000 0.000 0.288 134 I C -0.790 175.362 176.117 0.059 0.000 0.999 134 I CA -0.449 60.825 61.300 -0.044 0.000 1.129 134 I CB 1.629 39.280 38.000 -0.582 0.000 1.288 134 I HN 0.404 nan 8.210 nan 0.000 0.444 135 L N 6.004 127.283 121.223 0.093 0.000 2.393 135 L HA 0.543 4.883 4.340 0.000 0.000 0.260 135 L C -0.681 176.147 176.870 -0.070 0.000 1.002 135 L CA -1.036 53.825 54.840 0.037 0.000 0.818 135 L CB 2.586 44.660 42.059 0.026 0.000 1.369 135 L HN 0.331 nan 8.230 nan 0.000 0.412 136 I N 1.797 122.305 120.570 -0.103 0.000 2.436 136 I HA 0.090 4.260 4.170 0.000 0.000 0.289 136 I C 1.215 177.074 176.117 -0.430 0.000 1.083 136 I CA 0.253 61.457 61.300 -0.160 0.000 1.372 136 I CB 0.809 38.765 38.000 -0.072 0.000 1.408 136 I HN 0.766 nan 8.210 nan 0.000 0.516 137 G N 6.667 114.998 108.800 -0.781 0.000 3.353 137 G HA2 0.300 4.260 3.960 0.000 0.000 0.247 137 G HA3 0.300 4.260 3.960 0.000 0.000 0.247 137 G C 0.040 174.535 174.900 -0.675 0.000 1.025 137 G CA -0.032 44.250 45.100 -1.365 0.000 1.863 137 G HN 0.377 nan 8.290 nan 0.000 0.635 138 V N 0.611 120.270 119.914 -0.425 0.000 2.443 138 V HA 0.184 4.304 4.120 0.000 0.000 0.293 138 V C 0.484 176.466 176.094 -0.187 0.000 1.021 138 V CA -1.474 60.683 62.300 -0.239 0.000 0.848 138 V CB 1.271 32.996 31.823 -0.163 0.000 0.998 138 V HN 0.386 nan 8.190 nan 0.000 0.424 139 C N 4.948 124.186 119.300 -0.103 0.000 2.596 139 C HA 0.114 4.574 4.460 0.000 0.000 0.414 139 C C 2.192 177.237 174.990 0.092 0.000 1.396 139 C CA 0.808 59.852 59.018 0.044 0.000 1.698 139 C CB 0.177 28.018 27.740 0.169 0.000 2.572 139 C HN 1.097 nan 8.230 nan 0.000 0.604 140 T N 1.989 116.647 114.554 0.173 0.000 3.160 140 T HA -0.085 4.265 4.350 0.000 0.000 0.257 140 T C 1.462 176.251 174.700 0.148 0.000 1.147 140 T CA 1.520 63.697 62.100 0.127 0.000 1.064 140 T CB -0.531 68.421 68.868 0.140 0.000 0.949 140 T HN 0.944 nan 8.240 nan 0.000 0.526 141 H N 1.272 120.392 119.070 0.083 0.000 2.281 141 H HA 0.220 4.776 4.556 0.000 0.000 0.310 141 H C 0.956 176.291 175.328 0.011 0.000 1.052 141 H CA 1.038 57.107 56.048 0.036 0.000 1.331 141 H CB -0.009 29.782 29.762 0.048 0.000 1.419 141 H HN 0.337 nan 8.280 nan 0.000 0.518 142 L N -0.045 121.108 121.223 -0.117 0.000 3.358 142 L HA 0.253 4.593 4.340 0.000 0.000 0.301 142 L C 0.930 177.783 176.870 -0.028 0.000 1.276 142 L CA 0.438 55.173 54.840 -0.175 0.000 1.028 142 L CB 1.584 43.465 42.059 -0.297 0.000 1.421 142 L HN 0.773 nan 8.230 nan 0.000 0.604 143 G N -0.539 108.264 108.800 0.006 0.000 2.176 143 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 143 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 143 G C 0.437 175.335 174.900 -0.003 0.000 0.979 143 G CA 0.051 45.146 45.100 -0.009 0.000 0.641 143 G HN 0.351 nan 8.290 nan 0.000 0.530 144 c N -0.073 118.547 118.600 0.033 0.000 2.639 144 c HA 0.532 5.102 4.570 0.000 0.000 0.360 144 c C 1.393 175.481 174.090 -0.004 0.000 1.351 144 c CA -0.320 56.019 56.329 0.017 0.000 2.408 144 c CB 1.140 43.665 42.510 0.024 0.000 2.517 144 c HN 0.421 nan 8.230 nan 0.000 0.696 145 V N 3.770 123.688 119.914 0.007 0.000 2.385 145 V HA 0.223 4.343 4.120 0.000 0.000 0.269 145 V C -2.014 174.137 176.094 0.095 0.000 1.043 145 V CA -0.940 61.375 62.300 0.024 0.000 0.906 145 V CB 0.693 32.556 31.823 0.065 0.000 0.995 145 V HN 0.772 nan 8.190 nan 0.000 0.467 146 P HA 0.223 nan 4.420 nan 0.000 0.268 146 P C -0.341 177.150 177.300 0.318 0.000 1.205 146 P CA -0.050 63.160 63.100 0.184 0.000 0.771 146 P CB 0.539 32.292 31.700 0.089 0.000 0.858 147 I N 1.813 122.555 120.570 0.287 0.000 2.325 147 I HA 0.302 4.472 4.170 0.000 0.000 0.291 147 I C 0.798 177.080 176.117 0.275 0.000 1.019 147 I CA -0.715 60.733 61.300 0.247 0.000 1.302 147 I CB 0.937 39.054 38.000 0.196 0.000 1.401 147 I HN 0.339 nan 8.210 nan 0.000 0.485 148 A N 5.722 128.633 122.820 0.151 0.000 2.462 148 A HA 0.208 4.529 4.320 0.000 0.000 0.243 148 A C 0.859 178.365 177.584 -0.130 0.000 1.076 148 A CA -0.136 51.829 52.037 -0.119 0.000 0.773 148 A CB -0.030 18.826 19.000 -0.240 0.000 1.010 148 A HN 0.934 nan 8.150 nan 0.000 0.493 149 N N -1.676 116.894 118.700 -0.218 0.000 2.776 149 N HA -0.178 4.562 4.740 0.000 0.000 0.250 149 N C -0.096 175.394 175.510 -0.034 0.000 1.112 149 N CA 1.309 54.288 53.050 -0.119 0.000 0.733 149 N CB -1.757 36.666 38.487 -0.106 0.000 1.097 149 N HN 1.327 nan 8.380 nan 0.000 0.558 150 A N -0.804 122.036 122.820 0.033 0.000 2.435 150 A HA 0.953 5.273 4.320 0.000 0.000 0.296 150 A C 0.821 178.485 177.584 0.134 0.000 1.147 150 A CA 0.255 52.330 52.037 0.063 0.000 0.775 150 A CB 1.675 20.747 19.000 0.119 0.000 1.340 150 A HN 1.234 nan 8.150 nan 0.000 0.427 151 G N -0.143 108.665 108.800 0.014 0.000 2.710 151 G HA2 -0.008 3.952 3.960 0.000 0.000 0.668 151 G HA3 -0.008 3.952 3.960 0.000 0.000 0.668 151 G C -0.474 174.566 174.900 0.235 0.000 1.320 151 G CA 0.067 45.273 45.100 0.177 0.000 0.860 151 G HN 0.726 nan 8.290 nan 0.000 0.538 152 D N -0.164 120.457 120.400 0.368 0.000 2.324 152 D HA 0.234 4.874 4.640 0.000 0.000 0.235 152 D C 0.969 176.858 176.300 -0.685 0.000 1.095 152 D CA 0.762 54.596 54.000 -0.277 0.000 0.871 152 D CB -0.101 40.341 40.800 -0.597 0.000 0.906 152 D HN 0.297 nan 8.370 nan 0.000 0.522 153 F N -0.943 119.073 119.950 0.111 0.000 2.817 153 F HA 0.288 4.815 4.527 0.000 0.000 0.319 153 F C 1.712 177.540 175.800 0.047 0.000 1.136 153 F CA -0.617 57.426 58.000 0.071 0.000 1.177 153 F CB 0.476 39.534 39.000 0.097 0.000 1.088 153 F HN -0.066 nan 8.300 nan 0.000 0.520 154 G N 0.704 109.582 108.800 0.131 0.000 2.200 154 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 154 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 154 G C 1.194 176.091 174.900 -0.006 0.000 0.993 154 G CA 0.600 45.724 45.100 0.040 0.000 0.701 154 G HN 0.690 nan 8.290 nan 0.000 0.524 155 G N -0.908 107.940 108.800 0.080 0.000 2.618 155 G HA2 0.505 4.465 3.960 0.000 0.000 0.222 155 G HA3 0.505 4.465 3.960 0.000 0.000 0.222 155 G C 0.111 174.811 174.900 -0.332 0.000 1.520 155 G CA 0.456 45.509 45.100 -0.079 0.000 0.930 155 G HN 0.525 nan 8.290 nan 0.000 0.547 156 Y N -2.441 118.025 120.300 0.277 0.000 2.588 156 Y HA 0.592 5.143 4.550 0.000 0.000 0.343 156 Y C -1.582 174.546 175.900 0.380 0.000 1.065 156 Y CA -1.161 57.104 58.100 0.274 0.000 1.038 156 Y CB 2.112 40.719 38.460 0.246 0.000 1.297 156 Y HN 0.338 nan 8.280 nan 0.000 0.467 157 Y N 1.402 121.889 120.300 0.313 0.000 2.346 157 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 157 Y C -1.152 174.838 175.900 0.149 0.000 0.985 157 Y CA -1.697 56.479 58.100 0.126 0.000 1.112 157 Y CB 1.307 39.741 38.460 -0.043 0.000 1.170 157 Y HN 0.871 nan 8.280 nan 0.000 0.447 158 C N 10.389 129.409 119.300 -0.466 0.000 2.303 158 C HA 0.396 4.856 4.460 0.000 0.000 0.341 158 C C -1.084 173.466 174.990 -0.733 0.000 1.244 158 C CA -1.911 56.902 59.018 -0.341 0.000 1.765 158 C CB 0.121 27.837 27.740 -0.038 0.000 2.379 158 C HN 0.818 nan 8.230 nan 0.000 0.530 159 P HA -0.020 nan 4.420 nan 0.000 0.223 159 P C 1.510 178.681 177.300 -0.216 0.000 1.151 159 P CA 1.191 64.140 63.100 -0.252 0.000 0.787 159 P CB -0.066 31.616 31.700 -0.031 0.000 0.788 160 c N -0.696 117.762 118.600 -0.237 0.000 2.432 160 c HA -0.091 4.479 4.570 0.000 0.000 0.277 160 c C 1.900 175.529 174.090 -0.769 0.000 1.249 160 c CA 1.279 57.352 56.329 -0.426 0.000 1.725 160 c CB -2.103 40.227 42.510 -0.301 0.000 2.028 160 c HN 0.407 nan 8.230 nan 0.000 0.477 161 H N -1.874 117.181 119.070 -0.025 0.000 3.007 161 H HA 0.371 4.927 4.556 0.000 0.000 0.251 161 H C 1.135 176.413 175.328 -0.083 0.000 1.188 161 H CA 0.573 56.602 56.048 -0.030 0.000 1.017 161 H CB -0.086 29.665 29.762 -0.018 0.000 1.805 161 H HN 0.378 nan 8.280 nan 0.000 0.659 162 G N 1.046 109.774 108.800 -0.121 0.000 2.212 162 G HA2 -0.285 3.675 3.960 0.000 0.000 0.255 162 G HA3 -0.285 3.675 3.960 0.000 0.000 0.255 162 G C -0.184 174.704 174.900 -0.020 0.000 1.062 162 G CA 0.218 45.276 45.100 -0.069 0.000 0.815 162 G HN 0.308 nan 8.290 nan 0.000 0.497 163 S N 0.714 116.300 115.700 -0.190 0.000 2.513 163 S HA 0.495 4.965 4.470 0.000 0.000 0.276 163 S C 0.166 174.690 174.600 -0.127 0.000 1.254 163 S CA -0.461 57.648 58.200 -0.151 0.000 1.053 163 S CB 0.554 63.621 63.200 -0.222 0.000 0.958 163 S HN 0.426 nan 8.310 nan 0.000 0.491 164 H N 2.389 121.403 119.070 -0.092 0.000 2.476 164 H HA 0.335 4.891 4.556 0.000 0.000 0.328 164 H C -1.134 174.105 175.328 -0.149 0.000 1.073 164 H CA -0.257 55.879 56.048 0.146 0.000 1.229 164 H CB 0.959 30.958 29.762 0.395 0.000 1.432 164 H HN 0.535 nan 8.280 nan 0.000 0.477 165 Y N 1.249 121.725 120.300 0.294 0.000 2.509 165 Y HA 0.095 4.645 4.550 0.000 0.000 0.341 165 Y C 0.446 176.476 175.900 0.217 0.000 1.038 165 Y CA -1.013 57.198 58.100 0.186 0.000 1.089 165 Y CB 1.272 39.885 38.460 0.255 0.000 1.241 165 Y HN 0.680 nan 8.280 nan 0.000 0.468 166 D N 0.116 120.668 120.400 0.254 0.000 2.432 166 D HA 0.370 5.010 4.640 0.000 0.000 0.258 166 D C 0.732 177.190 176.300 0.264 0.000 1.146 166 D CA -0.567 53.572 54.000 0.230 0.000 1.015 166 D CB 0.810 41.671 40.800 0.102 0.000 1.107 166 D HN 0.577 nan 8.370 nan 0.000 0.529 167 A N -0.403 122.517 122.820 0.167 0.000 2.259 167 A HA -0.050 4.270 4.320 0.000 0.000 0.212 167 A C 1.788 179.484 177.584 0.187 0.000 1.178 167 A CA 1.221 53.329 52.037 0.117 0.000 0.734 167 A CB -0.891 18.135 19.000 0.043 0.000 0.774 167 A HN 0.411 nan 8.150 nan 0.000 0.481 168 S N -1.894 113.925 115.700 0.200 0.000 2.539 168 S HA 0.382 4.852 4.470 0.000 0.000 0.221 168 S C 1.284 176.013 174.600 0.215 0.000 0.987 168 S CA 1.115 59.425 58.200 0.182 0.000 0.929 168 S CB -0.212 63.058 63.200 0.116 0.000 0.832 168 S HN 1.721 nan 8.310 nan 0.000 0.492 169 G N 1.675 110.650 108.800 0.291 0.000 2.143 169 G HA2 -0.231 3.729 3.960 0.000 0.000 0.249 169 G HA3 -0.231 3.729 3.960 0.000 0.000 0.249 169 G C -0.016 175.030 174.900 0.245 0.000 0.981 169 G CA -0.062 45.167 45.100 0.214 0.000 0.665 169 G HN 0.526 nan 8.290 nan 0.000 0.528 170 R N -0.435 120.217 120.500 0.252 0.000 2.357 170 R HA 0.541 4.881 4.340 0.000 0.000 0.296 170 R C 0.284 176.715 176.300 0.219 0.000 1.052 170 R CA -0.856 55.364 56.100 0.200 0.000 0.988 170 R CB 1.148 31.496 30.300 0.080 0.000 1.025 170 R HN 0.241 nan 8.270 nan 0.000 0.469 171 I N 2.996 123.651 120.570 0.142 0.000 2.452 171 I HA 0.003 4.173 4.170 0.000 0.000 0.287 171 I C 0.690 176.662 176.117 -0.241 0.000 1.079 171 I CA 0.441 61.627 61.300 -0.190 0.000 1.387 171 I CB 0.505 38.400 38.000 -0.176 0.000 1.404 171 I HN 0.547 nan 8.210 nan 0.000 0.522 172 R N 5.572 125.838 120.500 -0.391 0.000 2.287 172 R HA 0.314 4.654 4.340 0.000 0.000 0.197 172 R C 0.113 176.237 176.300 -0.293 0.000 0.900 172 R CA 0.129 55.932 56.100 -0.495 0.000 1.052 172 R CB -0.007 29.508 30.300 -1.308 0.000 1.117 172 R HN 0.579 nan 8.270 nan 0.000 0.568 173 K N -0.787 119.499 120.400 -0.190 0.000 2.568 173 K HA 0.433 4.753 4.320 0.000 0.000 0.273 173 K C -0.942 175.657 176.600 -0.001 0.000 0.951 173 K CA 0.145 56.402 56.287 -0.049 0.000 0.854 173 K CB 2.011 34.505 32.500 -0.011 0.000 1.424 173 K HN 0.178 nan 8.250 nan 0.000 0.427 174 G N 1.951 110.754 108.800 0.005 0.000 2.549 174 G HA2 -0.112 3.849 3.960 0.000 0.000 0.404 174 G HA3 -0.112 3.849 3.960 0.000 0.000 0.404 174 G C -2.274 172.560 174.900 -0.112 0.000 1.292 174 G CA -0.331 44.756 45.100 -0.022 0.000 0.935 174 G HN 0.455 nan 8.290 nan 0.000 0.512 175 P HA 0.328 nan 4.420 nan 0.000 0.240 175 P C 1.015 178.218 177.300 -0.163 0.000 1.190 175 P CA 1.281 64.218 63.100 -0.272 0.000 0.781 175 P CB 0.032 31.372 31.700 -0.600 0.000 0.931 176 A N 2.803 125.544 122.820 -0.132 0.000 2.540 176 A HA 0.190 4.510 4.320 0.000 0.000 0.239 176 A C -0.962 176.637 177.584 0.024 0.000 1.061 176 A CA -0.711 51.348 52.037 0.038 0.000 0.758 176 A CB -0.213 18.816 19.000 0.049 0.000 0.991 176 A HN 0.129 nan 8.150 nan 0.000 0.502 177 P HA 0.123 nan 4.420 nan 0.000 0.228 177 P C 0.043 177.374 177.300 0.051 0.000 1.166 177 P CA 0.688 63.816 63.100 0.047 0.000 0.812 177 P CB 0.220 31.951 31.700 0.052 0.000 0.857 178 L N -0.422 120.852 121.223 0.086 0.000 2.301 178 L HA 0.438 4.778 4.340 0.000 0.000 0.264 178 L C 0.355 177.324 176.870 0.165 0.000 1.016 178 L CA -1.317 53.580 54.840 0.095 0.000 0.821 178 L CB 0.959 43.063 42.059 0.075 0.000 1.346 178 L HN -0.248 nan 8.230 nan 0.000 0.429 179 N N 0.892 119.677 118.700 0.140 0.000 2.444 179 N HA 0.334 5.074 4.740 0.000 0.000 0.255 179 N C -0.415 175.167 175.510 0.121 0.000 1.255 179 N CA -0.390 52.771 53.050 0.185 0.000 0.933 179 N CB 0.707 39.270 38.487 0.126 0.000 1.143 179 N HN 0.388 nan 8.380 nan 0.000 0.453 180 L N 0.564 121.805 121.223 0.030 0.000 2.514 180 L HA -0.017 4.323 4.340 0.000 0.000 0.280 180 L C 1.317 178.164 176.870 -0.038 0.000 1.223 180 L CA 0.222 54.984 54.840 -0.131 0.000 0.864 180 L CB 0.095 41.952 42.059 -0.338 0.000 1.118 180 L HN 0.516 nan 8.230 nan 0.000 0.494 181 E N 1.974 122.147 120.200 -0.044 0.000 2.384 181 E HA 0.170 4.520 4.350 0.000 0.000 0.266 181 E C -1.173 175.450 176.600 0.039 0.000 1.012 181 E CA -0.569 55.835 56.400 0.006 0.000 0.901 181 E CB 1.161 30.862 29.700 0.001 0.000 0.967 181 E HN 0.296 nan 8.360 nan 0.000 0.435 182 V N 7.739 127.702 119.914 0.081 0.000 2.350 182 V HA 0.310 4.430 4.120 0.000 0.000 0.276 182 V C -1.659 174.529 176.094 0.156 0.000 1.028 182 V CA -1.287 61.096 62.300 0.138 0.000 0.860 182 V CB 0.966 32.883 31.823 0.156 0.000 0.990 182 V HN 0.771 nan 8.190 nan 0.000 0.453 183 P HA 0.357 nan 4.420 nan 0.000 0.279 183 P C -0.412 177.029 177.300 0.236 0.000 1.276 183 P CA -0.533 62.704 63.100 0.228 0.000 0.801 183 P CB 1.065 32.930 31.700 0.276 0.000 1.127 184 S N 0.245 116.043 115.700 0.163 0.000 2.548 184 S HA 0.466 4.936 4.470 0.000 0.000 0.277 184 S C -0.403 174.250 174.600 0.089 0.000 1.315 184 S CA -0.006 58.226 58.200 0.053 0.000 1.050 184 S CB -0.561 62.664 63.200 0.041 0.000 0.918 184 S HN 0.515 nan 8.310 nan 0.000 0.497 185 Y N -0.234 119.996 120.300 -0.118 0.000 2.624 185 Y HA 0.706 5.256 4.550 0.000 0.000 0.334 185 Y C -1.025 174.721 175.900 -0.257 0.000 1.155 185 Y CA -1.327 56.629 58.100 -0.240 0.000 1.046 185 Y CB 0.916 39.166 38.460 -0.350 0.000 1.316 185 Y HN 0.655 nan 8.280 nan 0.000 0.457 186 E N 1.400 121.512 120.200 -0.148 0.000 2.383 186 E HA 0.632 4.982 4.350 0.000 0.000 0.275 186 E C -2.143 174.304 176.600 -0.255 0.000 0.918 186 E CA -1.024 55.290 56.400 -0.144 0.000 0.764 186 E CB 2.567 32.234 29.700 -0.055 0.000 1.252 186 E HN 0.434 nan 8.360 nan 0.000 0.449 187 F N 1.360 121.308 119.950 -0.005 0.000 2.411 187 F HA 0.319 4.846 4.527 0.000 0.000 0.352 187 F C 0.846 176.616 175.800 -0.051 0.000 1.123 187 F CA -0.527 57.444 58.000 -0.049 0.000 1.044 187 F CB 1.853 40.825 39.000 -0.048 0.000 1.135 187 F HN 0.518 nan 8.300 nan 0.000 0.461 188 T N -0.967 113.632 114.554 0.075 0.000 2.814 188 T HA 0.491 4.841 4.350 0.000 0.000 0.284 188 T C 0.654 175.378 174.700 0.039 0.000 0.998 188 T CA -0.833 61.288 62.100 0.035 0.000 0.935 188 T CB 0.856 69.716 68.868 -0.014 0.000 1.167 188 T HN 0.419 nan 8.240 nan 0.000 0.545 189 S N 0.863 116.573 115.700 0.017 0.000 2.602 189 S HA 0.197 4.667 4.470 0.000 0.000 0.257 189 S C -0.057 174.545 174.600 0.002 0.000 1.250 189 S CA 0.217 58.424 58.200 0.012 0.000 0.986 189 S CB -0.353 62.850 63.200 0.005 0.000 1.040 189 S HN 1.099 nan 8.310 nan 0.000 0.562 190 D N 1.584 121.985 120.400 0.001 0.000 2.810 190 D HA -0.211 4.429 4.640 0.000 0.000 0.224 190 D C -0.409 175.884 176.300 -0.011 0.000 1.222 190 D CA 0.877 54.874 54.000 -0.004 0.000 0.698 190 D CB -2.175 38.619 40.800 -0.010 0.000 0.961 190 D HN 0.836 nan 8.370 nan 0.000 0.403 191 D N 0.182 120.581 120.400 -0.003 0.000 5.634 191 D HA -0.210 4.430 4.640 0.000 0.000 0.182 191 D C -0.416 175.848 176.300 -0.060 0.000 1.159 191 D CA 0.882 54.873 54.000 -0.015 0.000 0.915 191 D CB -0.242 40.561 40.800 0.004 0.000 1.209 191 D HN 0.499 nan 8.370 nan 0.000 0.675 192 M N 1.335 120.893 119.600 -0.070 0.000 2.562 192 M HA 0.362 4.842 4.480 0.000 0.000 0.281 192 M C -1.067 175.133 176.300 -0.166 0.000 1.195 192 M CA -0.950 54.266 55.300 -0.139 0.000 0.888 192 M CB 2.196 34.727 32.600 -0.114 0.000 1.731 192 M HN 0.245 nan 8.290 nan 0.000 0.493 193 V N 3.332 123.058 119.914 -0.314 0.000 2.656 193 V HA 0.681 4.801 4.120 0.000 0.000 0.307 193 V C -1.346 174.511 176.094 -0.396 0.000 1.051 193 V CA -0.566 61.455 62.300 -0.465 0.000 0.893 193 V CB 2.320 33.708 31.823 -0.726 0.000 0.999 193 V HN 0.759 nan 8.190 nan 0.000 0.426 194 I N 6.811 127.180 120.570 -0.335 0.000 2.355 194 I HA 0.444 4.614 4.170 0.000 0.000 0.288 194 I C -0.594 175.358 176.117 -0.275 0.000 0.999 194 I CA -0.785 60.349 61.300 -0.276 0.000 1.163 194 I CB 1.848 39.744 38.000 -0.174 0.000 1.316 194 I HN 0.280 nan 8.210 nan 0.000 0.454 195 V N 5.612 125.287 119.914 -0.398 0.000 2.427 195 V HA 0.930 5.050 4.120 0.000 0.000 0.286 195 V C 0.568 176.429 176.094 -0.388 0.000 1.034 195 V CA -0.191 61.838 62.300 -0.452 0.000 0.893 195 V CB 0.844 32.182 31.823 -0.808 0.000 0.982 195 V HN 1.070 nan 8.190 nan 0.000 0.452 196 G N 0.000 108.759 108.800 -0.069 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 45.240 45.100 0.234 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925