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 3dxj_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQA AAVAAPEEAK EPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 L N 2.514 123.730 121.223 -0.012 0.000 2.187 2 L HA -0.097 4.243 4.340 0.000 0.000 0.213 2 L C 1.661 178.522 176.870 -0.016 0.000 1.100 2 L CA 2.903 57.735 54.840 -0.013 0.000 0.765 2 L CB -1.130 40.923 42.059 -0.010 0.000 0.904 2 L HN 0.785 nan 8.230 nan 0.000 0.437 3 D N -1.399 118.990 120.400 -0.017 0.000 2.228 3 D HA -0.127 4.513 4.640 0.000 0.000 0.203 3 D C 0.831 177.114 176.300 -0.028 0.000 0.988 3 D CA 1.072 55.060 54.000 -0.020 0.000 0.864 3 D CB -0.084 40.705 40.800 -0.019 0.000 0.928 3 D HN 0.460 nan 8.370 nan 0.000 0.469 4 S N -1.019 114.663 115.700 -0.031 0.000 2.841 4 S HA 0.411 4.881 4.470 0.000 0.000 0.318 4 S C -0.106 174.469 174.600 -0.042 0.000 1.127 4 S CA -0.814 57.360 58.200 -0.042 0.000 0.883 4 S CB 2.174 65.347 63.200 -0.044 0.000 1.271 4 S HN -0.093 nan 8.310 nan 0.000 0.567 5 K N 2.087 122.454 120.400 -0.054 0.000 3.147 5 K HA 0.365 4.685 4.320 0.000 0.000 0.214 5 K C 0.604 177.177 176.600 -0.044 0.000 1.221 5 K CA -0.091 56.166 56.287 -0.051 0.000 1.117 5 K CB -0.557 31.901 32.500 -0.069 0.000 1.278 5 K HN 0.446 nan 8.250 nan 0.000 0.479 6 L N 0.220 121.422 121.223 -0.035 0.000 2.456 6 L HA -0.191 4.149 4.340 0.000 0.000 0.225 6 L C 0.533 177.389 176.870 -0.023 0.000 1.142 6 L CA 1.234 56.057 54.840 -0.028 0.000 0.796 6 L CB -0.496 41.550 42.059 -0.022 0.000 0.920 6 L HN 0.067 nan 8.230 nan 0.000 0.446 7 K N 1.643 122.029 120.400 -0.023 0.000 2.360 7 K HA 0.172 4.492 4.320 0.000 0.000 0.225 7 K C 0.610 177.201 176.600 -0.016 0.000 1.246 7 K CA -0.197 56.081 56.287 -0.015 0.000 1.198 7 K CB -0.205 32.286 32.500 -0.014 0.000 1.348 7 K HN 0.132 nan 8.250 nan 0.000 0.232 8 A N 3.054 125.865 122.820 -0.014 0.000 2.507 8 A HA 0.072 4.392 4.320 0.000 0.000 0.281 8 A C -1.826 175.761 177.584 0.006 0.000 1.154 8 A CA -1.076 50.953 52.037 -0.012 0.000 0.828 8 A CB -0.763 18.231 19.000 -0.010 0.000 1.069 8 A HN 0.368 nan 8.150 nan 0.000 0.522 9 P HA -0.024 nan 4.420 nan 0.000 0.255 9 P C 0.149 177.490 177.300 0.069 0.000 1.123 9 P CA 0.613 63.734 63.100 0.035 0.000 0.766 9 P CB 0.007 31.727 31.700 0.033 0.000 0.705 10 V N 2.698 122.652 119.914 0.067 0.000 2.479 10 V HA 0.231 4.351 4.120 0.000 0.000 0.281 10 V C -0.198 175.981 176.094 0.141 0.000 1.031 10 V CA -0.429 61.920 62.300 0.081 0.000 1.038 10 V CB 0.080 31.924 31.823 0.035 0.000 0.981 10 V HN 0.299 nan 8.190 nan 0.000 0.478 11 F N 6.887 126.843 119.950 0.010 0.000 2.334 11 F HA 0.594 5.121 4.527 0.000 0.000 0.365 11 F C 0.672 176.486 175.800 0.022 0.000 1.124 11 F CA -0.522 57.492 58.000 0.024 0.000 1.166 11 F CB 0.202 39.220 39.000 0.029 0.000 1.355 11 F HN 0.858 nan 8.300 nan 0.000 0.532 12 T N 3.733 118.054 114.554 -0.388 0.000 2.795 12 T HA 0.681 5.031 4.350 0.000 0.000 0.282 12 T C -0.739 173.599 174.700 -0.602 0.000 0.980 12 T CA -0.710 61.133 62.100 -0.429 0.000 1.012 12 T CB 1.425 70.169 68.868 -0.207 0.000 0.936 12 T HN 0.554 nan 8.240 nan 0.000 0.457 13 V N 3.517 123.072 119.914 -0.597 0.000 3.078 13 V HA 0.886 5.006 4.120 0.000 0.000 0.311 13 V C -1.576 174.245 176.094 -0.454 0.000 1.138 13 V CA -1.264 60.675 62.300 -0.601 0.000 1.007 13 V CB 2.183 33.598 31.823 -0.680 0.000 1.045 13 V HN 1.209 nan 8.190 nan 0.000 0.432 14 R N 2.382 122.574 120.500 -0.514 0.000 2.810 14 R HA 0.386 4.726 4.340 0.000 0.000 0.280 14 R C -1.035 175.006 176.300 -0.431 0.000 1.517 14 R CA -0.345 55.532 56.100 -0.372 0.000 1.063 14 R CB 1.023 31.162 30.300 -0.270 0.000 1.275 14 R HN 0.636 nan 8.270 nan 0.000 0.464 15 T N 1.324 115.659 114.554 -0.365 0.000 2.889 15 T HA 0.149 4.499 4.350 0.000 0.000 0.291 15 T C -0.500 174.085 174.700 -0.192 0.000 0.995 15 T CA -0.139 61.767 62.100 -0.323 0.000 1.092 15 T CB 1.033 69.764 68.868 -0.229 0.000 0.954 15 T HN 0.676 nan 8.240 nan 0.000 0.506 16 Q N 2.864 122.572 119.800 -0.153 0.000 3.021 16 Q HA 0.511 4.851 4.340 0.000 0.000 0.234 16 Q C -0.394 175.605 176.000 -0.002 0.000 0.930 16 Q CA -0.249 55.521 55.803 -0.056 0.000 0.714 16 Q CB 0.209 28.934 28.738 -0.021 0.000 1.325 16 Q HN 1.231 nan 8.270 nan 0.000 0.473 17 G N 1.784 110.582 108.800 -0.004 0.000 2.570 17 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 17 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 17 G C -0.240 174.678 174.900 0.030 0.000 1.257 17 G CA -0.811 44.306 45.100 0.029 0.000 0.846 17 G HN 0.563 nan 8.290 nan 0.000 0.627 18 R N -0.098 120.430 120.500 0.048 0.000 2.310 18 R HA 0.099 4.439 4.340 0.000 0.000 0.202 18 R C 1.475 177.824 176.300 0.082 0.000 0.933 18 R CA 1.263 57.396 56.100 0.055 0.000 1.054 18 R CB 0.325 30.657 30.300 0.053 0.000 0.985 18 R HN 0.713 nan 8.270 nan 0.000 0.489 19 E N -1.022 119.240 120.200 0.104 0.000 2.490 19 E HA 0.058 4.408 4.350 0.000 0.000 0.209 19 E C -0.735 175.988 176.600 0.204 0.000 0.971 19 E CA 0.035 56.526 56.400 0.152 0.000 0.988 19 E CB 0.593 30.388 29.700 0.159 0.000 1.029 19 E HN 0.050 nan 8.360 nan 0.000 0.496 20 Y N 0.040 120.303 120.300 -0.062 0.000 2.534 20 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 20 Y C -0.807 174.972 175.900 -0.201 0.000 1.031 20 Y CA -0.959 57.001 58.100 -0.233 0.000 1.022 20 Y CB 2.262 40.484 38.460 -0.398 0.000 1.292 20 Y HN -0.094 nan 8.280 nan 0.000 0.459 21 G N 3.943 112.146 108.800 -0.995 0.000 2.761 21 G HA2 0.434 4.394 3.960 0.000 0.000 0.296 21 G HA3 0.434 4.394 3.960 0.000 0.000 0.296 21 G C -2.070 172.256 174.900 -0.957 0.000 1.416 21 G CA -0.898 43.664 45.100 -0.897 0.000 1.105 21 G HN 0.521 nan 8.290 nan 0.000 0.565 22 E N 1.145 120.741 120.200 -1.006 0.000 2.113 22 E HA 0.457 4.807 4.350 0.000 0.000 0.273 22 E C -1.131 175.135 176.600 -0.557 0.000 0.924 22 E CA -0.457 55.621 56.400 -0.536 0.000 0.764 22 E CB 1.703 31.182 29.700 -0.368 0.000 1.104 22 E HN 0.298 nan 8.360 nan 0.000 0.406 23 F N 1.787 121.661 119.950 -0.128 0.000 2.444 23 F HA 0.378 4.905 4.527 0.000 0.000 0.342 23 F C 0.110 175.901 175.800 -0.016 0.000 1.121 23 F CA -1.010 56.941 58.000 -0.081 0.000 0.997 23 F CB 0.992 40.061 39.000 0.115 0.000 1.130 23 F HN 0.069 nan 8.300 nan 0.000 0.454 24 V N 4.077 124.019 119.914 0.046 0.000 2.881 24 V HA 0.693 4.813 4.120 0.000 0.000 0.316 24 V C -1.042 175.129 176.094 0.130 0.000 1.070 24 V CA -0.851 61.489 62.300 0.068 0.000 0.976 24 V CB 2.235 34.049 31.823 -0.016 0.000 1.038 24 V HN 0.582 nan 8.190 nan 0.000 0.446 25 L N 3.402 124.719 121.223 0.157 0.000 2.614 25 L HA 0.719 5.059 4.340 0.000 0.000 0.264 25 L C -0.844 176.095 176.870 0.114 0.000 0.940 25 L CA 0.024 54.981 54.840 0.194 0.000 0.903 25 L CB 1.733 43.949 42.059 0.262 0.000 1.306 25 L HN 1.014 nan 8.230 nan 0.000 0.410 26 E N 5.013 125.266 120.200 0.088 0.000 2.417 26 E HA 0.598 4.948 4.350 0.000 0.000 0.280 26 E C -3.223 173.402 176.600 0.042 0.000 1.112 26 E CA -1.615 54.820 56.400 0.059 0.000 0.863 26 E CB 2.083 31.813 29.700 0.050 0.000 1.346 26 E HN 0.284 nan 8.360 nan 0.000 0.443 27 P HA 0.281 nan 4.420 nan 0.000 0.276 27 P C -0.736 176.579 177.300 0.024 0.000 1.261 27 P CA -0.531 62.584 63.100 0.025 0.000 0.800 27 P CB 1.118 32.826 31.700 0.013 0.000 1.066 28 L N -0.103 121.139 121.223 0.031 0.000 2.393 28 L HA 0.400 4.740 4.340 0.000 0.000 0.260 28 L C -0.094 176.792 176.870 0.026 0.000 1.002 28 L CA -1.051 53.808 54.840 0.032 0.000 0.818 28 L CB 2.552 44.661 42.059 0.083 0.000 1.369 28 L HN 0.317 nan 8.230 nan 0.000 0.412 29 E N 2.694 122.880 120.200 -0.024 0.000 2.331 29 E HA 0.150 4.500 4.350 0.000 0.000 0.272 29 E C -0.227 176.467 176.600 0.158 0.000 1.036 29 E CA -0.284 56.102 56.400 -0.023 0.000 0.864 29 E CB 0.777 30.344 29.700 -0.221 0.000 1.035 29 E HN 0.414 nan 8.360 nan 0.000 0.408 30 R N 3.022 123.605 120.500 0.139 0.000 2.489 30 R HA -0.127 4.213 4.340 0.000 0.000 0.287 30 R C 0.743 177.205 176.300 0.270 0.000 0.902 30 R CA 1.381 57.582 56.100 0.168 0.000 1.136 30 R CB -0.702 29.665 30.300 0.112 0.000 0.872 30 R HN 0.831 nan 8.270 nan 0.000 0.421 31 G N 3.563 112.461 108.800 0.162 0.000 2.184 31 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 31 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 31 G C 0.351 175.206 174.900 -0.074 0.000 0.975 31 G CA 0.387 45.517 45.100 0.050 0.000 0.642 31 G HN 0.631 nan 8.290 nan 0.000 0.536 32 F N 1.201 121.150 119.950 -0.001 0.000 2.416 32 F HA 0.259 4.786 4.527 0.000 0.000 0.296 32 F C 2.717 178.497 175.800 -0.033 0.000 1.099 32 F CA 1.303 59.291 58.000 -0.020 0.000 1.427 32 F CB -0.484 38.503 39.000 -0.023 0.000 1.079 32 F HN 0.200 nan 8.300 nan 0.000 0.536 33 G N 0.061 108.928 108.800 0.112 0.000 2.469 33 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 33 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 33 G C 1.666 176.527 174.900 -0.064 0.000 1.136 33 G CA 1.537 46.665 45.100 0.046 0.000 0.759 33 G HN 0.265 nan 8.290 nan 0.000 0.562 34 V N 0.323 120.216 119.914 -0.035 0.000 2.331 34 V HA -0.084 4.036 4.120 0.000 0.000 0.242 34 V C 2.926 178.917 176.094 -0.171 0.000 1.034 34 V CA 1.996 64.262 62.300 -0.056 0.000 1.027 34 V CB -1.225 30.613 31.823 0.025 0.000 0.667 34 V HN 0.305 nan 8.190 nan 0.000 0.457 35 T N 0.937 115.339 114.554 -0.254 0.000 2.836 35 T HA -0.185 4.165 4.350 0.000 0.000 0.268 35 T C 1.575 176.122 174.700 -0.254 0.000 1.080 35 T CA 1.784 63.662 62.100 -0.371 0.000 1.128 35 T CB -0.300 68.043 68.868 -0.875 0.000 0.839 35 T HN 0.299 nan 8.240 nan 0.000 0.507 36 L N -0.657 120.442 121.223 -0.207 0.000 2.416 36 L HA 0.330 4.670 4.340 0.000 0.000 0.188 36 L C 2.872 179.571 176.870 -0.286 0.000 1.145 36 L CA 0.642 55.375 54.840 -0.178 0.000 0.826 36 L CB -1.266 40.730 42.059 -0.105 0.000 1.064 36 L HN 0.227 nan 8.230 nan 0.000 0.490 37 G N 0.817 109.329 108.800 -0.480 0.000 2.912 37 G HA2 -0.471 3.489 3.960 0.000 0.000 0.214 37 G HA3 -0.471 3.489 3.960 0.000 0.000 0.214 37 G C 1.175 175.675 174.900 -0.665 0.000 1.341 37 G CA 1.627 46.151 45.100 -0.959 0.000 0.794 37 G HN 0.445 nan 8.290 nan 0.000 0.691 38 N N 1.724 120.100 118.700 -0.541 0.000 2.212 38 N HA -0.192 4.548 4.740 0.000 0.000 0.181 38 N C 0.015 175.503 175.510 -0.036 0.000 0.861 38 N CA 2.894 55.943 53.050 -0.001 0.000 0.898 38 N CB -1.307 37.228 38.487 0.080 0.000 1.038 38 N HN 0.291 nan 8.380 nan 0.000 0.875 39 P HA -0.128 nan 4.420 nan 0.000 0.210 39 P C 1.759 179.020 177.300 -0.065 0.000 1.185 39 P CA 1.480 64.538 63.100 -0.070 0.000 0.924 39 P CB -0.180 31.465 31.700 -0.091 0.000 0.786 40 L N -0.846 120.317 121.223 -0.099 0.000 1.997 40 L HA -0.253 4.087 4.340 0.000 0.000 0.216 40 L C 2.795 179.638 176.870 -0.044 0.000 1.074 40 L CA 1.977 56.766 54.840 -0.085 0.000 0.763 40 L CB -1.032 40.952 42.059 -0.126 0.000 0.890 40 L HN -0.093 nan 8.230 nan 0.000 0.434 41 R N 0.416 120.899 120.500 -0.027 0.000 2.143 41 R HA -0.281 4.059 4.340 0.000 0.000 0.239 41 R C 2.454 178.786 176.300 0.053 0.000 1.126 41 R CA 2.369 58.505 56.100 0.060 0.000 0.927 41 R CB -0.350 30.048 30.300 0.164 0.000 0.860 41 R HN 0.317 nan 8.270 nan 0.000 0.433 42 R N 0.218 120.743 120.500 0.041 0.000 2.143 42 R HA -0.219 4.121 4.340 0.000 0.000 0.239 42 R C 2.524 178.838 176.300 0.023 0.000 1.126 42 R CA 2.430 58.549 56.100 0.032 0.000 0.927 42 R CB -0.931 29.377 30.300 0.013 0.000 0.860 42 R HN 0.387 nan 8.270 nan 0.000 0.433 43 I N 1.327 121.900 120.570 0.005 0.000 2.087 43 I HA -0.362 3.808 4.170 0.000 0.000 0.240 43 I C 2.608 178.738 176.117 0.021 0.000 1.054 43 I CA 1.658 62.961 61.300 0.007 0.000 1.311 43 I CB -0.664 37.332 38.000 -0.006 0.000 1.024 43 I HN 0.175 nan 8.210 nan 0.000 0.402 44 L N 0.307 121.540 121.223 0.017 0.000 2.085 44 L HA -0.257 4.083 4.340 0.000 0.000 0.218 44 L C 2.098 178.999 176.870 0.051 0.000 1.080 44 L CA 1.606 56.463 54.840 0.029 0.000 0.776 44 L CB -0.619 41.461 42.059 0.034 0.000 0.891 44 L HN 0.369 nan 8.230 nan 0.000 0.437 45 L N -1.503 119.754 121.223 0.057 0.000 2.653 45 L HA 0.102 4.442 4.340 0.000 0.000 0.231 45 L C 1.601 178.509 176.870 0.064 0.000 1.153 45 L CA 0.200 55.078 54.840 0.064 0.000 0.933 45 L CB -0.169 41.928 42.059 0.062 0.000 1.175 45 L HN 0.269 nan 8.230 nan 0.000 0.473 46 S N -3.441 112.292 115.700 0.055 0.000 3.265 46 S HA 0.120 4.590 4.470 0.000 0.000 0.259 46 S C 0.912 175.543 174.600 0.052 0.000 1.089 46 S CA -0.247 57.986 58.200 0.056 0.000 0.811 46 S CB 0.405 63.629 63.200 0.041 0.000 0.858 46 S HN 0.087 nan 8.310 nan 0.000 0.452 47 S N 1.674 117.400 115.700 0.043 0.000 2.143 47 S HA 0.615 5.085 4.470 0.000 0.000 0.188 47 S C -1.152 173.469 174.600 0.035 0.000 1.431 47 S CA -0.378 57.847 58.200 0.042 0.000 1.253 47 S CB -0.020 63.215 63.200 0.059 0.000 1.137 47 S HN 0.380 nan 8.310 nan 0.000 0.457 48 I N 3.698 124.289 120.570 0.035 0.000 2.512 48 I HA 0.382 4.552 4.170 0.000 0.000 0.287 48 I C -2.312 173.818 176.117 0.022 0.000 1.069 48 I CA -2.139 59.178 61.300 0.027 0.000 1.056 48 I CB 1.923 39.943 38.000 0.033 0.000 1.229 48 I HN 0.117 nan 8.210 nan 0.000 0.429 49 P HA 0.238 nan 4.420 nan 0.000 0.266 49 P C -0.077 177.217 177.300 -0.010 0.000 1.180 49 P CA 0.344 63.425 63.100 -0.032 0.000 0.765 49 P CB 0.675 32.352 31.700 -0.039 0.000 0.806 50 G N 0.413 109.194 108.800 -0.031 0.000 2.325 50 G HA2 0.451 4.411 3.960 0.000 0.000 0.297 50 G HA3 0.451 4.411 3.960 0.000 0.000 0.297 50 G C -1.034 173.893 174.900 0.046 0.000 1.448 50 G CA -0.352 44.752 45.100 0.007 0.000 0.838 50 G HN 0.711 nan 8.290 nan 0.000 0.579 51 T N -2.072 112.488 114.554 0.009 0.000 2.943 51 T HA 0.957 5.307 4.350 0.000 0.000 0.284 51 T C -0.004 174.724 174.700 0.048 0.000 1.015 51 T CA 0.093 62.210 62.100 0.028 0.000 1.042 51 T CB 1.981 70.779 68.868 -0.117 0.000 1.055 51 T HN 2.389 nan 8.240 nan 0.000 0.500 52 A N 1.516 124.319 122.820 -0.029 0.000 2.530 52 A HA 0.558 4.878 4.320 0.000 0.000 0.297 52 A C -0.429 177.028 177.584 -0.211 0.000 1.059 52 A CA -0.955 50.895 52.037 -0.312 0.000 0.782 52 A CB 0.853 19.289 19.000 -0.940 0.000 1.301 52 A HN 1.062 nan 8.150 nan 0.000 0.394 53 V N 2.895 122.735 119.914 -0.124 0.000 2.681 53 V HA 0.032 4.152 4.120 0.000 0.000 0.306 53 V C 1.517 177.587 176.094 -0.040 0.000 1.077 53 V CA 1.466 63.739 62.300 -0.045 0.000 1.224 53 V CB 0.207 32.009 31.823 -0.035 0.000 0.879 53 V HN 1.047 nan 8.190 nan 0.000 0.494 54 T N 2.638 117.231 114.554 0.065 0.000 2.914 54 T HA 0.128 4.478 4.350 0.000 0.000 0.240 54 T C 0.621 175.441 174.700 0.201 0.000 1.025 54 T CA 0.809 63.004 62.100 0.158 0.000 1.198 54 T CB 0.153 69.149 68.868 0.214 0.000 0.892 54 T HN 0.880 nan 8.240 nan 0.000 0.417 55 S N 0.049 115.829 115.700 0.135 0.000 2.550 55 S HA 0.721 5.191 4.470 0.000 0.000 0.270 55 S C -1.341 173.313 174.600 0.090 0.000 1.145 55 S CA -0.890 57.366 58.200 0.093 0.000 0.852 55 S CB 2.026 65.264 63.200 0.063 0.000 1.119 55 S HN 0.142 nan 8.310 nan 0.000 0.465 56 V N 1.593 121.559 119.914 0.087 0.000 3.130 56 V HA 0.819 4.939 4.120 0.000 0.000 0.310 56 V C -1.443 174.756 176.094 0.175 0.000 1.158 56 V CA -0.801 61.571 62.300 0.119 0.000 1.029 56 V CB 1.853 33.728 31.823 0.088 0.000 1.057 56 V HN 1.094 nan 8.190 nan 0.000 0.436 57 Y N 1.366 121.682 120.300 0.026 0.000 2.581 57 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 57 Y C -1.672 174.237 175.900 0.014 0.000 1.108 57 Y CA -0.996 57.112 58.100 0.015 0.000 1.033 57 Y CB 1.831 40.301 38.460 0.016 0.000 1.318 57 Y HN 0.552 nan 8.280 nan 0.000 0.459 58 I N 5.720 125.730 120.570 -0.933 0.000 2.500 58 I HA 0.181 4.351 4.170 0.000 0.000 0.286 58 I C 0.768 176.293 176.117 -0.985 0.000 1.063 58 I CA -0.541 60.311 61.300 -0.747 0.000 1.062 58 I CB 1.984 39.781 38.000 -0.339 0.000 1.223 58 I HN 0.991 nan 8.210 nan 0.000 0.435 59 E N 4.756 124.526 120.200 -0.718 0.000 2.598 59 E HA -0.294 4.056 4.350 0.000 0.000 0.250 59 E C -0.093 176.382 176.600 -0.208 0.000 1.037 59 E CA 2.200 58.422 56.400 -0.296 0.000 1.274 59 E CB 0.135 29.776 29.700 -0.098 0.000 1.177 59 E HN 0.563 nan 8.360 nan 0.000 0.490 60 D N 0.656 120.947 120.400 -0.183 0.000 2.472 60 D HA 0.263 4.903 4.640 0.000 0.000 0.234 60 D C -0.294 175.939 176.300 -0.111 0.000 1.088 60 D CA 0.064 54.009 54.000 -0.092 0.000 0.882 60 D CB 1.313 42.082 40.800 -0.053 0.000 1.037 60 D HN 0.195 nan 8.370 nan 0.000 0.520 61 V N -1.137 118.727 119.914 -0.083 0.000 3.206 61 V HA 0.560 4.680 4.120 0.000 0.000 0.305 61 V C -0.347 175.770 176.094 0.038 0.000 1.257 61 V CA -0.840 61.427 62.300 -0.056 0.000 1.057 61 V CB 2.242 33.992 31.823 -0.122 0.000 1.075 61 V HN 0.289 nan 8.190 nan 0.000 0.443 62 L N -0.226 121.035 121.223 0.063 0.000 3.569 62 L HA 0.523 4.863 4.340 0.000 0.000 0.178 62 L C 0.293 177.304 176.870 0.235 0.000 1.286 62 L CA -0.136 54.819 54.840 0.191 0.000 0.952 62 L CB 0.230 42.504 42.059 0.358 0.000 1.540 62 L HN 0.995 nan 8.230 nan 0.000 0.661 63 H N -0.648 118.441 119.070 0.032 0.000 2.855 63 H HA 0.204 4.760 4.556 0.000 0.000 0.363 63 H C -0.101 175.183 175.328 -0.074 0.000 1.185 63 H CA -0.590 55.469 56.048 0.019 0.000 1.174 63 H CB 0.751 30.581 29.762 0.112 0.000 1.857 63 H HN 0.377 nan 8.280 nan 0.000 0.565 64 E N 0.466 120.513 120.200 -0.256 0.000 2.265 64 E HA -0.120 4.230 4.350 0.000 0.000 0.196 64 E C -0.158 176.041 176.600 -0.669 0.000 0.996 64 E CA 1.153 57.235 56.400 -0.530 0.000 0.832 64 E CB -0.344 28.931 29.700 -0.707 0.000 0.756 64 E HN 0.415 nan 8.360 nan 0.000 0.491 65 F N 1.694 121.516 119.950 -0.214 0.000 2.798 65 F HA 0.317 4.844 4.527 0.000 0.000 0.291 65 F C 0.510 176.061 175.800 -0.416 0.000 1.174 65 F CA -0.598 57.292 58.000 -0.182 0.000 1.392 65 F CB 0.437 39.486 39.000 0.082 0.000 0.966 65 F HN -0.144 nan 8.300 nan 0.000 0.509 66 S N -0.561 114.854 115.700 -0.474 0.000 2.719 66 S HA 0.592 5.062 4.470 0.000 0.000 0.285 66 S C 0.305 174.827 174.600 -0.131 0.000 1.137 66 S CA -0.459 57.536 58.200 -0.341 0.000 1.012 66 S CB 1.925 64.916 63.200 -0.348 0.000 1.134 66 S HN 0.278 nan 8.310 nan 0.000 0.544 67 T N 0.010 114.520 114.554 -0.073 0.000 2.742 67 T HA 0.774 5.124 4.350 0.000 0.000 0.282 67 T C -1.733 172.945 174.700 -0.037 0.000 1.025 67 T CA -0.816 61.261 62.100 -0.039 0.000 1.020 67 T CB 0.553 69.416 68.868 -0.009 0.000 1.317 67 T HN 0.561 nan 8.240 nan 0.000 0.538 68 I N 0.772 121.327 120.570 -0.025 0.000 2.656 68 I HA 0.623 4.793 4.170 0.000 0.000 0.292 68 I C -2.910 173.199 176.117 -0.014 0.000 1.144 68 I CA -2.619 58.666 61.300 -0.025 0.000 1.038 68 I CB 2.545 40.525 38.000 -0.034 0.000 1.244 68 I HN 0.405 nan 8.210 nan 0.000 0.420 69 P HA 0.269 nan 4.420 nan 0.000 0.288 69 P C 0.683 177.977 177.300 -0.010 0.000 1.267 69 P CA 0.212 63.308 63.100 -0.008 0.000 0.815 69 P CB 1.735 33.431 31.700 -0.007 0.000 0.989 70 G N 1.532 110.329 108.800 -0.006 0.000 2.175 70 G HA2 -0.202 3.758 3.960 0.000 0.000 0.265 70 G HA3 -0.202 3.758 3.960 0.000 0.000 0.265 70 G C -0.074 174.823 174.900 -0.006 0.000 0.979 70 G CA 0.299 45.396 45.100 -0.006 0.000 0.663 70 G HN 0.559 nan 8.290 nan 0.000 0.533 71 V N 1.041 120.951 119.914 -0.006 0.000 2.538 71 V HA 0.342 4.462 4.120 0.000 0.000 0.265 71 V C 1.339 177.434 176.094 0.002 0.000 0.977 71 V CA -0.263 62.034 62.300 -0.004 0.000 0.852 71 V CB 1.213 33.026 31.823 -0.017 0.000 1.058 71 V HN 0.232 nan 8.190 nan 0.000 0.462 72 K N 2.042 122.449 120.400 0.012 0.000 2.077 72 K HA -0.178 4.142 4.320 0.000 0.000 0.213 72 K C 0.833 177.443 176.600 0.017 0.000 1.051 72 K CA 1.654 57.950 56.287 0.015 0.000 0.929 72 K CB 0.213 32.726 32.500 0.022 0.000 0.715 72 K HN 0.680 nan 8.250 nan 0.000 0.451 73 E N 1.962 122.177 120.200 0.025 0.000 2.508 73 E HA -0.125 4.225 4.350 0.000 0.000 0.266 73 E C 0.043 176.644 176.600 0.002 0.000 1.010 73 E CA 0.373 56.786 56.400 0.023 0.000 0.955 73 E CB 0.159 29.872 29.700 0.022 0.000 0.946 73 E HN 0.316 nan 8.360 nan 0.000 0.454 74 D N 0.421 120.821 120.400 0.000 0.000 2.277 74 D HA 0.103 4.743 4.640 0.000 0.000 0.250 74 D C 0.992 177.270 176.300 -0.036 0.000 1.032 74 D CA -0.648 53.344 54.000 -0.013 0.000 0.947 74 D CB 1.296 42.096 40.800 0.000 0.000 1.159 74 D HN 0.039 nan 8.370 nan 0.000 0.460 75 V N 2.160 122.036 119.914 -0.063 0.000 2.214 75 V HA -0.262 3.858 4.120 0.000 0.000 0.247 75 V C 2.410 178.447 176.094 -0.094 0.000 1.051 75 V CA 2.069 64.310 62.300 -0.098 0.000 1.003 75 V CB -0.722 31.005 31.823 -0.160 0.000 0.635 75 V HN 0.616 nan 8.190 nan 0.000 0.447 76 V N 0.028 119.876 119.914 -0.110 0.000 2.282 76 V HA -0.315 3.805 4.120 0.000 0.000 0.249 76 V C 2.475 178.543 176.094 -0.044 0.000 1.057 76 V CA 2.360 64.601 62.300 -0.097 0.000 1.032 76 V CB -0.913 30.860 31.823 -0.083 0.000 0.645 76 V HN 0.691 nan 8.190 nan 0.000 0.447 77 E N 1.099 121.287 120.200 -0.021 0.000 2.045 77 E HA -0.274 4.076 4.350 0.000 0.000 0.212 77 E C 1.896 178.493 176.600 -0.004 0.000 1.039 77 E CA 2.476 58.876 56.400 -0.001 0.000 0.860 77 E CB -0.640 29.067 29.700 0.011 0.000 0.776 77 E HN 0.559 nan 8.360 nan 0.000 0.467 78 I N 0.419 120.982 120.570 -0.013 0.000 2.145 78 I HA -0.341 3.829 4.170 0.000 0.000 0.244 78 I C 2.578 178.685 176.117 -0.016 0.000 1.075 78 I CA 1.672 62.961 61.300 -0.018 0.000 1.332 78 I CB -0.553 37.428 38.000 -0.030 0.000 1.033 78 I HN 0.222 nan 8.210 nan 0.000 0.410 79 I N 0.635 121.190 120.570 -0.026 0.000 2.143 79 I HA -0.365 3.805 4.170 0.000 0.000 0.245 79 I C 2.555 178.665 176.117 -0.011 0.000 1.068 79 I CA 1.737 63.023 61.300 -0.024 0.000 1.326 79 I CB -0.528 37.445 38.000 -0.045 0.000 1.028 79 I HN 0.254 nan 8.210 nan 0.000 0.412 80 L N 0.250 121.469 121.223 -0.007 0.000 1.989 80 L HA -0.243 4.097 4.340 0.000 0.000 0.211 80 L C 2.146 179.018 176.870 0.003 0.000 1.071 80 L CA 1.879 56.720 54.840 0.002 0.000 0.749 80 L CB -0.954 41.108 42.059 0.006 0.000 0.890 80 L HN 0.285 nan 8.230 nan 0.000 0.431 81 N N -0.054 118.650 118.700 0.006 0.000 2.334 81 N HA -0.184 4.556 4.740 0.000 0.000 0.187 81 N C 1.750 177.260 175.510 -0.001 0.000 1.016 81 N CA 1.104 54.159 53.050 0.009 0.000 0.879 81 N CB -0.210 38.277 38.487 -0.001 0.000 0.965 81 N HN 0.329 nan 8.380 nan 0.000 0.438 82 L N 0.084 121.304 121.223 -0.005 0.000 2.127 82 L HA 0.010 4.350 4.340 0.000 0.000 0.203 82 L C 1.747 178.604 176.870 -0.022 0.000 1.080 82 L CA 0.889 55.721 54.840 -0.013 0.000 0.768 82 L CB -0.434 41.621 42.059 -0.006 0.000 0.924 82 L HN 0.064 nan 8.230 nan 0.000 0.444 83 K N 0.329 120.719 120.400 -0.016 0.000 2.360 83 K HA -0.140 4.180 4.320 0.000 0.000 0.201 83 K C 1.827 178.415 176.600 -0.021 0.000 1.046 83 K CA 0.839 57.114 56.287 -0.021 0.000 0.940 83 K CB -0.036 32.464 32.500 0.001 0.000 0.748 83 K HN 0.302 nan 8.250 nan 0.000 0.465 84 E N 0.843 121.036 120.200 -0.012 0.000 2.285 84 E HA -0.070 4.280 4.350 0.000 0.000 0.194 84 E C 0.674 177.270 176.600 -0.007 0.000 0.997 84 E CA 0.079 56.476 56.400 -0.005 0.000 0.845 84 E CB -0.203 29.502 29.700 0.007 0.000 0.782 84 E HN 0.150 nan 8.360 nan 0.000 0.491 85 L N 1.213 122.424 121.223 -0.021 0.000 2.543 85 L HA 0.011 4.351 4.340 0.000 0.000 0.285 85 L C -0.271 176.586 176.870 -0.022 0.000 1.236 85 L CA 0.351 55.171 54.840 -0.033 0.000 0.871 85 L CB 0.741 42.758 42.059 -0.069 0.000 1.121 85 L HN -0.212 nan 8.230 nan 0.000 0.501 86 V N 6.547 126.455 119.914 -0.010 0.000 2.711 86 V HA 0.755 4.875 4.120 0.000 0.000 0.304 86 V C -0.591 175.516 176.094 0.023 0.000 1.097 86 V CA 0.288 62.594 62.300 0.010 0.000 0.906 86 V CB 1.949 33.786 31.823 0.023 0.000 1.015 86 V HN 1.002 nan 8.190 nan 0.000 0.427 87 V N 4.173 124.116 119.914 0.048 0.000 3.149 87 V HA 0.806 4.926 4.120 0.000 0.000 0.310 87 V C -0.714 175.460 176.094 0.134 0.000 1.353 87 V CA -1.149 61.203 62.300 0.087 0.000 1.040 87 V CB 2.157 34.048 31.823 0.114 0.000 1.136 87 V HN 0.881 nan 8.190 nan 0.000 0.477 88 R N -0.662 119.966 120.500 0.214 0.000 2.604 88 R HA 0.567 4.907 4.340 0.000 0.000 0.270 88 R C -2.161 174.407 176.300 0.447 0.000 1.052 88 R CA -0.447 55.810 56.100 0.261 0.000 0.902 88 R CB 2.260 32.645 30.300 0.141 0.000 1.233 88 R HN 0.625 nan 8.270 nan 0.000 0.455 89 F N 3.663 123.623 119.950 0.017 0.000 2.366 89 F HA 0.288 4.815 4.527 0.000 0.000 0.328 89 F C 1.405 177.213 175.800 0.013 0.000 1.180 89 F CA -0.970 57.039 58.000 0.015 0.000 1.232 89 F CB 0.295 39.304 39.000 0.015 0.000 1.513 89 F HN 0.425 nan 8.300 nan 0.000 0.540 90 L N 0.290 121.594 121.223 0.135 0.000 2.270 90 L HA -0.232 4.108 4.340 0.000 0.000 0.217 90 L C 1.159 178.071 176.870 0.070 0.000 1.107 90 L CA 1.247 56.136 54.840 0.082 0.000 0.772 90 L CB -0.338 41.747 42.059 0.043 0.000 0.902 90 L HN 0.447 nan 8.230 nan 0.000 0.439 91 N N 0.489 119.228 118.700 0.066 0.000 2.462 91 N HA 0.138 4.878 4.740 0.000 0.000 0.242 91 N C -1.983 173.589 175.510 0.104 0.000 1.010 91 N CA -1.629 51.451 53.050 0.051 0.000 0.939 91 N CB 1.431 39.917 38.487 -0.001 0.000 1.127 91 N HN -0.171 nan 8.380 nan 0.000 0.509 92 P HA -0.021 nan 4.420 nan 0.000 0.236 92 P C 0.201 177.551 177.300 0.083 0.000 1.172 92 P CA 0.808 63.961 63.100 0.088 0.000 0.759 92 P CB 0.325 32.057 31.700 0.052 0.000 0.843 93 S N -1.261 114.482 115.700 0.072 0.000 2.548 93 S HA 0.134 4.604 4.470 0.000 0.000 0.215 93 S C 0.709 175.354 174.600 0.077 0.000 0.976 93 S CA -0.016 58.218 58.200 0.055 0.000 0.908 93 S CB -0.311 62.906 63.200 0.029 0.000 0.781 93 S HN 0.153 nan 8.310 nan 0.000 0.519 94 L N 2.864 124.164 121.223 0.129 0.000 2.433 94 L HA 0.221 4.561 4.340 0.000 0.000 0.284 94 L C 1.167 178.251 176.870 0.357 0.000 1.120 94 L CA -0.361 54.578 54.840 0.165 0.000 0.879 94 L CB 0.379 42.423 42.059 -0.025 0.000 1.232 94 L HN 0.094 nan 8.230 nan 0.000 0.454 95 Q N 0.984 120.910 119.800 0.210 0.000 2.376 95 Q HA 0.126 4.466 4.340 0.000 0.000 0.206 95 Q C 0.784 176.911 176.000 0.213 0.000 0.921 95 Q CA 0.388 56.289 55.803 0.164 0.000 0.911 95 Q CB 0.991 29.772 28.738 0.072 0.000 1.032 95 Q HN 0.711 nan 8.270 nan 0.000 0.510 96 T N -0.997 113.709 114.554 0.254 0.000 2.786 96 T HA 0.567 4.917 4.350 0.000 0.000 0.316 96 T C -1.784 173.010 174.700 0.156 0.000 1.503 96 T CA -0.533 61.710 62.100 0.239 0.000 1.019 96 T CB 1.397 70.345 68.868 0.134 0.000 1.415 96 T HN -0.157 nan 8.240 nan 0.000 0.496 97 V N 1.289 121.292 119.914 0.147 0.000 3.264 97 V HA 0.697 4.817 4.120 0.000 0.000 0.294 97 V C -0.819 175.320 176.094 0.075 0.000 1.429 97 V CA -0.954 61.373 62.300 0.046 0.000 1.053 97 V CB 2.373 34.148 31.823 -0.081 0.000 1.128 97 V HN 1.041 nan 8.190 nan 0.000 0.452 98 T N 3.212 117.799 114.554 0.055 0.000 2.906 98 T HA 0.563 4.913 4.350 0.000 0.000 0.302 98 T C -0.760 174.001 174.700 0.102 0.000 1.002 98 T CA -0.264 61.886 62.100 0.083 0.000 0.988 98 T CB 0.802 69.721 68.868 0.084 0.000 0.972 98 T HN 0.419 nan 8.240 nan 0.000 0.447 99 L N 3.927 125.231 121.223 0.136 0.000 2.292 99 L HA 0.519 4.859 4.340 0.000 0.000 0.284 99 L C -0.223 176.941 176.870 0.491 0.000 1.065 99 L CA -0.840 54.156 54.840 0.260 0.000 0.806 99 L CB 1.113 43.221 42.059 0.082 0.000 1.175 99 L HN 0.398 nan 8.230 nan 0.000 0.431 100 L N 4.262 125.684 121.223 0.331 0.000 2.416 100 L HA 0.711 5.051 4.340 0.000 0.000 0.262 100 L C -0.761 176.003 176.870 -0.178 0.000 1.093 100 L CA -0.197 54.721 54.840 0.131 0.000 0.801 100 L CB 1.723 43.814 42.059 0.054 0.000 1.191 100 L HN 0.504 nan 8.230 nan 0.000 0.459 101 L N 2.232 123.222 121.223 -0.387 0.000 2.794 101 L HA 0.592 4.932 4.340 0.000 0.000 0.261 101 L C -2.054 174.608 176.870 -0.348 0.000 0.989 101 L CA -0.436 54.007 54.840 -0.663 0.000 0.900 101 L CB 1.717 42.815 42.059 -1.600 0.000 1.473 101 L HN 0.718 nan 8.230 nan 0.000 0.414 102 K N 2.835 123.070 120.400 -0.275 0.000 2.426 102 K HA 0.763 5.083 4.320 0.000 0.000 0.332 102 K C -1.833 174.690 176.600 -0.128 0.000 1.275 102 K CA -0.261 55.926 56.287 -0.168 0.000 1.121 102 K CB 0.346 32.776 32.500 -0.117 0.000 1.395 102 K HN 0.855 nan 8.250 nan 0.000 0.468 103 A N 2.430 125.182 122.820 -0.114 0.000 2.437 103 A HA 0.947 5.267 4.320 0.000 0.000 0.288 103 A C -1.019 176.528 177.584 -0.061 0.000 1.201 103 A CA -0.355 51.635 52.037 -0.080 0.000 0.795 103 A CB 1.337 20.292 19.000 -0.076 0.000 1.359 103 A HN 0.886 nan 8.150 nan 0.000 0.435 104 E N -1.261 118.913 120.200 -0.043 0.000 2.388 104 E HA 0.510 4.861 4.350 0.000 0.000 0.269 104 E C 0.012 176.599 176.600 -0.022 0.000 1.172 104 E CA -0.230 56.150 56.400 -0.033 0.000 0.887 104 E CB 0.106 29.787 29.700 -0.033 0.000 1.544 104 E HN 2.514 nan 8.360 nan 0.000 0.451 105 G N 0.752 109.542 108.800 -0.017 0.000 2.846 105 G HA2 -0.114 3.846 3.960 0.000 0.000 0.660 105 G HA3 -0.114 3.846 3.960 0.000 0.000 0.660 105 G C -2.579 172.317 174.900 -0.007 0.000 1.464 105 G CA -0.353 44.741 45.100 -0.011 0.000 0.891 105 G HN 0.615 nan 8.290 nan 0.000 0.552 106 P HA 0.205 nan 4.420 nan 0.000 0.259 106 P C 0.074 177.376 177.300 0.004 0.000 1.211 106 P CA 0.801 63.901 63.100 0.001 0.000 0.810 106 P CB 0.174 31.875 31.700 0.001 0.000 0.815 107 K N 2.120 122.525 120.400 0.009 0.000 2.303 107 K HA 0.594 4.914 4.320 0.000 0.000 0.258 107 K C -1.154 175.465 176.600 0.032 0.000 0.846 107 K CA -1.016 55.280 56.287 0.015 0.000 0.686 107 K CB 1.316 33.821 32.500 0.008 0.000 1.425 107 K HN 0.246 nan 8.250 nan 0.000 0.345 108 E N 0.121 120.347 120.200 0.043 0.000 2.446 108 E HA 0.539 4.889 4.350 0.000 0.000 0.276 108 E C -1.817 174.824 176.600 0.067 0.000 0.969 108 E CA -1.140 55.312 56.400 0.087 0.000 0.800 108 E CB 2.768 32.526 29.700 0.097 0.000 1.341 108 E HN 0.345 nan 8.360 nan 0.000 0.460 109 V N 2.640 122.601 119.914 0.079 0.000 2.577 109 V HA 0.454 4.574 4.120 0.000 0.000 0.303 109 V C -0.258 175.834 176.094 -0.004 0.000 1.042 109 V CA -0.938 61.359 62.300 -0.004 0.000 0.872 109 V CB 1.581 33.355 31.823 -0.081 0.000 0.998 109 V HN 0.560 nan 8.190 nan 0.000 0.423 110 K N 1.808 122.229 120.400 0.037 0.000 2.380 110 K HA 0.786 5.106 4.320 0.000 0.000 0.243 110 K C 1.136 177.782 176.600 0.077 0.000 1.071 110 K CA -0.072 56.252 56.287 0.062 0.000 0.942 110 K CB 1.848 34.392 32.500 0.074 0.000 1.324 110 K HN 0.581 nan 8.250 nan 0.000 0.517 111 A N 0.969 123.842 122.820 0.089 0.000 1.843 111 A HA -0.139 4.181 4.320 0.000 0.000 0.213 111 A C 1.929 179.605 177.584 0.155 0.000 1.202 111 A CA 1.738 53.846 52.037 0.119 0.000 0.607 111 A CB -0.644 18.396 19.000 0.067 0.000 0.847 111 A HN 0.792 nan 8.150 nan 0.000 0.445 112 R N 0.283 120.845 120.500 0.103 0.000 2.196 112 R HA -0.287 4.053 4.340 0.000 0.000 0.259 112 R C 1.055 177.421 176.300 0.109 0.000 1.154 112 R CA 2.247 58.404 56.100 0.094 0.000 0.976 112 R CB -1.463 28.876 30.300 0.065 0.000 0.888 112 R HN 0.373 nan 8.270 nan 0.000 0.453 113 D N 0.106 120.562 120.400 0.093 0.000 2.315 113 D HA -0.071 4.569 4.640 0.000 0.000 0.211 113 D C 0.345 176.664 176.300 0.032 0.000 0.977 113 D CA 0.783 54.811 54.000 0.046 0.000 0.894 113 D CB -0.221 40.584 40.800 0.008 0.000 0.910 113 D HN 0.112 nan 8.370 nan 0.000 0.490 114 F N 0.206 120.155 119.950 -0.000 0.000 2.480 114 F HA 0.097 4.624 4.527 0.000 0.000 0.319 114 F C 0.616 176.417 175.800 0.003 0.000 1.230 114 F CA -0.750 57.251 58.000 0.001 0.000 1.285 114 F CB 0.372 39.375 39.000 0.005 0.000 1.208 114 F HN -0.183 nan 8.300 nan 0.000 0.579 115 L N 5.291 126.634 121.223 0.199 0.000 2.456 115 L HA 0.251 4.591 4.340 0.000 0.000 0.277 115 L C -2.236 174.728 176.870 0.156 0.000 1.124 115 L CA -1.639 53.278 54.840 0.128 0.000 0.880 115 L CB -0.508 41.608 42.059 0.096 0.000 1.192 115 L HN 0.270 nan 8.230 nan 0.000 0.463 116 P HA 0.157 nan 4.420 nan 0.000 0.265 116 P C -1.136 176.189 177.300 0.042 0.000 1.193 116 P CA 0.030 63.170 63.100 0.067 0.000 0.765 116 P CB 0.775 32.503 31.700 0.046 0.000 0.823 117 V N 1.864 121.791 119.914 0.022 0.000 3.007 117 V HA 0.500 4.620 4.120 0.000 0.000 0.311 117 V C 1.064 177.146 176.094 -0.020 0.000 1.120 117 V CA -0.421 61.874 62.300 -0.007 0.000 0.980 117 V CB 1.457 33.261 31.823 -0.031 0.000 1.033 117 V HN 0.608 nan 8.190 nan 0.000 0.429 118 A N 1.782 124.586 122.820 -0.028 0.000 1.862 118 A HA -0.199 4.121 4.320 0.000 0.000 0.214 118 A C 1.387 178.953 177.584 -0.030 0.000 1.228 118 A CA 2.587 54.608 52.037 -0.026 0.000 0.665 118 A CB -0.761 18.222 19.000 -0.028 0.000 0.845 118 A HN 0.932 nan 8.150 nan 0.000 0.459 119 D N -1.162 119.207 120.400 -0.052 0.000 2.363 119 D HA 0.221 4.861 4.640 0.000 0.000 0.226 119 D C 0.243 176.509 176.300 -0.057 0.000 1.020 119 D CA 0.089 54.062 54.000 -0.045 0.000 0.892 119 D CB -0.049 40.718 40.800 -0.055 0.000 0.900 119 D HN 0.148 nan 8.370 nan 0.000 0.531 120 V N 0.610 120.475 119.914 -0.082 0.000 2.904 120 V HA 0.326 4.446 4.120 0.000 0.000 0.305 120 V C 0.218 176.315 176.094 0.004 0.000 1.067 120 V CA -0.456 61.802 62.300 -0.069 0.000 1.044 120 V CB 1.697 33.456 31.823 -0.106 0.000 1.050 120 V HN 0.029 nan 8.190 nan 0.000 0.475 121 E N 2.600 122.825 120.200 0.043 0.000 2.428 121 E HA 0.325 4.675 4.350 0.000 0.000 0.307 121 E C -1.471 175.161 176.600 0.052 0.000 0.902 121 E CA -0.548 55.880 56.400 0.046 0.000 0.799 121 E CB 1.142 30.872 29.700 0.050 0.000 1.351 121 E HN 0.621 nan 8.360 nan 0.000 0.392 122 I N 5.151 125.743 120.570 0.036 0.000 2.529 122 I HA 0.016 4.186 4.170 0.000 0.000 0.284 122 I C 1.501 177.640 176.117 0.036 0.000 1.082 122 I CA -0.349 60.968 61.300 0.028 0.000 1.406 122 I CB 0.698 38.708 38.000 0.016 0.000 1.405 122 I HN 0.628 nan 8.210 nan 0.000 0.548 123 M N 3.925 123.547 119.600 0.036 0.000 2.248 123 M HA -0.004 4.476 4.480 0.000 0.000 0.265 123 M C 0.476 176.799 176.300 0.038 0.000 1.079 123 M CA 1.177 56.501 55.300 0.040 0.000 1.150 123 M CB -1.268 31.358 32.600 0.043 0.000 1.366 123 M HN 0.614 nan 8.290 nan 0.000 0.433 124 N N 1.566 120.287 118.700 0.035 0.000 2.817 124 N HA 0.218 4.958 4.740 0.000 0.000 0.234 124 N C -2.340 173.194 175.510 0.040 0.000 1.066 124 N CA -1.923 51.150 53.050 0.038 0.000 0.926 124 N CB 0.226 38.736 38.487 0.038 0.000 1.176 124 N HN 0.106 nan 8.380 nan 0.000 0.506 125 P HA -0.049 nan 4.420 nan 0.000 0.222 125 P C -0.035 177.299 177.300 0.056 0.000 1.153 125 P CA 0.806 63.937 63.100 0.051 0.000 0.798 125 P CB 0.507 32.235 31.700 0.047 0.000 0.796 126 D N -0.118 120.314 120.400 0.053 0.000 2.324 126 D HA 0.038 4.678 4.640 0.000 0.000 0.235 126 D C 0.541 176.885 176.300 0.073 0.000 1.095 126 D CA -0.028 54.007 54.000 0.059 0.000 0.871 126 D CB -0.065 40.765 40.800 0.050 0.000 0.906 126 D HN 0.129 nan 8.370 nan 0.000 0.522 127 L N 1.651 122.915 121.223 0.069 0.000 2.418 127 L HA 0.069 4.409 4.340 0.000 0.000 0.274 127 L C -0.102 176.824 176.870 0.094 0.000 1.135 127 L CA -0.184 54.701 54.840 0.075 0.000 0.870 127 L CB 0.412 42.501 42.059 0.049 0.000 1.154 127 L HN -0.051 nan 8.230 nan 0.000 0.462 128 H N 4.467 123.556 119.070 0.032 0.000 2.722 128 H HA 0.311 4.867 4.556 0.000 0.000 0.328 128 H C 0.566 175.916 175.328 0.035 0.000 1.067 128 H CA 0.287 56.354 56.048 0.031 0.000 1.447 128 H CB 0.738 30.512 29.762 0.021 0.000 1.469 128 H HN 0.714 nan 8.280 nan 0.000 0.544 129 I N 3.167 123.342 120.570 -0.659 0.000 3.194 129 I HA 0.430 4.600 4.170 0.000 0.000 0.271 129 I C 0.715 176.482 176.117 -0.582 0.000 1.150 129 I CA 0.503 61.557 61.300 -0.410 0.000 1.440 129 I CB 0.154 38.053 38.000 -0.167 0.000 1.276 129 I HN 0.635 nan 8.210 nan 0.000 0.457 130 A N 0.466 122.778 122.820 -0.847 0.000 2.438 130 A HA 0.638 4.958 4.320 0.000 0.000 0.301 130 A C -1.022 176.567 177.584 0.008 0.000 1.101 130 A CA -0.203 51.663 52.037 -0.286 0.000 0.621 130 A CB 0.714 19.654 19.000 -0.101 0.000 1.350 130 A HN 0.123 nan 8.150 nan 0.000 0.496 131 T N -0.770 113.866 114.554 0.136 0.000 2.893 131 T HA 0.750 5.100 4.350 0.000 0.000 0.293 131 T C -0.564 174.165 174.700 0.048 0.000 1.027 131 T CA -0.553 61.622 62.100 0.126 0.000 0.988 131 T CB 1.013 69.966 68.868 0.141 0.000 1.043 131 T HN 0.719 nan 8.240 nan 0.000 0.461 132 L N 1.629 122.868 121.223 0.027 0.000 2.304 132 L HA 0.804 5.144 4.340 0.000 0.000 0.268 132 L C 0.468 177.343 176.870 0.008 0.000 1.010 132 L CA -1.070 53.774 54.840 0.007 0.000 0.813 132 L CB 1.819 43.873 42.059 -0.008 0.000 1.315 132 L HN 1.006 nan 8.230 nan 0.000 0.445 133 E N -1.083 119.117 120.200 0.001 0.000 2.151 133 E HA 0.313 4.663 4.350 0.000 0.000 0.197 133 E C -1.197 175.401 176.600 -0.003 0.000 1.085 133 E CA -0.871 55.530 56.400 0.001 0.000 0.873 133 E CB 0.661 30.363 29.700 0.003 0.000 2.021 133 E HN 0.246 nan 8.360 nan 0.000 0.468 134 E N 0.343 120.542 120.200 -0.002 0.000 2.376 134 E HA 0.207 4.557 4.350 0.000 0.000 0.266 134 E C 0.752 177.349 176.600 -0.006 0.000 1.009 134 E CA 1.359 57.757 56.400 -0.004 0.000 0.902 134 E CB 0.880 30.578 29.700 -0.002 0.000 0.972 134 E HN 0.842 nan 8.360 nan 0.000 0.439 135 G N 3.184 111.979 108.800 -0.007 0.000 2.480 135 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 135 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 135 G C 0.792 175.684 174.900 -0.013 0.000 1.073 135 G CA 0.289 45.384 45.100 -0.009 0.000 0.643 135 G HN 0.770 nan 8.290 nan 0.000 0.525 136 G N 0.743 109.536 108.800 -0.012 0.000 2.307 136 G HA2 0.429 4.389 3.960 0.000 0.000 0.271 136 G HA3 0.429 4.389 3.960 0.000 0.000 0.271 136 G C 0.117 175.003 174.900 -0.022 0.000 1.191 136 G CA 0.760 45.851 45.100 -0.016 0.000 1.024 136 G HN 0.724 nan 8.290 nan 0.000 0.441 137 R N 2.082 122.564 120.500 -0.030 0.000 2.807 137 R HA 0.685 5.025 4.340 0.000 0.000 0.276 137 R C -1.648 174.621 176.300 -0.052 0.000 0.979 137 R CA -0.956 55.121 56.100 -0.038 0.000 0.928 137 R CB 1.639 31.918 30.300 -0.035 0.000 1.191 137 R HN 0.420 nan 8.270 nan 0.000 0.471 138 L N 2.907 124.092 121.223 -0.064 0.000 2.408 138 L HA 0.601 4.941 4.340 0.000 0.000 0.268 138 L C -1.814 174.998 176.870 -0.097 0.000 0.986 138 L CA -0.372 54.418 54.840 -0.083 0.000 0.820 138 L CB 2.019 44.025 42.059 -0.088 0.000 1.303 138 L HN 0.731 nan 8.230 nan 0.000 0.411 139 N N 5.673 124.308 118.700 -0.108 0.000 2.493 139 N HA 0.700 5.440 4.740 0.000 0.000 0.279 139 N C -1.598 173.838 175.510 -0.123 0.000 1.082 139 N CA -0.325 52.660 53.050 -0.108 0.000 0.963 139 N CB 1.854 40.292 38.487 -0.082 0.000 1.627 139 N HN 0.785 nan 8.380 nan 0.000 0.499 140 M N 0.953 120.495 119.600 -0.097 0.000 3.008 140 M HA 0.578 5.058 4.480 0.000 0.000 0.271 140 M C -1.815 174.516 176.300 0.052 0.000 1.265 140 M CA -0.374 54.893 55.300 -0.056 0.000 0.817 140 M CB 0.733 33.305 32.600 -0.046 0.000 1.638 140 M HN 0.353 nan 8.290 nan 0.000 0.479 141 E N 1.066 121.355 120.200 0.149 0.000 2.409 141 E HA 0.553 4.903 4.350 0.000 0.000 0.259 141 E C -1.383 175.341 176.600 0.207 0.000 0.932 141 E CA -0.686 55.831 56.400 0.196 0.000 0.809 141 E CB 2.457 32.290 29.700 0.221 0.000 1.341 141 E HN 0.460 nan 8.360 nan 0.000 0.405 142 V N 3.561 123.617 119.914 0.238 0.000 2.389 142 V HA 0.196 4.316 4.120 0.000 0.000 0.264 142 V C 0.425 176.597 176.094 0.129 0.000 1.049 142 V CA -0.367 62.044 62.300 0.185 0.000 0.932 142 V CB 0.567 32.498 31.823 0.181 0.000 1.011 142 V HN 0.486 nan 8.190 nan 0.000 0.475 143 R N 4.515 125.083 120.500 0.115 0.000 2.349 143 R HA 0.658 4.998 4.340 0.000 0.000 0.299 143 R C -1.056 175.309 176.300 0.108 0.000 1.027 143 R CA -0.015 56.149 56.100 0.107 0.000 0.958 143 R CB 1.453 31.814 30.300 0.102 0.000 1.047 143 R HN 0.484 nan 8.270 nan 0.000 0.468 144 V N 2.756 122.748 119.914 0.131 0.000 3.160 144 V HA 0.565 4.685 4.120 0.000 0.000 0.310 144 V C -0.515 175.715 176.094 0.226 0.000 1.181 144 V CA -0.885 61.511 62.300 0.159 0.000 1.047 144 V CB 2.614 34.531 31.823 0.157 0.000 1.068 144 V HN 0.752 nan 8.190 nan 0.000 0.441 145 D N 0.028 120.580 120.400 0.254 0.000 2.623 145 D HA 0.322 4.962 4.640 0.000 0.000 0.241 145 D C -1.221 175.144 176.300 0.108 0.000 1.241 145 D CA -0.661 53.475 54.000 0.227 0.000 0.788 145 D CB 3.170 44.094 40.800 0.208 0.000 1.413 145 D HN 0.509 nan 8.370 nan 0.000 0.429 146 R N 0.262 120.679 120.500 -0.137 0.000 2.490 146 R HA 0.618 4.958 4.340 0.000 0.000 0.278 146 R C 0.107 176.068 176.300 -0.566 0.000 1.069 146 R CA 0.020 55.913 56.100 -0.344 0.000 1.080 146 R CB 0.825 30.952 30.300 -0.288 0.000 1.030 146 R HN 0.558 nan 8.270 nan 0.000 0.491 147 G N 1.130 109.538 108.800 -0.653 0.000 2.348 147 G HA2 0.364 4.324 3.960 0.000 0.000 0.296 147 G HA3 0.364 4.324 3.960 0.000 0.000 0.296 147 G C -1.521 173.109 174.900 -0.451 0.000 1.258 147 G CA -0.108 44.360 45.100 -1.053 0.000 0.868 147 G HN 0.759 nan 8.290 nan 0.000 0.488 148 V N -3.010 116.721 119.914 -0.306 0.000 3.087 148 V HA 0.954 5.074 4.120 0.000 0.000 0.306 148 V C 0.872 177.094 176.094 0.213 0.000 1.187 148 V CA 0.431 62.758 62.300 0.045 0.000 0.999 148 V CB 0.984 32.799 31.823 -0.013 0.000 1.049 148 V HN 2.935 nan 8.190 nan 0.000 0.431 149 G N 1.224 110.150 108.800 0.210 0.000 2.692 149 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 149 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 149 G C -1.004 174.065 174.900 0.282 0.000 1.340 149 G CA 0.655 45.881 45.100 0.210 0.000 0.896 149 G HN 2.191 nan 8.290 nan 0.000 0.570 150 Y N -0.392 119.951 120.300 0.072 0.000 2.342 150 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 150 Y C 0.203 176.122 175.900 0.030 0.000 1.067 150 Y CA -0.850 57.256 58.100 0.009 0.000 1.128 150 Y CB 1.750 40.205 38.460 -0.009 0.000 1.200 150 Y HN 0.614 nan 8.280 nan 0.000 0.464 151 V N 8.338 127.867 119.914 -0.642 0.000 2.483 151 V HA 0.383 4.503 4.120 0.000 0.000 0.297 151 V C -2.387 173.232 176.094 -0.790 0.000 1.027 151 V CA -2.057 59.930 62.300 -0.522 0.000 0.855 151 V CB 1.659 33.311 31.823 -0.284 0.000 0.995 151 V HN 0.706 nan 8.190 nan 0.000 0.424 152 P HA 0.139 nan 4.420 nan 0.000 0.271 152 P C 0.605 177.887 177.300 -0.030 0.000 1.216 152 P CA -0.014 62.920 63.100 -0.276 0.000 0.771 152 P CB 1.609 33.267 31.700 -0.069 0.000 0.864 153 A N 3.732 126.561 122.820 0.014 0.000 2.024 153 A HA -0.195 4.125 4.320 0.000 0.000 0.220 153 A C 1.800 179.399 177.584 0.024 0.000 1.164 153 A CA 1.599 53.706 52.037 0.116 0.000 0.643 153 A CB -0.897 18.131 19.000 0.047 0.000 0.806 153 A HN 0.509 nan 8.150 nan 0.000 0.451 154 E N -0.503 119.717 120.200 0.034 0.000 2.358 154 E HA -0.042 4.308 4.350 0.000 0.000 0.195 154 E C 1.846 178.461 176.600 0.026 0.000 1.010 154 E CA 1.112 57.525 56.400 0.020 0.000 0.856 154 E CB -0.026 29.697 29.700 0.038 0.000 0.795 154 E HN 0.742 nan 8.360 nan 0.000 0.504 155 K N 0.541 120.981 120.400 0.068 0.000 2.063 155 K HA -0.059 4.261 4.320 0.000 0.000 0.204 155 K C 0.982 177.638 176.600 0.093 0.000 1.039 155 K CA 0.689 57.020 56.287 0.074 0.000 0.957 155 K CB 0.078 32.621 32.500 0.073 0.000 0.764 155 K HN 0.251 nan 8.250 nan 0.000 0.447 156 H N -0.098 118.965 119.070 -0.012 0.000 2.768 156 H HA 0.204 4.760 4.556 0.000 0.000 0.219 156 H C -0.174 175.156 175.328 0.003 0.000 1.898 156 H CA -0.236 55.813 56.048 0.002 0.000 1.313 156 H CB -0.783 28.988 29.762 0.016 0.000 1.701 156 H HN 0.322 nan 8.280 nan 0.000 0.534 157 G N 2.858 111.526 108.800 -0.220 0.000 2.909 157 G HA2 0.227 4.187 3.960 0.000 0.000 0.269 157 G HA3 0.227 4.187 3.960 0.000 0.000 0.269 157 G C 0.062 174.844 174.900 -0.196 0.000 0.726 157 G CA -0.490 44.466 45.100 -0.239 0.000 2.082 157 G HN 0.623 nan 8.290 nan 0.000 0.588 158 I N 1.624 122.025 120.570 -0.282 0.000 2.297 158 I HA 0.337 4.507 4.170 0.000 0.000 0.291 158 I C 0.431 176.497 176.117 -0.085 0.000 1.033 158 I CA -0.567 60.661 61.300 -0.120 0.000 1.253 158 I CB 1.099 39.082 38.000 -0.028 0.000 1.396 158 I HN 0.396 nan 8.210 nan 0.000 0.476 159 K N 4.278 124.646 120.400 -0.054 0.000 2.395 159 K HA 0.610 4.930 4.320 0.000 0.000 0.245 159 K C -0.899 175.679 176.600 -0.037 0.000 1.017 159 K CA -0.876 55.387 56.287 -0.040 0.000 0.852 159 K CB 2.548 35.025 32.500 -0.038 0.000 1.311 159 K HN 0.266 nan 8.250 nan 0.000 0.452 160 D N -0.902 119.466 120.400 -0.054 0.000 2.266 160 D HA 0.113 4.753 4.640 0.000 0.000 0.304 160 D C -0.199 176.034 176.300 -0.112 0.000 1.080 160 D CA 0.038 53.999 54.000 -0.065 0.000 0.850 160 D CB 0.904 41.673 40.800 -0.052 0.000 1.515 160 D HN 0.281 nan 8.370 nan 0.000 0.531 161 R N 1.194 121.594 120.500 -0.167 0.000 2.758 161 R HA 0.401 4.741 4.340 0.000 0.000 0.265 161 R C 1.469 177.677 176.300 -0.153 0.000 1.016 161 R CA -0.480 55.456 56.100 -0.273 0.000 1.040 161 R CB 1.435 31.338 30.300 -0.660 0.000 1.152 161 R HN 0.036 nan 8.270 nan 0.000 0.503 162 I N -1.574 118.922 120.570 -0.122 0.000 3.176 162 I HA -0.008 4.162 4.170 0.000 0.000 0.275 162 I C 0.290 176.431 176.117 0.041 0.000 1.298 162 I CA 1.090 62.375 61.300 -0.025 0.000 1.445 162 I CB 0.055 38.054 38.000 -0.002 0.000 1.075 162 I HN 0.241 nan 8.210 nan 0.000 0.482 163 N N 1.484 120.229 118.700 0.074 0.000 2.143 163 N HA 0.305 5.045 4.740 0.000 0.000 0.229 163 N C 0.281 175.976 175.510 0.308 0.000 1.294 163 N CA 0.102 53.306 53.050 0.258 0.000 0.883 163 N CB 1.084 39.866 38.487 0.492 0.000 1.148 163 N HN 0.343 nan 8.380 nan 0.000 0.511 164 A N 1.611 124.480 122.820 0.082 0.000 2.515 164 A HA 0.330 4.650 4.320 0.000 0.000 0.263 164 A C 0.351 177.976 177.584 0.069 0.000 1.096 164 A CA 0.257 52.333 52.037 0.064 0.000 0.769 164 A CB -0.429 18.533 19.000 -0.062 0.000 1.040 164 A HN 0.185 nan 8.150 nan 0.000 0.505 165 I N 5.293 125.918 120.570 0.090 0.000 2.412 165 I HA 0.368 4.538 4.170 0.000 0.000 0.296 165 I C -2.027 174.095 176.117 0.007 0.000 0.987 165 I CA -2.367 58.953 61.300 0.033 0.000 1.180 165 I CB 2.356 40.369 38.000 0.022 0.000 1.340 165 I HN 0.483 nan 8.210 nan 0.000 0.455 166 P HA 0.326 nan 4.420 nan 0.000 0.279 166 P C -1.013 176.281 177.300 -0.011 0.000 1.252 166 P CA -0.296 62.753 63.100 -0.086 0.000 0.811 166 P CB 2.057 33.608 31.700 -0.247 0.000 1.035 167 V N 1.062 121.028 119.914 0.087 0.000 3.007 167 V HA 0.202 4.322 4.120 0.000 0.000 0.311 167 V C -0.233 175.916 176.094 0.092 0.000 1.120 167 V CA -0.750 61.594 62.300 0.075 0.000 0.980 167 V CB 2.063 33.907 31.823 0.035 0.000 1.033 167 V HN 0.473 nan 8.190 nan 0.000 0.429 168 D N 3.290 123.700 120.400 0.017 0.000 2.363 168 D HA 0.304 4.944 4.640 0.000 0.000 0.263 168 D C 0.235 176.433 176.300 -0.169 0.000 1.258 168 D CA 0.380 54.319 54.000 -0.102 0.000 0.907 168 D CB 1.391 42.270 40.800 0.131 0.000 1.107 168 D HN 0.725 nan 8.370 nan 0.000 0.495 169 A N 2.358 124.916 122.820 -0.437 0.000 2.320 169 A HA 0.369 4.689 4.320 0.000 0.000 0.287 169 A C 0.516 177.782 177.584 -0.529 0.000 1.181 169 A CA -0.755 50.918 52.037 -0.607 0.000 0.831 169 A CB 0.668 19.095 19.000 -0.955 0.000 1.102 169 A HN 0.432 nan 8.150 nan 0.000 0.513 170 V N 1.213 120.885 119.914 -0.403 0.000 2.260 170 V HA 0.390 4.510 4.120 0.000 0.000 0.262 170 V C 0.430 176.388 176.094 -0.227 0.000 1.163 170 V CA -0.244 61.980 62.300 -0.127 0.000 1.194 170 V CB -1.638 30.183 31.823 -0.004 0.000 1.339 170 V HN 0.751 nan 8.190 nan 0.000 0.492 171 F N 1.487 121.448 119.950 0.019 0.000 2.031 171 F HA -0.044 4.483 4.527 0.000 0.000 0.295 171 F C 2.135 177.930 175.800 -0.008 0.000 1.133 171 F CA 1.751 59.736 58.000 -0.025 0.000 1.188 171 F CB -0.440 38.527 39.000 -0.056 0.000 0.974 171 F HN 0.488 nan 8.300 nan 0.000 0.473 172 S N 3.382 119.210 115.700 0.214 0.000 3.106 172 S HA -0.047 4.423 4.470 0.000 0.000 0.363 172 S C -1.369 173.286 174.600 0.091 0.000 1.191 172 S CA -1.039 57.238 58.200 0.128 0.000 1.191 172 S CB 0.107 63.376 63.200 0.115 0.000 0.884 172 S HN 0.013 nan 8.310 nan 0.000 0.526 173 P HA 0.031 nan 4.420 nan 0.000 0.247 173 P C -0.239 177.111 177.300 0.083 0.000 1.225 173 P CA 0.124 63.265 63.100 0.068 0.000 0.768 173 P CB -0.151 31.584 31.700 0.057 0.000 1.020 174 V N 2.048 122.015 119.914 0.089 0.000 2.408 174 V HA 0.178 4.298 4.120 0.000 0.000 0.267 174 V C 1.918 178.083 176.094 0.119 0.000 1.047 174 V CA -0.343 62.026 62.300 0.115 0.000 0.937 174 V CB 1.031 32.918 31.823 0.106 0.000 0.999 174 V HN 0.009 nan 8.190 nan 0.000 0.472 175 R N 2.929 123.527 120.500 0.164 0.000 2.057 175 R HA 0.120 4.460 4.340 0.000 0.000 0.229 175 R C 1.000 177.361 176.300 0.101 0.000 1.136 175 R CA 1.032 57.212 56.100 0.134 0.000 0.952 175 R CB 0.120 30.537 30.300 0.196 0.000 0.848 175 R HN 0.678 nan 8.270 nan 0.000 0.430 176 R N -0.689 119.951 120.500 0.234 0.000 2.733 176 R HA 0.374 4.714 4.340 0.000 0.000 0.272 176 R C -1.905 174.661 176.300 0.443 0.000 1.029 176 R CA -0.465 55.732 56.100 0.162 0.000 0.888 176 R CB 1.845 31.974 30.300 -0.285 0.000 1.251 176 R HN -0.088 nan 8.270 nan 0.000 0.464 177 V N 0.910 121.014 119.914 0.318 0.000 2.711 177 V HA 0.745 4.865 4.120 0.000 0.000 0.304 177 V C -1.268 175.012 176.094 0.311 0.000 1.097 177 V CA -0.532 61.981 62.300 0.356 0.000 0.906 177 V CB 1.699 33.666 31.823 0.239 0.000 1.015 177 V HN 0.906 nan 8.190 nan 0.000 0.427 178 A N 5.317 128.366 122.820 0.382 0.000 2.402 178 A HA 0.955 5.275 4.320 0.000 0.000 0.291 178 A C -1.181 176.585 177.584 0.304 0.000 1.051 178 A CA -0.438 51.765 52.037 0.276 0.000 0.716 178 A CB 1.229 20.407 19.000 0.297 0.000 1.223 178 A HN 1.345 nan 8.150 nan 0.000 0.425 179 F N 1.087 121.115 119.950 0.130 0.000 2.603 179 F HA 0.871 5.398 4.527 0.000 0.000 0.317 179 F C -0.570 175.282 175.800 0.085 0.000 1.066 179 F CA -0.800 57.264 58.000 0.107 0.000 0.941 179 F CB 1.855 40.906 39.000 0.084 0.000 1.291 179 F HN 0.700 nan 8.300 nan 0.000 0.472 180 Q N 2.231 122.193 119.800 0.270 0.000 2.320 180 Q HA 0.640 4.980 4.340 0.000 0.000 0.272 180 Q C -2.289 173.872 176.000 0.268 0.000 1.023 180 Q CA -0.940 54.931 55.803 0.113 0.000 0.855 180 Q CB 2.322 31.084 28.738 0.041 0.000 1.367 180 Q HN 0.711 nan 8.270 nan 0.000 0.406 181 V N 1.900 121.961 119.914 0.245 0.000 2.834 181 V HA 0.617 4.737 4.120 0.000 0.000 0.313 181 V C -0.256 175.910 176.094 0.121 0.000 1.060 181 V CA -0.308 62.113 62.300 0.201 0.000 0.989 181 V CB 1.491 33.438 31.823 0.207 0.000 1.041 181 V HN 0.935 nan 8.190 nan 0.000 0.459 182 E N 0.484 120.743 120.200 0.099 0.000 2.381 182 E HA 0.317 4.667 4.350 0.000 0.000 0.286 182 E C -1.801 174.836 176.600 0.062 0.000 0.960 182 E CA -0.827 55.615 56.400 0.071 0.000 0.793 182 E CB 1.555 31.293 29.700 0.062 0.000 1.225 182 E HN 0.518 nan 8.360 nan 0.000 0.420 183 D N 1.158 121.589 120.400 0.051 0.000 2.443 183 D HA 0.241 4.881 4.640 0.000 0.000 0.234 183 D C -0.491 175.832 176.300 0.038 0.000 1.172 183 D CA 1.395 55.422 54.000 0.044 0.000 0.878 183 D CB 0.929 41.751 40.800 0.037 0.000 1.204 183 D HN 0.442 nan 8.370 nan 0.000 0.453 184 T N -0.344 114.231 114.554 0.035 0.000 2.982 184 T HA 0.489 4.839 4.350 0.000 0.000 0.321 184 T C -0.767 173.947 174.700 0.023 0.000 1.229 184 T CA -0.995 61.121 62.100 0.028 0.000 1.044 184 T CB 0.837 69.723 68.868 0.030 0.000 1.184 184 T HN 0.488 nan 8.240 nan 0.000 0.477 185 R N 2.655 123.166 120.500 0.018 0.000 2.603 185 R HA 0.827 5.167 4.340 0.000 0.000 0.231 185 R C -0.322 175.984 176.300 0.011 0.000 1.263 185 R CA -0.814 55.294 56.100 0.014 0.000 1.102 185 R CB 0.250 30.557 30.300 0.012 0.000 1.527 185 R HN 0.441 nan 8.270 nan 0.000 0.554 186 L N -2.017 119.210 121.223 0.008 0.000 4.013 186 L HA 0.286 4.626 4.340 0.000 0.000 0.387 186 L C 0.526 177.398 176.870 0.004 0.000 1.204 186 L CA 1.355 56.198 54.840 0.005 0.000 1.313 186 L CB 0.913 42.974 42.059 0.004 0.000 1.538 186 L HN 1.117 nan 8.230 nan 0.000 0.625 187 G N 0.103 108.906 108.800 0.005 0.000 2.284 187 G HA2 -0.387 3.573 3.960 0.000 0.000 0.247 187 G HA3 -0.387 3.573 3.960 0.000 0.000 0.247 187 G C 0.778 175.680 174.900 0.004 0.000 1.012 187 G CA 0.925 46.027 45.100 0.004 0.000 0.618 187 G HN 0.542 nan 8.290 nan 0.000 0.521 188 Q N -1.053 118.749 119.800 0.004 0.000 2.546 188 Q HA 0.329 4.669 4.340 0.000 0.000 0.203 188 Q C 0.968 176.971 176.000 0.005 0.000 0.740 188 Q CA -0.490 55.315 55.803 0.004 0.000 0.879 188 Q CB 0.520 29.259 28.738 0.002 0.000 1.265 188 Q HN 0.407 nan 8.270 nan 0.000 0.585 189 R N 1.219 121.723 120.500 0.005 0.000 2.229 189 R HA 0.401 4.741 4.340 0.000 0.000 0.328 189 R C -0.283 176.024 176.300 0.012 0.000 1.009 189 R CA 0.120 56.224 56.100 0.008 0.000 0.864 189 R CB 1.422 31.725 30.300 0.006 0.000 1.085 189 R HN 0.213 nan 8.270 nan 0.000 0.453 190 T N -0.231 114.332 114.554 0.015 0.000 2.959 190 T HA -0.057 4.293 4.350 0.000 0.000 0.254 190 T C 0.935 175.650 174.700 0.024 0.000 1.003 190 T CA -0.014 62.096 62.100 0.018 0.000 0.950 190 T CB 0.198 69.075 68.868 0.016 0.000 1.090 190 T HN 0.653 nan 8.240 nan 0.000 0.503 191 D N 1.675 122.090 120.400 0.025 0.000 2.378 191 D HA -0.009 4.631 4.640 0.000 0.000 0.227 191 D C 0.616 176.941 176.300 0.042 0.000 1.012 191 D CA 0.030 54.050 54.000 0.033 0.000 0.905 191 D CB -0.280 40.539 40.800 0.032 0.000 0.895 191 D HN 0.351 nan 8.370 nan 0.000 0.532 192 L N 1.060 122.305 121.223 0.037 0.000 2.461 192 L HA 0.088 4.428 4.340 0.000 0.000 0.272 192 L C 0.424 177.327 176.870 0.056 0.000 1.197 192 L CA -0.061 54.805 54.840 0.042 0.000 0.836 192 L CB 0.240 42.316 42.059 0.028 0.000 1.105 192 L HN -0.224 nan 8.230 nan 0.000 0.477 193 D N 1.449 121.892 120.400 0.072 0.000 2.354 193 D HA 0.316 4.956 4.640 0.000 0.000 0.247 193 D C -0.037 176.309 176.300 0.076 0.000 1.138 193 D CA -0.054 53.998 54.000 0.086 0.000 0.958 193 D CB 0.854 41.724 40.800 0.117 0.000 1.144 193 D HN 0.302 nan 8.370 nan 0.000 0.458 194 K N 1.884 122.335 120.400 0.085 0.000 2.790 194 K HA 0.238 4.558 4.320 0.000 0.000 0.253 194 K C -1.770 174.893 176.600 0.104 0.000 1.082 194 K CA -0.646 55.690 56.287 0.081 0.000 1.067 194 K CB 0.540 33.080 32.500 0.066 0.000 1.284 194 K HN 0.249 nan 8.250 nan 0.000 0.529 195 L N 3.041 124.330 121.223 0.110 0.000 2.290 195 L HA 0.419 4.759 4.340 0.000 0.000 0.284 195 L C -0.775 176.183 176.870 0.147 0.000 1.078 195 L CA 0.736 55.656 54.840 0.134 0.000 0.815 195 L CB 1.423 43.528 42.059 0.075 0.000 1.162 195 L HN 0.508 nan 8.230 nan 0.000 0.435 196 T N 5.751 120.418 114.554 0.189 0.000 2.888 196 T HA 0.663 5.013 4.350 0.000 0.000 0.284 196 T C -1.170 173.676 174.700 0.243 0.000 1.017 196 T CA -0.410 61.798 62.100 0.179 0.000 1.022 196 T CB 1.499 70.455 68.868 0.146 0.000 1.013 196 T HN 0.444 nan 8.240 nan 0.000 0.465 197 L N 2.674 124.038 121.223 0.236 0.000 2.388 197 L HA 0.677 5.017 4.340 0.000 0.000 0.264 197 L C -1.187 175.840 176.870 0.262 0.000 0.998 197 L CA -0.772 54.233 54.840 0.275 0.000 0.817 197 L CB 1.895 44.090 42.059 0.226 0.000 1.338 197 L HN 0.635 nan 8.230 nan 0.000 0.414 198 R N 5.538 126.196 120.500 0.264 0.000 2.500 198 R HA 0.674 5.014 4.340 0.000 0.000 0.299 198 R C -1.328 175.099 176.300 0.212 0.000 1.038 198 R CA -0.511 55.698 56.100 0.183 0.000 0.903 198 R CB 1.534 32.046 30.300 0.353 0.000 1.177 198 R HN 0.505 nan 8.270 nan 0.000 0.455 199 I N 2.036 122.615 120.570 0.015 0.000 2.433 199 I HA 0.428 4.598 4.170 0.000 0.000 0.292 199 I C -0.911 175.220 176.117 0.022 0.000 1.001 199 I CA -0.852 60.518 61.300 0.118 0.000 1.119 199 I CB 1.480 39.560 38.000 0.132 0.000 1.289 199 I HN 0.434 nan 8.210 nan 0.000 0.438 200 W N 5.038 126.522 121.300 0.308 0.000 2.318 200 W HA 0.521 5.181 4.660 0.000 0.000 0.315 200 W C 0.461 177.076 176.519 0.159 0.000 1.033 200 W CA -0.750 56.757 57.345 0.271 0.000 1.275 200 W CB 1.236 30.798 29.460 0.169 0.000 1.250 200 W HN 0.407 nan 8.180 nan 0.000 0.421 201 T N -1.965 112.762 114.554 0.289 0.000 2.910 201 T HA 0.266 4.616 4.350 0.000 0.000 0.279 201 T C 0.674 175.479 174.700 0.174 0.000 0.989 201 T CA -0.550 61.667 62.100 0.194 0.000 0.968 201 T CB 1.599 70.550 68.868 0.139 0.000 1.135 201 T HN 0.416 nan 8.240 nan 0.000 0.562 202 D N -1.578 118.896 120.400 0.123 0.000 2.325 202 D HA 0.221 4.861 4.640 0.000 0.000 0.225 202 D C 1.569 177.921 176.300 0.087 0.000 1.096 202 D CA 0.471 54.530 54.000 0.099 0.000 0.844 202 D CB -0.631 40.211 40.800 0.071 0.000 0.925 202 D HN 1.131 nan 8.370 nan 0.000 0.513 203 G N 0.939 109.795 108.800 0.094 0.000 2.363 203 G HA2 -0.421 3.539 3.960 0.000 0.000 0.238 203 G HA3 -0.421 3.539 3.960 0.000 0.000 0.238 203 G C 1.321 176.261 174.900 0.066 0.000 1.062 203 G CA 0.927 46.074 45.100 0.079 0.000 0.629 203 G HN 0.708 nan 8.290 nan 0.000 0.514 204 S N -0.559 115.178 115.700 0.062 0.000 2.440 204 S HA 0.301 4.771 4.470 0.000 0.000 0.238 204 S C 0.780 175.412 174.600 0.053 0.000 1.010 204 S CA 1.560 59.792 58.200 0.054 0.000 0.972 204 S CB 0.068 63.297 63.200 0.048 0.000 0.774 204 S HN 1.367 nan 8.310 nan 0.000 0.501 205 V N 1.546 121.496 119.914 0.060 0.000 2.569 205 V HA 0.335 4.455 4.120 0.000 0.000 0.301 205 V C -0.098 176.037 176.094 0.070 0.000 1.044 205 V CA -0.899 61.436 62.300 0.058 0.000 0.874 205 V CB 1.405 33.260 31.823 0.052 0.000 1.002 205 V HN 0.211 nan 8.190 nan 0.000 0.424 206 T N 7.444 122.037 114.554 0.067 0.000 2.933 206 T HA 0.050 4.400 4.350 0.000 0.000 0.306 206 T C -1.437 173.325 174.700 0.104 0.000 1.045 206 T CA -0.019 62.128 62.100 0.078 0.000 1.143 206 T CB 1.027 69.939 68.868 0.073 0.000 1.003 206 T HN 0.529 nan 8.240 nan 0.000 0.540 207 P HA -0.144 nan 4.420 nan 0.000 0.216 207 P C 1.622 179.046 177.300 0.208 0.000 1.154 207 P CA 0.532 63.746 63.100 0.190 0.000 0.865 207 P CB 0.038 31.882 31.700 0.241 0.000 0.789 208 L N 0.693 122.111 121.223 0.325 0.000 1.932 208 L HA -0.223 4.117 4.340 0.000 0.000 0.217 208 L C 1.992 178.910 176.870 0.081 0.000 1.077 208 L CA 2.016 57.027 54.840 0.284 0.000 0.765 208 L CB -1.798 40.458 42.059 0.328 0.000 0.888 208 L HN -0.050 nan 8.230 nan 0.000 0.433 209 E N 0.470 120.719 120.200 0.081 0.000 2.196 209 E HA -0.395 3.955 4.350 0.000 0.000 0.222 209 E C 2.053 178.657 176.600 0.006 0.000 1.072 209 E CA 1.769 58.193 56.400 0.040 0.000 0.902 209 E CB -0.842 28.884 29.700 0.043 0.000 0.780 209 E HN 0.736 nan 8.360 nan 0.000 0.467 210 A N 1.611 124.434 122.820 0.004 0.000 1.837 210 A HA -0.252 4.068 4.320 0.000 0.000 0.216 210 A C 2.221 179.765 177.584 -0.067 0.000 1.210 210 A CA 1.821 53.846 52.037 -0.019 0.000 0.632 210 A CB -1.108 17.888 19.000 -0.006 0.000 0.843 210 A HN 0.274 nan 8.150 nan 0.000 0.448 211 L N 0.905 122.044 121.223 -0.139 0.000 2.054 211 L HA -0.388 3.952 4.340 0.000 0.000 0.240 211 L C 1.972 178.753 176.870 -0.148 0.000 1.107 211 L CA 3.130 57.839 54.840 -0.217 0.000 0.833 211 L CB -1.445 40.372 42.059 -0.404 0.000 0.929 211 L HN 0.595 nan 8.230 nan 0.000 0.447 212 N N -0.230 118.398 118.700 -0.120 0.000 2.058 212 N HA -0.305 4.435 4.740 0.000 0.000 0.200 212 N C 1.706 177.172 175.510 -0.073 0.000 1.033 212 N CA 2.401 55.395 53.050 -0.095 0.000 0.880 212 N CB -0.764 37.691 38.487 -0.053 0.000 1.069 212 N HN 0.659 nan 8.380 nan 0.000 0.461 213 Q N 0.687 120.457 119.800 -0.049 0.000 2.082 213 Q HA -0.176 4.164 4.340 0.000 0.000 0.211 213 Q C 2.293 178.272 176.000 -0.035 0.000 1.002 213 Q CA 2.124 57.906 55.803 -0.034 0.000 0.868 213 Q CB -0.347 28.379 28.738 -0.020 0.000 0.931 213 Q HN 0.517 nan 8.270 nan 0.000 0.414 214 A N 0.899 123.693 122.820 -0.044 0.000 1.841 214 A HA -0.216 4.104 4.320 0.000 0.000 0.216 214 A C 2.421 179.979 177.584 -0.043 0.000 1.199 214 A CA 2.206 54.221 52.037 -0.037 0.000 0.621 214 A CB -1.453 17.514 19.000 -0.055 0.000 0.835 214 A HN 0.400 nan 8.150 nan 0.000 0.445 215 V N -0.915 118.952 119.914 -0.079 0.000 2.278 215 V HA -0.336 3.784 4.120 0.000 0.000 0.251 215 V C 2.239 178.297 176.094 -0.061 0.000 1.062 215 V CA 3.208 65.457 62.300 -0.086 0.000 1.038 215 V CB -1.092 30.654 31.823 -0.129 0.000 0.646 215 V HN 0.587 nan 8.190 nan 0.000 0.447 216 E N 1.142 121.306 120.200 -0.060 0.000 2.013 216 E HA -0.218 4.132 4.350 0.000 0.000 0.202 216 E C 1.879 178.452 176.600 -0.047 0.000 1.018 216 E CA 2.630 58.996 56.400 -0.056 0.000 0.834 216 E CB -0.866 28.803 29.700 -0.052 0.000 0.770 216 E HN 0.710 nan 8.360 nan 0.000 0.459 217 I N 0.099 120.655 120.570 -0.023 0.000 2.203 217 I HA -0.387 3.783 4.170 0.000 0.000 0.237 217 I C 2.472 178.659 176.117 0.117 0.000 0.993 217 I CA 1.747 63.058 61.300 0.018 0.000 1.277 217 I CB -0.790 37.266 38.000 0.094 0.000 0.984 217 I HN 0.255 nan 8.210 nan 0.000 0.402 218 L N 0.934 122.234 121.223 0.128 0.000 1.956 218 L HA -0.263 4.077 4.340 0.000 0.000 0.216 218 L C 2.712 179.612 176.870 0.049 0.000 1.073 218 L CA 2.101 57.014 54.840 0.122 0.000 0.762 218 L CB -0.888 41.182 42.059 0.018 0.000 0.889 218 L HN 0.176 nan 8.230 nan 0.000 0.433 219 R N -0.499 119.990 120.500 -0.019 0.000 2.136 219 R HA -0.281 4.059 4.340 0.000 0.000 0.242 219 R C 2.317 178.563 176.300 -0.089 0.000 1.131 219 R CA 2.279 58.349 56.100 -0.050 0.000 0.937 219 R CB -0.757 29.506 30.300 -0.062 0.000 0.863 219 R HN 0.605 nan 8.270 nan 0.000 0.435 220 E N -0.127 119.988 120.200 -0.141 0.000 2.114 220 E HA -0.261 4.089 4.350 0.000 0.000 0.199 220 E C 1.881 178.177 176.600 -0.506 0.000 1.008 220 E CA 1.654 57.895 56.400 -0.264 0.000 0.810 220 E CB -0.289 29.244 29.700 -0.278 0.000 0.739 220 E HN 0.570 nan 8.360 nan 0.000 0.456 221 H N 0.182 118.993 119.070 -0.431 0.000 2.387 221 H HA -0.084 4.472 4.556 0.000 0.000 0.299 221 H C 2.351 177.460 175.328 -0.366 0.000 1.090 221 H CA 1.163 56.803 56.048 -0.680 0.000 1.332 221 H CB -0.148 29.472 29.762 -0.236 0.000 1.386 221 H HN 0.227 nan 8.280 nan 0.000 0.516 222 L N 0.442 121.701 121.223 0.060 0.000 2.450 222 L HA -0.126 4.214 4.340 0.000 0.000 0.224 222 L C 2.203 179.245 176.870 0.286 0.000 1.149 222 L CA 0.824 55.814 54.840 0.249 0.000 0.816 222 L CB -0.456 41.619 42.059 0.027 0.000 0.932 222 L HN 0.209 nan 8.230 nan 0.000 0.449 223 T N -1.483 113.080 114.554 0.014 0.000 2.915 223 T HA -0.162 4.188 4.350 0.000 0.000 0.269 223 T C 1.489 176.319 174.700 0.218 0.000 1.071 223 T CA 0.921 63.055 62.100 0.057 0.000 1.132 223 T CB -0.274 68.563 68.868 -0.052 0.000 0.878 223 T HN 0.406 nan 8.240 nan 0.000 0.479 224 Y N -0.009 120.341 120.300 0.085 0.000 2.680 224 Y HA 0.005 4.555 4.550 0.000 0.000 0.303 224 Y C 1.103 176.822 175.900 -0.301 0.000 1.166 224 Y CA -0.216 57.803 58.100 -0.135 0.000 1.344 224 Y CB -0.532 37.783 38.460 -0.241 0.000 1.002 224 Y HN 0.250 nan 8.280 nan 0.000 0.537 225 F N -2.363 117.677 119.950 0.151 0.000 2.704 225 F HA 0.065 4.592 4.527 0.000 0.000 0.304 225 F C 1.923 177.761 175.800 0.064 0.000 1.094 225 F CA -0.053 58.001 58.000 0.090 0.000 1.275 225 F CB -0.054 38.982 39.000 0.060 0.000 1.073 225 F HN -0.161 nan 8.300 nan 0.000 0.586 226 S N -0.419 115.422 115.700 0.236 0.000 2.423 226 S HA -0.134 4.336 4.470 0.000 0.000 0.231 226 S C 1.103 175.760 174.600 0.095 0.000 1.014 226 S CA 0.725 59.012 58.200 0.144 0.000 0.965 226 S CB -0.310 62.961 63.200 0.119 0.000 0.785 226 S HN 0.252 nan 8.310 nan 0.000 0.495 227 N N 2.456 121.202 118.700 0.077 0.000 2.801 227 N HA 0.286 5.026 4.740 0.000 0.000 0.235 227 N C -2.908 172.619 175.510 0.027 0.000 1.069 227 N CA -1.461 51.613 53.050 0.040 0.000 0.946 227 N CB 0.332 38.831 38.487 0.019 0.000 1.212 227 N HN 0.055 nan 8.380 nan 0.000 0.509 228 P HA 0.045 nan 4.420 nan 0.000 0.269 228 P C -0.777 176.530 177.300 0.011 0.000 1.211 228 P CA 0.204 63.321 63.100 0.029 0.000 0.781 228 P CB 0.488 32.207 31.700 0.031 0.000 0.877 229 Q N 0.743 120.548 119.800 0.007 0.000 3.402 229 Q HA 0.508 4.848 4.340 0.000 0.000 0.196 229 Q C -1.324 174.676 176.000 0.001 0.000 0.825 229 Q CA -0.179 55.623 55.803 -0.002 0.000 0.814 229 Q CB 0.215 28.945 28.738 -0.014 0.000 1.454 229 Q HN 0.539 nan 8.270 nan 0.000 0.460 230 A N 1.924 124.746 122.820 0.004 0.000 2.546 230 A HA 0.640 4.960 4.320 0.000 0.000 0.243 230 A C -0.031 177.554 177.584 0.001 0.000 1.063 230 A CA 0.882 52.922 52.037 0.005 0.000 0.757 230 A CB -0.007 18.996 19.000 0.005 0.000 0.991 230 A HN 0.936 nan 8.150 nan 0.000 0.503 231 A N 1.760 124.581 122.820 0.003 0.000 2.564 231 A HA 0.813 5.133 4.320 0.000 0.000 0.288 231 A C 0.248 177.833 177.584 0.002 0.000 1.164 231 A CA -0.196 51.841 52.037 0.000 0.000 0.712 231 A CB 0.412 19.411 19.000 -0.002 0.000 1.303 231 A HN 2.415 nan 8.150 nan 0.000 0.418 232 A N 0.571 123.392 122.820 0.000 0.000 2.524 232 A HA 0.443 4.763 4.320 0.000 0.000 0.271 232 A C 0.270 177.855 177.584 0.003 0.000 1.097 232 A CA 0.131 52.169 52.037 0.001 0.000 0.791 232 A CB -1.312 17.688 19.000 -0.000 0.000 1.028 232 A HN 1.333 nan 8.150 nan 0.000 0.518 233 V N 3.282 123.198 119.914 0.004 0.000 2.521 233 V HA 0.168 4.288 4.120 0.000 0.000 0.286 233 V C 1.622 177.719 176.094 0.005 0.000 1.034 233 V CA 0.589 62.892 62.300 0.005 0.000 1.045 233 V CB 0.510 32.337 31.823 0.006 0.000 0.974 233 V HN 1.027 nan 8.190 nan 0.000 0.480 234 A N 4.306 127.129 122.820 0.005 0.000 2.172 234 A HA 0.043 4.363 4.320 0.000 0.000 0.216 234 A C 2.293 179.879 177.584 0.004 0.000 1.154 234 A CA 1.364 53.403 52.037 0.004 0.000 0.701 234 A CB -0.433 18.570 19.000 0.005 0.000 0.789 234 A HN 1.199 nan 8.150 nan 0.000 0.465 235 A N 0.825 123.648 122.820 0.005 0.000 1.881 235 A HA -0.115 4.205 4.320 0.000 0.000 0.219 235 A C -0.886 176.700 177.584 0.004 0.000 1.215 235 A CA 1.447 53.487 52.037 0.005 0.000 0.648 235 A CB -1.961 17.042 19.000 0.006 0.000 0.832 235 A HN 0.434 nan 8.150 nan 0.000 0.455 236 P HA 0.208 nan 4.420 nan 0.000 0.262 236 P C -0.805 176.496 177.300 0.003 0.000 1.455 236 P CA 0.711 63.813 63.100 0.003 0.000 1.217 236 P CB -0.381 31.321 31.700 0.003 0.000 1.625 237 E N 0.164 120.366 120.200 0.003 0.000 2.422 237 E HA 0.191 4.541 4.350 0.000 0.000 0.289 237 E C -1.169 175.432 176.600 0.002 0.000 0.985 237 E CA -0.919 55.483 56.400 0.002 0.000 0.812 237 E CB 0.857 30.559 29.700 0.002 0.000 1.226 237 E HN 0.023 nan 8.360 nan 0.000 0.419 238 E N 1.740 121.942 120.200 0.002 0.000 1.774 238 E HA 0.218 4.568 4.350 0.000 0.000 0.265 238 E C -0.689 175.912 176.600 0.002 0.000 1.207 238 E CA 0.058 56.460 56.400 0.002 0.000 1.054 238 E CB 0.337 30.038 29.700 0.002 0.000 1.074 238 E HN 0.463 nan 8.360 nan 0.000 0.433 239 A N 4.241 127.063 122.820 0.003 0.000 3.056 239 A HA 0.136 4.456 4.320 0.000 0.000 0.328 239 A C 0.040 177.625 177.584 0.003 0.000 1.233 239 A CA -0.663 51.375 52.037 0.003 0.000 0.965 239 A CB 0.009 19.011 19.000 0.003 0.000 1.123 239 A HN 0.350 nan 8.150 nan 0.000 0.502 240 K N 1.160 121.562 120.400 0.003 0.000 1.948 240 K HA -0.022 4.298 4.320 0.000 0.000 0.231 240 K C 0.358 176.960 176.600 0.003 0.000 1.136 240 K CA 0.459 56.748 56.287 0.002 0.000 1.185 240 K CB 0.143 32.644 32.500 0.002 0.000 1.090 240 K HN 0.712 nan 8.250 nan 0.000 0.302 241 E N 1.024 121.226 120.200 0.003 0.000 2.550 241 E HA 0.055 4.405 4.350 0.000 0.000 0.206 241 E C -1.596 175.006 176.600 0.003 0.000 0.845 241 E CA -0.359 56.043 56.400 0.003 0.000 1.461 241 E CB 0.062 29.764 29.700 0.003 0.000 1.452 241 E HN 0.465 nan 8.360 nan 0.000 0.780 242 P HA -0.067 nan 4.420 nan 0.000 0.273 242 P C 0.340 177.642 177.300 0.003 0.000 1.248 242 P CA 0.006 63.108 63.100 0.004 0.000 0.817 242 P CB 0.347 32.050 31.700 0.004 0.000 0.995 243 E N 0.000 120.202 120.200 0.003 0.000 2.725 243 E HA 0.000 4.350 4.350 0.000 0.000 0.291 243 E CA 0.000 56.402 56.400 0.003 0.000 0.976 243 E CB 0.000 29.702 29.700 0.003 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440