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 1sjb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLSGVELRR VQMPLVAPFR TSFGTQSVRE LLLLRAVTPA GEGWGECVTM DATA SEQUENCE AGPLYSSEYN DGAEHVLRHY LIPALLAAED ITAAKVTPLL AKFKGHRMAK DATA SEQUENCE GALEMAVLDA ELRAHERSFA AELGSVRDSV PCGVSVGIMD TIPQLLDVVG DATA SEQUENCE GYLDEGYVRI KLKIEPGWDV EPVRAVRERF GDDVLLQVDA NTAYTLGDAP DATA SEQUENCE QLARLDPFGL LLIEQPLEEE DVLGHAELAR RIQTPICLDE SIVSARAAAD DATA SEQUENCE AIKLGAVQIV NIKPGRVGGY LEARRVHDVC AAHGIPVWCG GMIETGLGRA DATA SEQUENCE ANVALASLPN FTLPGDTSAS DRFYKTDITE PFVLSGGHLP VPTGPGLGVA DATA SEQUENCE PIPELLDEVT TAKVWIG 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.660 122.064 120.400 0.006 0.000 2.378 2 K HA 0.639 4.959 4.320 0.000 0.000 0.252 2 K C -2.099 174.502 176.600 0.002 0.000 0.931 2 K CA -0.692 55.598 56.287 0.005 0.000 0.794 2 K CB 2.361 34.865 32.500 0.007 0.000 1.181 2 K HN 0.707 nan 8.250 nan 0.000 0.425 3 L N 2.913 124.132 121.223 -0.007 0.000 2.313 3 L HA 0.213 4.553 4.340 0.000 0.000 0.282 3 L C 0.966 177.831 176.870 -0.008 0.000 1.092 3 L CA 0.848 55.676 54.840 -0.020 0.000 0.831 3 L CB 1.043 43.073 42.059 -0.048 0.000 1.159 3 L HN 0.683 nan 8.230 nan 0.000 0.442 4 S N 2.309 118.021 115.700 0.019 0.000 2.404 4 S HA 0.508 4.978 4.470 0.000 0.000 0.223 4 S C 0.613 175.266 174.600 0.088 0.000 1.040 4 S CA 0.468 58.722 58.200 0.091 0.000 0.957 4 S CB 0.120 63.408 63.200 0.147 0.000 0.826 4 S HN 0.904 nan 8.310 nan 0.000 0.491 5 G N 0.002 108.751 108.800 -0.086 0.000 2.338 5 G HA2 0.452 4.412 3.960 0.000 0.000 0.295 5 G HA3 0.452 4.412 3.960 0.000 0.000 0.295 5 G C -1.966 172.480 174.900 -0.756 0.000 1.461 5 G CA -0.720 43.982 45.100 -0.665 0.000 0.817 5 G HN 0.139 nan 8.290 nan 0.000 0.556 6 V N -0.082 119.245 119.914 -0.978 0.000 2.823 6 V HA 0.743 4.864 4.120 0.000 0.000 0.312 6 V C -0.328 175.446 176.094 -0.534 0.000 1.072 6 V CA -0.814 61.148 62.300 -0.563 0.000 0.937 6 V CB 1.988 33.594 31.823 -0.363 0.000 1.013 6 V HN 0.912 nan 8.190 nan 0.000 0.430 7 E N 2.917 122.987 120.200 -0.217 0.000 2.155 7 E HA 0.530 4.880 4.350 0.000 0.000 0.264 7 E C -1.751 174.823 176.600 -0.044 0.000 0.886 7 E CA -0.639 55.742 56.400 -0.032 0.000 0.752 7 E CB 1.711 31.497 29.700 0.142 0.000 1.133 7 E HN 0.621 nan 8.360 nan 0.000 0.414 8 L N 5.019 126.222 121.223 -0.034 0.000 2.257 8 L HA 0.448 4.788 4.340 0.000 0.000 0.290 8 L C -0.015 176.880 176.870 0.041 0.000 1.044 8 L CA -0.197 54.636 54.840 -0.012 0.000 0.810 8 L CB 0.839 42.865 42.059 -0.055 0.000 1.193 8 L HN 0.491 nan 8.230 nan 0.000 0.425 9 R N 2.906 123.452 120.500 0.076 0.000 2.637 9 R HA 0.595 4.935 4.340 0.000 0.000 0.291 9 R C -0.927 175.412 176.300 0.064 0.000 0.963 9 R CA -1.033 55.120 56.100 0.088 0.000 0.901 9 R CB 1.697 32.082 30.300 0.143 0.000 1.160 9 R HN 0.424 nan 8.270 nan 0.000 0.457 10 R N 1.033 121.562 120.500 0.049 0.000 2.474 10 R HA 0.550 4.890 4.340 0.000 0.000 0.295 10 R C -0.969 175.350 176.300 0.031 0.000 0.980 10 R CA -0.492 55.631 56.100 0.039 0.000 0.934 10 R CB 1.792 32.114 30.300 0.036 0.000 1.101 10 R HN 0.241 nan 8.270 nan 0.000 0.469 11 V N 2.080 122.006 119.914 0.021 0.000 2.925 11 V HA 0.440 4.560 4.120 0.000 0.000 0.311 11 V C -0.884 175.210 176.094 0.000 0.000 1.104 11 V CA -0.787 61.513 62.300 -0.000 0.000 0.954 11 V CB 2.366 34.173 31.823 -0.027 0.000 1.022 11 V HN 0.594 nan 8.190 nan 0.000 0.427 12 Q N 3.819 123.615 119.800 -0.006 0.000 2.304 12 Q HA 0.702 5.042 4.340 0.000 0.000 0.270 12 Q C -1.654 174.342 176.000 -0.006 0.000 1.035 12 Q CA -0.517 55.292 55.803 0.010 0.000 0.781 12 Q CB 2.254 31.006 28.738 0.024 0.000 1.261 12 Q HN 0.740 nan 8.270 nan 0.000 0.444 13 M N 3.231 122.842 119.600 0.018 0.000 2.393 13 M HA 0.520 5.000 4.480 0.000 0.000 0.299 13 M C -2.657 173.743 176.300 0.166 0.000 1.103 13 M CA -2.157 53.157 55.300 0.024 0.000 0.910 13 M CB 2.161 34.627 32.600 -0.223 0.000 1.659 13 M HN 0.169 nan 8.290 nan 0.000 0.445 14 P HA 0.382 nan 4.420 nan 0.000 0.285 14 P C -0.860 176.587 177.300 0.246 0.000 1.259 14 P CA -0.272 62.930 63.100 0.171 0.000 0.794 14 P CB 0.701 32.471 31.700 0.118 0.000 0.940 15 L N 3.316 124.643 121.223 0.172 0.000 2.371 15 L HA 0.088 4.429 4.340 0.000 0.000 0.272 15 L C 2.082 179.024 176.870 0.120 0.000 1.124 15 L CA -0.547 54.367 54.840 0.125 0.000 0.816 15 L CB 1.181 43.300 42.059 0.100 0.000 1.129 15 L HN 0.248 nan 8.230 nan 0.000 0.448 16 V N 0.612 120.590 119.914 0.106 0.000 2.453 16 V HA -0.100 4.020 4.120 0.000 0.000 0.252 16 V C 0.795 176.935 176.094 0.076 0.000 1.068 16 V CA 1.429 63.779 62.300 0.085 0.000 1.070 16 V CB -1.052 30.806 31.823 0.060 0.000 0.664 16 V HN 0.805 nan 8.190 nan 0.000 0.461 17 A N -0.337 122.542 122.820 0.098 0.000 2.547 17 A HA 0.746 5.066 4.320 0.000 0.000 0.297 17 A C -3.181 174.492 177.584 0.147 0.000 1.056 17 A CA -1.511 50.586 52.037 0.100 0.000 0.688 17 A CB 1.004 20.053 19.000 0.082 0.000 1.282 17 A HN 0.167 nan 8.150 nan 0.000 0.400 18 P HA 0.165 nan 4.420 nan 0.000 0.262 18 P C -0.901 176.523 177.300 0.206 0.000 1.182 18 P CA 0.626 63.804 63.100 0.130 0.000 0.761 18 P CB 0.035 31.771 31.700 0.061 0.000 0.795 19 F N 3.781 123.747 119.950 0.026 0.000 2.361 19 F HA 0.365 4.892 4.527 0.000 0.000 0.364 19 F C 0.754 176.522 175.800 -0.054 0.000 1.117 19 F CA -0.889 57.124 58.000 0.023 0.000 1.071 19 F CB 0.943 39.980 39.000 0.062 0.000 1.188 19 F HN 0.138 nan 8.300 nan 0.000 0.464 20 R N 4.933 125.090 120.500 -0.570 0.000 2.295 20 R HA 0.430 4.770 4.340 0.000 0.000 0.324 20 R C -0.766 175.081 176.300 -0.755 0.000 0.968 20 R CA -0.229 55.536 56.100 -0.559 0.000 0.837 20 R CB 1.291 31.373 30.300 -0.365 0.000 1.133 20 R HN 0.782 nan 8.270 nan 0.000 0.450 21 T N -0.396 113.726 114.554 -0.721 0.000 2.927 21 T HA 0.138 4.489 4.350 0.000 0.000 0.286 21 T C 1.298 175.703 174.700 -0.491 0.000 1.040 21 T CA -0.224 61.472 62.100 -0.673 0.000 1.010 21 T CB 1.509 69.732 68.868 -1.074 0.000 1.177 21 T HN 0.520 nan 8.240 nan 0.000 0.546 22 S N 0.251 115.779 115.700 -0.286 0.000 2.440 22 S HA -0.127 4.343 4.470 0.000 0.000 0.238 22 S C 1.483 176.061 174.600 -0.038 0.000 1.010 22 S CA 1.260 59.398 58.200 -0.103 0.000 0.972 22 S CB -1.196 62.025 63.200 0.034 0.000 0.774 22 S HN 0.786 nan 8.310 nan 0.000 0.501 23 F N 0.225 120.168 119.950 -0.011 0.000 2.698 23 F HA 0.688 5.215 4.527 0.000 0.000 0.295 23 F C 1.149 176.939 175.800 -0.017 0.000 1.124 23 F CA -0.357 57.641 58.000 -0.002 0.000 1.426 23 F CB -0.519 38.502 39.000 0.036 0.000 1.120 23 F HN 0.471 nan 8.300 nan 0.000 0.583 24 G N -0.322 108.346 108.800 -0.220 0.000 2.350 24 G HA2 0.308 4.269 3.960 0.000 0.000 0.282 24 G HA3 0.308 4.269 3.960 0.000 0.000 0.282 24 G C -1.445 173.330 174.900 -0.209 0.000 1.314 24 G CA -0.539 44.480 45.100 -0.136 0.000 0.915 24 G HN 0.073 nan 8.290 nan 0.000 0.499 25 T N 0.587 115.079 114.554 -0.103 0.000 2.855 25 T HA 0.674 5.024 4.350 0.000 0.000 0.281 25 T C -0.351 174.346 174.700 -0.004 0.000 1.007 25 T CA -0.195 61.854 62.100 -0.085 0.000 1.009 25 T CB 1.753 70.574 68.868 -0.078 0.000 0.983 25 T HN 0.594 nan 8.240 nan 0.000 0.455 26 Q N 1.156 120.977 119.800 0.034 0.000 2.330 26 Q HA 0.537 4.877 4.340 0.000 0.000 0.269 26 Q C 0.050 176.111 176.000 0.101 0.000 1.022 26 Q CA -0.394 55.465 55.803 0.093 0.000 0.796 26 Q CB 1.361 30.192 28.738 0.155 0.000 1.271 26 Q HN 0.662 nan 8.270 nan 0.000 0.450 27 S N 1.441 117.189 115.700 0.079 0.000 2.575 27 S HA 0.274 4.744 4.470 0.000 0.000 0.230 27 S C -0.342 174.309 174.600 0.084 0.000 1.062 27 S CA -0.028 58.219 58.200 0.078 0.000 0.913 27 S CB 1.096 64.331 63.200 0.057 0.000 0.837 27 S HN 0.411 nan 8.310 nan 0.000 0.487 28 V N 1.743 121.705 119.914 0.081 0.000 2.962 28 V HA 0.578 4.698 4.120 0.000 0.000 0.313 28 V C -0.878 175.268 176.094 0.088 0.000 1.099 28 V CA -0.883 61.471 62.300 0.090 0.000 0.971 28 V CB 2.169 34.036 31.823 0.074 0.000 1.028 28 V HN 0.019 nan 8.190 nan 0.000 0.430 29 R N 2.520 123.088 120.500 0.113 0.000 2.360 29 R HA 0.436 4.777 4.340 0.000 0.000 0.318 29 R C -0.758 175.586 176.300 0.073 0.000 0.950 29 R CA -0.359 55.799 56.100 0.098 0.000 0.837 29 R CB 1.459 31.848 30.300 0.148 0.000 1.165 29 R HN 0.764 nan 8.270 nan 0.000 0.458 30 E N 5.126 125.361 120.200 0.059 0.000 2.035 30 E HA 0.209 4.559 4.350 0.000 0.000 0.271 30 E C -0.257 176.367 176.600 0.041 0.000 0.953 30 E CA -0.401 56.029 56.400 0.049 0.000 0.777 30 E CB 1.086 30.820 29.700 0.058 0.000 1.104 30 E HN 0.293 nan 8.360 nan 0.000 0.408 31 L N 2.320 123.559 121.223 0.026 0.000 2.440 31 L HA 0.574 4.914 4.340 0.000 0.000 0.262 31 L C -0.413 176.474 176.870 0.029 0.000 1.072 31 L CA -0.904 53.949 54.840 0.023 0.000 0.798 31 L CB 0.353 42.415 42.059 0.005 0.000 1.307 31 L HN 0.373 nan 8.230 nan 0.000 0.475 32 L N 0.806 122.049 121.223 0.034 0.000 2.491 32 L HA 0.562 4.902 4.340 0.000 0.000 0.267 32 L C -1.436 175.473 176.870 0.065 0.000 0.971 32 L CA 0.115 54.980 54.840 0.042 0.000 0.857 32 L CB 1.234 43.310 42.059 0.029 0.000 1.226 32 L HN 0.379 nan 8.230 nan 0.000 0.408 33 L N 4.903 126.185 121.223 0.098 0.000 2.333 33 L HA 0.682 5.022 4.340 0.000 0.000 0.269 33 L C -0.906 176.072 176.870 0.180 0.000 1.010 33 L CA -0.876 54.069 54.840 0.175 0.000 0.818 33 L CB 1.843 44.066 42.059 0.273 0.000 1.306 33 L HN 0.405 nan 8.230 nan 0.000 0.430 34 L N 1.638 122.973 121.223 0.187 0.000 2.362 34 L HA 0.644 4.984 4.340 0.000 0.000 0.271 34 L C -0.518 176.254 176.870 -0.163 0.000 1.002 34 L CA -0.668 54.187 54.840 0.024 0.000 0.818 34 L CB 2.171 44.211 42.059 -0.031 0.000 1.298 34 L HN 0.609 nan 8.230 nan 0.000 0.420 35 R N 2.067 122.321 120.500 -0.411 0.000 2.358 35 R HA 0.657 4.998 4.340 0.000 0.000 0.309 35 R C -0.765 175.272 176.300 -0.439 0.000 1.026 35 R CA -0.309 55.285 56.100 -0.842 0.000 0.909 35 R CB 1.537 31.174 30.300 -1.106 0.000 1.153 35 R HN 0.845 nan 8.270 nan 0.000 0.515 36 A N 3.439 126.030 122.820 -0.381 0.000 2.331 36 A HA 0.482 4.802 4.320 0.000 0.000 0.283 36 A C -0.604 176.883 177.584 -0.163 0.000 1.142 36 A CA -0.420 51.484 52.037 -0.221 0.000 0.812 36 A CB 1.295 20.207 19.000 -0.146 0.000 1.074 36 A HN 0.465 nan 8.150 nan 0.000 0.497 37 V N 3.049 122.918 119.914 -0.075 0.000 2.407 37 V HA 0.551 4.672 4.120 0.000 0.000 0.291 37 V C 0.293 176.402 176.094 0.025 0.000 1.018 37 V CA 0.031 62.340 62.300 0.016 0.000 0.842 37 V CB 1.587 33.524 31.823 0.189 0.000 0.996 37 V HN 1.160 nan 8.190 nan 0.000 0.426 38 T N 2.866 117.424 114.554 0.006 0.000 2.932 38 T HA 0.557 4.907 4.350 0.000 0.000 0.289 38 T C -1.785 172.920 174.700 0.010 0.000 1.039 38 T CA -2.098 60.007 62.100 0.008 0.000 1.024 38 T CB 2.217 71.083 68.868 -0.004 0.000 1.090 38 T HN 0.330 nan 8.240 nan 0.000 0.496 39 P HA -0.228 nan 4.420 nan 0.000 0.217 39 P C 1.628 178.925 177.300 -0.006 0.000 1.162 39 P CA 2.172 65.273 63.100 0.003 0.000 0.901 39 P CB -0.471 31.229 31.700 0.000 0.000 0.793 40 A N -0.788 122.024 122.820 -0.013 0.000 1.835 40 A HA 0.210 4.531 4.320 0.000 0.000 0.215 40 A C 1.602 179.178 177.584 -0.013 0.000 1.199 40 A CA 2.137 54.162 52.037 -0.020 0.000 0.615 40 A CB -1.286 17.692 19.000 -0.037 0.000 0.838 40 A HN 0.424 nan 8.150 nan 0.000 0.444 41 G N -2.130 106.664 108.800 -0.011 0.000 2.793 41 G HA2 0.539 4.499 3.960 0.000 0.000 0.248 41 G HA3 0.539 4.499 3.960 0.000 0.000 0.248 41 G C -1.357 173.531 174.900 -0.020 0.000 1.198 41 G CA -0.193 44.903 45.100 -0.006 0.000 0.865 41 G HN 0.381 nan 8.290 nan 0.000 0.534 42 E N -1.372 118.810 120.200 -0.030 0.000 2.339 42 E HA 0.627 4.977 4.350 0.000 0.000 0.262 42 E C -0.595 175.943 176.600 -0.104 0.000 0.934 42 E CA -1.005 55.331 56.400 -0.107 0.000 0.802 42 E CB 2.470 32.056 29.700 -0.191 0.000 1.275 42 E HN 0.749 nan 8.360 nan 0.000 0.427 43 G N 0.225 108.894 108.800 -0.217 0.000 2.659 43 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 43 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 43 G C -2.044 172.703 174.900 -0.255 0.000 1.369 43 G CA -0.737 44.304 45.100 -0.098 0.000 0.937 43 G HN 0.350 nan 8.290 nan 0.000 0.485 44 W N -0.064 121.241 121.300 0.009 0.000 2.666 44 W HA 0.643 5.303 4.660 0.000 0.000 0.334 44 W C 0.343 176.862 176.519 -0.001 0.000 1.051 44 W CA -0.483 56.860 57.345 -0.004 0.000 1.224 44 W CB 2.893 32.337 29.460 -0.027 0.000 1.405 44 W HN 0.785 nan 8.180 nan 0.000 0.513 45 G N 1.661 110.623 108.800 0.270 0.000 2.566 45 G HA2 0.525 4.485 3.960 0.000 0.000 0.311 45 G HA3 0.525 4.485 3.960 0.000 0.000 0.311 45 G C -1.895 173.120 174.900 0.193 0.000 1.322 45 G CA -0.655 44.560 45.100 0.191 0.000 0.969 45 G HN 0.406 nan 8.290 nan 0.000 0.490 46 E N 0.759 121.053 120.200 0.156 0.000 2.183 46 E HA 0.478 4.828 4.350 0.000 0.000 0.271 46 E C -0.956 175.703 176.600 0.099 0.000 0.919 46 E CA -0.752 55.718 56.400 0.117 0.000 0.781 46 E CB 1.887 31.640 29.700 0.089 0.000 1.140 46 E HN 0.466 nan 8.360 nan 0.000 0.402 47 C N 5.178 124.519 119.300 0.068 0.000 2.329 47 C HA 0.358 4.818 4.460 0.000 0.000 0.329 47 C C 1.388 176.391 174.990 0.022 0.000 1.275 47 C CA -0.478 58.567 59.018 0.045 0.000 1.726 47 C CB -0.016 27.746 27.740 0.036 0.000 2.291 47 C HN 0.754 nan 8.230 nan 0.000 0.514 48 V N 3.466 123.381 119.914 0.001 0.000 3.573 48 V HA 0.122 4.242 4.120 0.000 0.000 0.270 48 V C 1.206 177.270 176.094 -0.051 0.000 1.221 48 V CA 0.901 63.178 62.300 -0.038 0.000 1.163 48 V CB -1.955 29.822 31.823 -0.077 0.000 0.847 48 V HN 0.961 nan 8.190 nan 0.000 0.468 49 T N -0.521 114.026 114.554 -0.012 0.000 2.856 49 T HA 0.496 4.847 4.350 0.000 0.000 0.306 49 T C -0.189 174.528 174.700 0.028 0.000 1.062 49 T CA -0.121 61.986 62.100 0.012 0.000 1.083 49 T CB 1.086 69.974 68.868 0.034 0.000 0.984 49 T HN 0.356 nan 8.240 nan 0.000 0.542 50 M N 0.536 120.174 119.600 0.063 0.000 2.819 50 M HA 0.579 5.060 4.480 0.000 0.000 0.300 50 M C 1.910 178.293 176.300 0.138 0.000 1.237 50 M CA -1.130 54.222 55.300 0.086 0.000 0.813 50 M CB 1.355 34.009 32.600 0.089 0.000 1.755 50 M HN 0.767 nan 8.290 nan 0.000 0.484 51 A N 0.533 123.429 122.820 0.128 0.000 1.881 51 A HA -0.002 4.318 4.320 0.000 0.000 0.219 51 A C 1.019 178.718 177.584 0.192 0.000 1.215 51 A CA 2.246 54.370 52.037 0.145 0.000 0.648 51 A CB -1.261 17.802 19.000 0.105 0.000 0.832 51 A HN 0.891 nan 8.150 nan 0.000 0.455 52 G N -2.467 106.399 108.800 0.111 0.000 2.597 52 G HA2 0.522 4.482 3.960 0.000 0.000 0.317 52 G HA3 0.522 4.482 3.960 0.000 0.000 0.317 52 G C -2.921 171.981 174.900 0.003 0.000 1.230 52 G CA -1.083 44.006 45.100 -0.019 0.000 0.996 52 G HN 0.116 nan 8.290 nan 0.000 0.490 53 P HA 0.250 nan 4.420 nan 0.000 0.209 53 P C 0.708 177.962 177.300 -0.075 0.000 1.843 53 P CA -0.236 62.829 63.100 -0.058 0.000 0.985 53 P CB 0.089 31.709 31.700 -0.134 0.000 1.904 54 L N -1.193 119.977 121.223 -0.088 0.000 2.357 54 L HA 0.066 4.406 4.340 0.000 0.000 0.211 54 L C 2.234 178.830 176.870 -0.458 0.000 1.075 54 L CA 0.620 55.358 54.840 -0.170 0.000 0.830 54 L CB -0.643 41.414 42.059 -0.004 0.000 0.996 54 L HN 0.074 nan 8.230 nan 0.000 0.467 55 Y N 1.391 121.255 120.300 -0.726 0.000 2.269 55 Y HA 0.022 4.572 4.550 0.000 0.000 0.294 55 Y C 1.407 177.112 175.900 -0.325 0.000 1.120 55 Y CA 0.435 58.072 58.100 -0.772 0.000 1.159 55 Y CB 0.400 38.486 38.460 -0.624 0.000 1.024 55 Y HN 0.206 nan 8.280 nan 0.000 0.532 56 S N -1.607 114.091 115.700 -0.003 0.000 2.705 56 S HA 0.276 4.746 4.470 0.000 0.000 0.280 56 S C 0.780 175.393 174.600 0.021 0.000 1.174 56 S CA -0.234 57.963 58.200 -0.006 0.000 0.823 56 S CB 0.820 64.086 63.200 0.110 0.000 1.162 56 S HN 0.321 nan 8.310 nan 0.000 0.487 57 S N -0.319 115.392 115.700 0.018 0.000 2.447 57 S HA 0.026 4.497 4.470 0.000 0.000 0.233 57 S C 0.312 175.013 174.600 0.169 0.000 1.006 57 S CA 0.456 58.688 58.200 0.053 0.000 0.957 57 S CB -0.801 62.403 63.200 0.005 0.000 0.773 57 S HN 0.750 nan 8.310 nan 0.000 0.507 58 E N 1.334 121.619 120.200 0.141 0.000 2.313 58 E HA 0.438 4.788 4.350 0.000 0.000 0.276 58 E C -0.884 175.876 176.600 0.266 0.000 1.031 58 E CA -0.647 55.854 56.400 0.168 0.000 0.857 58 E CB 0.577 30.325 29.700 0.080 0.000 1.040 58 E HN 0.663 nan 8.360 nan 0.000 0.408 59 Y N 0.601 120.929 120.300 0.047 0.000 2.562 59 Y HA 0.388 4.938 4.550 0.000 0.000 0.345 59 Y C 0.597 176.528 175.900 0.051 0.000 1.045 59 Y CA -1.481 56.643 58.100 0.040 0.000 1.028 59 Y CB 0.326 38.806 38.460 0.033 0.000 1.297 59 Y HN 0.240 nan 8.280 nan 0.000 0.463 60 N N 1.242 119.979 118.700 0.062 0.000 2.073 60 N HA -0.244 4.496 4.740 0.000 0.000 0.199 60 N C 0.894 176.347 175.510 -0.095 0.000 1.023 60 N CA 2.329 55.379 53.050 0.001 0.000 0.880 60 N CB -0.249 38.278 38.487 0.067 0.000 1.052 60 N HN 0.840 nan 8.380 nan 0.000 0.449 61 D N -0.405 119.931 120.400 -0.107 0.000 2.144 61 D HA -0.061 4.579 4.640 0.000 0.000 0.199 61 D C 1.915 178.043 176.300 -0.286 0.000 0.984 61 D CA 1.189 55.116 54.000 -0.123 0.000 0.834 61 D CB -0.591 40.246 40.800 0.061 0.000 0.955 61 D HN 0.395 nan 8.370 nan 0.000 0.465 62 G N 0.804 109.144 108.800 -0.767 0.000 2.421 62 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 62 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 62 G C 1.712 176.497 174.900 -0.192 0.000 1.143 62 G CA 0.907 45.702 45.100 -0.509 0.000 0.784 62 G HN 0.371 nan 8.290 nan 0.000 0.541 63 A N 0.859 123.567 122.820 -0.187 0.000 1.845 63 A HA -0.035 4.285 4.320 0.000 0.000 0.215 63 A C 2.091 179.641 177.584 -0.056 0.000 1.195 63 A CA 1.934 53.927 52.037 -0.073 0.000 0.616 63 A CB -0.633 18.335 19.000 -0.053 0.000 0.832 63 A HN 0.381 nan 8.150 nan 0.000 0.443 64 E N -1.196 118.975 120.200 -0.049 0.000 2.086 64 E HA -0.309 4.041 4.350 0.000 0.000 0.200 64 E C 2.053 178.635 176.600 -0.030 0.000 1.012 64 E CA 1.565 57.942 56.400 -0.038 0.000 0.812 64 E CB -0.330 29.362 29.700 -0.013 0.000 0.743 64 E HN 0.763 nan 8.360 nan 0.000 0.453 65 H N 0.020 119.059 119.070 -0.052 0.000 2.321 65 H HA -0.111 4.445 4.556 0.000 0.000 0.300 65 H C 2.261 177.622 175.328 0.055 0.000 1.087 65 H CA 1.671 57.746 56.048 0.046 0.000 1.319 65 H CB -0.267 29.525 29.762 0.050 0.000 1.379 65 H HN 0.150 nan 8.280 nan 0.000 0.501 66 V N 0.866 120.835 119.914 0.091 0.000 2.427 66 V HA -0.182 3.938 4.120 0.000 0.000 0.248 66 V C 2.782 178.814 176.094 -0.104 0.000 1.051 66 V CA 1.325 63.623 62.300 -0.003 0.000 1.048 66 V CB -0.534 31.075 31.823 -0.356 0.000 0.666 66 V HN 0.301 nan 8.190 nan 0.000 0.456 67 L N -0.439 120.703 121.223 -0.134 0.000 2.012 67 L HA -0.196 4.144 4.340 0.000 0.000 0.210 67 L C 2.846 179.562 176.870 -0.257 0.000 1.073 67 L CA 2.132 56.872 54.840 -0.167 0.000 0.748 67 L CB -0.526 41.455 42.059 -0.130 0.000 0.891 67 L HN 0.252 nan 8.230 nan 0.000 0.431 68 R N -1.206 119.091 120.500 -0.338 0.000 2.070 68 R HA -0.141 4.199 4.340 0.000 0.000 0.233 68 R C 2.262 178.102 176.300 -0.768 0.000 1.137 68 R CA 1.393 57.155 56.100 -0.564 0.000 0.945 68 R CB -0.458 29.422 30.300 -0.700 0.000 0.845 68 R HN 0.505 nan 8.270 nan 0.000 0.430 69 H N -1.672 117.117 119.070 -0.469 0.000 2.497 69 H HA 0.020 4.577 4.556 0.000 0.000 0.282 69 H C 1.072 175.909 175.328 -0.819 0.000 1.003 69 H CA 1.119 56.762 56.048 -0.676 0.000 1.307 69 H CB 0.308 29.534 29.762 -0.895 0.000 1.437 69 H HN 0.279 nan 8.280 nan 0.000 0.544 70 Y N -0.095 120.005 120.300 -0.333 0.000 2.740 70 Y HA 0.085 4.635 4.550 0.000 0.000 0.257 70 Y C 2.634 178.183 175.900 -0.586 0.000 1.064 70 Y CA -0.188 57.572 58.100 -0.566 0.000 1.351 70 Y CB -0.264 37.645 38.460 -0.918 0.000 1.439 70 Y HN -0.154 nan 8.280 nan 0.000 0.488 71 L N 0.228 121.244 121.223 -0.346 0.000 1.955 71 L HA -0.223 4.117 4.340 0.000 0.000 0.213 71 L C 2.174 178.978 176.870 -0.111 0.000 1.072 71 L CA 1.727 56.455 54.840 -0.186 0.000 0.755 71 L CB -0.986 41.001 42.059 -0.120 0.000 0.888 71 L HN 0.230 nan 8.230 nan 0.000 0.432 72 I N 0.084 120.558 120.570 -0.161 0.000 2.118 72 I HA -0.238 3.932 4.170 0.000 0.000 0.241 72 I C -0.188 175.840 176.117 -0.148 0.000 1.070 72 I CA 1.708 62.907 61.300 -0.167 0.000 1.327 72 I CB -1.722 36.140 38.000 -0.231 0.000 1.034 72 I HN 0.231 nan 8.210 nan 0.000 0.405 73 P HA -0.193 nan 4.420 nan 0.000 0.216 73 P C 1.473 178.745 177.300 -0.046 0.000 1.150 73 P CA 2.011 65.034 63.100 -0.128 0.000 0.843 73 P CB -0.106 31.499 31.700 -0.158 0.000 0.787 74 A N -0.549 122.274 122.820 0.006 0.000 1.940 74 A HA -0.165 4.155 4.320 0.000 0.000 0.219 74 A C 2.238 179.855 177.584 0.055 0.000 1.176 74 A CA 1.503 53.603 52.037 0.106 0.000 0.631 74 A CB -1.594 17.567 19.000 0.268 0.000 0.814 74 A HN 0.148 nan 8.150 nan 0.000 0.446 75 L N -0.955 120.275 121.223 0.013 0.000 2.131 75 L HA -0.051 4.289 4.340 0.000 0.000 0.206 75 L C 2.380 179.238 176.870 -0.021 0.000 1.087 75 L CA 0.548 55.387 54.840 -0.002 0.000 0.767 75 L CB -0.486 41.562 42.059 -0.018 0.000 0.917 75 L HN 0.326 nan 8.230 nan 0.000 0.441 76 L N 0.006 121.200 121.223 -0.047 0.000 2.191 76 L HA -0.165 4.176 4.340 0.000 0.000 0.212 76 L C 2.700 179.555 176.870 -0.026 0.000 1.103 76 L CA 0.958 55.766 54.840 -0.053 0.000 0.769 76 L CB -0.556 41.451 42.059 -0.088 0.000 0.908 76 L HN 0.254 nan 8.230 nan 0.000 0.438 77 A N -0.229 122.583 122.820 -0.012 0.000 2.119 77 A HA 0.282 4.602 4.320 0.000 0.000 0.216 77 A C 1.328 178.916 177.584 0.006 0.000 1.152 77 A CA 0.691 52.728 52.037 0.000 0.000 0.708 77 A CB -0.295 18.712 19.000 0.012 0.000 0.805 77 A HN 0.295 nan 8.150 nan 0.000 0.460 78 A N -0.582 122.242 122.820 0.007 0.000 2.286 78 A HA 0.505 4.825 4.320 0.000 0.000 0.286 78 A C 0.797 178.385 177.584 0.006 0.000 1.097 78 A CA -0.053 51.989 52.037 0.009 0.000 0.821 78 A CB 0.450 19.457 19.000 0.013 0.000 1.076 78 A HN 0.405 nan 8.150 nan 0.000 0.490 79 E N -0.263 119.941 120.200 0.007 0.000 2.033 79 E HA -0.065 4.285 4.350 0.000 0.000 0.189 79 E C -0.388 176.217 176.600 0.008 0.000 0.979 79 E CA 0.644 57.048 56.400 0.007 0.000 0.802 79 E CB 0.191 29.895 29.700 0.007 0.000 0.763 79 E HN 0.700 nan 8.360 nan 0.000 0.449 80 D N -0.119 120.287 120.400 0.010 0.000 2.217 80 D HA 0.345 4.985 4.640 0.000 0.000 0.243 80 D C -1.030 175.278 176.300 0.013 0.000 1.054 80 D CA -0.311 53.697 54.000 0.012 0.000 0.838 80 D CB 1.257 42.066 40.800 0.014 0.000 1.162 80 D HN -0.065 nan 8.370 nan 0.000 0.472 81 I N 1.549 122.128 120.570 0.015 0.000 2.509 81 I HA 0.332 4.502 4.170 0.000 0.000 0.293 81 I C 0.305 176.436 176.117 0.023 0.000 1.020 81 I CA -0.439 60.871 61.300 0.016 0.000 1.088 81 I CB 2.258 40.264 38.000 0.010 0.000 1.267 81 I HN 0.247 nan 8.210 nan 0.000 0.430 82 T N 1.723 116.290 114.554 0.022 0.000 2.909 82 T HA 0.653 5.004 4.350 0.000 0.000 0.299 82 T C 0.695 175.407 174.700 0.020 0.000 1.073 82 T CA -0.219 61.895 62.100 0.024 0.000 0.999 82 T CB 1.836 70.714 68.868 0.018 0.000 1.098 82 T HN 0.595 nan 8.240 nan 0.000 0.477 83 A N 2.325 125.156 122.820 0.018 0.000 1.884 83 A HA 0.096 4.416 4.320 0.000 0.000 0.219 83 A C 2.638 180.232 177.584 0.016 0.000 1.197 83 A CA 2.642 54.690 52.037 0.018 0.000 0.637 83 A CB -1.610 17.390 19.000 0.001 0.000 0.827 83 A HN 1.635 nan 8.150 nan 0.000 0.450 84 A N -0.491 122.332 122.820 0.005 0.000 1.948 84 A HA -0.224 4.096 4.320 0.000 0.000 0.220 84 A C 2.044 179.636 177.584 0.012 0.000 1.177 84 A CA 2.046 54.087 52.037 0.006 0.000 0.636 84 A CB -0.469 18.529 19.000 -0.004 0.000 0.815 84 A HN 0.615 nan 8.150 nan 0.000 0.449 85 K N -0.539 119.869 120.400 0.014 0.000 2.418 85 K HA 0.128 4.448 4.320 0.000 0.000 0.195 85 K C 1.591 178.205 176.600 0.024 0.000 1.035 85 K CA 0.571 56.867 56.287 0.016 0.000 1.003 85 K CB -0.065 32.443 32.500 0.014 0.000 0.793 85 K HN 0.294 nan 8.250 nan 0.000 0.494 86 V N 1.388 121.320 119.914 0.029 0.000 2.287 86 V HA -0.311 3.809 4.120 0.000 0.000 0.248 86 V C 2.060 178.184 176.094 0.050 0.000 1.053 86 V CA 2.151 64.475 62.300 0.041 0.000 1.027 86 V CB -0.605 31.245 31.823 0.044 0.000 0.646 86 V HN 0.401 nan 8.190 nan 0.000 0.447 87 T N 0.662 115.242 114.554 0.042 0.000 2.580 87 T HA -0.138 4.212 4.350 0.000 0.000 0.265 87 T C -0.027 174.693 174.700 0.033 0.000 1.063 87 T CA 2.324 64.450 62.100 0.042 0.000 1.170 87 T CB -1.455 67.432 68.868 0.031 0.000 0.863 87 T HN 0.465 nan 8.240 nan 0.000 0.418 88 P HA 0.030 nan 4.420 nan 0.000 0.221 88 P C 1.478 178.777 177.300 -0.001 0.000 1.145 88 P CA 0.897 63.999 63.100 0.003 0.000 0.795 88 P CB -0.229 31.472 31.700 0.001 0.000 0.775 89 L N -1.564 119.671 121.223 0.021 0.000 2.209 89 L HA 0.021 4.361 4.340 0.000 0.000 0.207 89 L C 2.078 178.985 176.870 0.062 0.000 1.094 89 L CA 0.924 55.783 54.840 0.032 0.000 0.790 89 L CB -0.327 41.761 42.059 0.048 0.000 0.932 89 L HN -0.073 nan 8.230 nan 0.000 0.447 90 L N -1.342 119.938 121.223 0.095 0.000 2.693 90 L HA 0.216 4.556 4.340 0.000 0.000 0.235 90 L C 2.331 179.267 176.870 0.110 0.000 1.127 90 L CA -0.060 54.911 54.840 0.219 0.000 0.914 90 L CB -0.192 42.021 42.059 0.256 0.000 1.193 90 L HN 0.065 nan 8.230 nan 0.000 0.502 91 A N 1.667 124.478 122.820 -0.015 0.000 2.019 91 A HA -0.210 4.111 4.320 0.000 0.000 0.219 91 A C 2.320 179.814 177.584 -0.150 0.000 1.164 91 A CA 1.672 53.680 52.037 -0.048 0.000 0.644 91 A CB -0.328 18.646 19.000 -0.043 0.000 0.805 91 A HN 0.557 nan 8.150 nan 0.000 0.449 92 K N -1.114 119.061 120.400 -0.376 0.000 2.362 92 K HA -0.012 4.309 4.320 0.000 0.000 0.200 92 K C -0.478 175.839 176.600 -0.472 0.000 1.046 92 K CA 0.366 56.365 56.287 -0.480 0.000 0.952 92 K CB -0.328 31.815 32.500 -0.595 0.000 0.753 92 K HN 0.390 nan 8.250 nan 0.000 0.466 93 F N 2.978 122.937 119.950 0.015 0.000 2.410 93 F HA 0.283 4.810 4.527 0.000 0.000 0.349 93 F C 0.333 176.156 175.800 0.037 0.000 1.117 93 F CA -1.307 56.696 58.000 0.005 0.000 1.104 93 F CB 1.036 40.037 39.000 0.002 0.000 1.122 93 F HN -0.281 nan 8.300 nan 0.000 0.483 94 K N 3.139 123.663 120.400 0.207 0.000 2.322 94 K HA 0.446 4.767 4.320 0.000 0.000 0.283 94 K C 0.761 177.453 176.600 0.153 0.000 1.042 94 K CA 0.284 56.650 56.287 0.131 0.000 0.958 94 K CB 0.902 33.438 32.500 0.060 0.000 0.984 94 K HN 0.920 nan 8.250 nan 0.000 0.473 95 G N 2.296 111.132 108.800 0.060 0.000 2.527 95 G HA2 -0.343 3.617 3.960 0.000 0.000 0.268 95 G HA3 -0.343 3.617 3.960 0.000 0.000 0.268 95 G C -0.327 174.589 174.900 0.027 0.000 1.175 95 G CA 0.103 45.175 45.100 -0.047 0.000 0.962 95 G HN 0.927 nan 8.290 nan 0.000 0.560 96 H N 0.273 119.355 119.070 0.021 0.000 2.604 96 H HA -0.169 4.387 4.556 0.000 0.000 0.321 96 H C 1.952 177.292 175.328 0.020 0.000 1.132 96 H CA 1.395 57.451 56.048 0.013 0.000 1.129 96 H CB -0.973 28.788 29.762 -0.001 0.000 1.526 96 H HN 0.691 nan 8.280 nan 0.000 0.415 97 R N 0.204 120.739 120.500 0.058 0.000 2.062 97 R HA -0.033 4.307 4.340 0.000 0.000 0.229 97 R C 2.468 178.795 176.300 0.046 0.000 1.128 97 R CA 1.599 57.729 56.100 0.049 0.000 0.960 97 R CB -0.026 30.285 30.300 0.019 0.000 0.855 97 R HN 0.293 nan 8.270 nan 0.000 0.432 98 M N 0.383 120.006 119.600 0.039 0.000 2.149 98 M HA -0.148 4.332 4.480 0.000 0.000 0.261 98 M C 2.484 178.810 176.300 0.043 0.000 1.064 98 M CA 1.801 57.118 55.300 0.028 0.000 1.102 98 M CB -0.300 32.311 32.600 0.018 0.000 1.369 98 M HN 0.265 nan 8.290 nan 0.000 0.408 99 A N 0.536 123.392 122.820 0.060 0.000 1.872 99 A HA -0.118 4.202 4.320 0.000 0.000 0.214 99 A C 2.122 179.735 177.584 0.049 0.000 1.187 99 A CA 1.365 53.431 52.037 0.048 0.000 0.614 99 A CB -0.404 18.622 19.000 0.044 0.000 0.826 99 A HN 0.401 nan 8.150 nan 0.000 0.442 100 K N -0.505 119.937 120.400 0.069 0.000 2.097 100 K HA -0.105 4.215 4.320 0.000 0.000 0.206 100 K C 2.113 178.754 176.600 0.068 0.000 1.049 100 K CA 1.064 57.393 56.287 0.070 0.000 0.933 100 K CB -0.484 32.070 32.500 0.091 0.000 0.717 100 K HN 0.459 nan 8.250 nan 0.000 0.442 101 G N 1.647 110.485 108.800 0.064 0.000 2.476 101 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 101 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 101 G C 1.669 176.635 174.900 0.111 0.000 1.164 101 G CA 1.207 46.349 45.100 0.070 0.000 0.768 101 G HN 0.372 nan 8.290 nan 0.000 0.560 102 A N 0.500 123.374 122.820 0.091 0.000 1.865 102 A HA 0.043 4.364 4.320 0.000 0.000 0.217 102 A C 2.438 180.079 177.584 0.095 0.000 1.191 102 A CA 1.450 53.548 52.037 0.102 0.000 0.623 102 A CB -0.621 18.419 19.000 0.067 0.000 0.826 102 A HN 0.348 nan 8.150 nan 0.000 0.444 103 L N -0.705 120.554 121.223 0.059 0.000 2.013 103 L HA -0.252 4.088 4.340 0.000 0.000 0.212 103 L C 2.756 179.665 176.870 0.065 0.000 1.073 103 L CA 2.256 57.118 54.840 0.037 0.000 0.753 103 L CB -0.458 41.611 42.059 0.017 0.000 0.890 103 L HN 0.644 nan 8.230 nan 0.000 0.432 104 E N -0.195 120.059 120.200 0.090 0.000 2.070 104 E HA -0.330 4.020 4.350 0.000 0.000 0.197 104 E C 2.255 178.949 176.600 0.157 0.000 1.004 104 E CA 1.962 58.427 56.400 0.109 0.000 0.805 104 E CB -0.153 29.617 29.700 0.117 0.000 0.744 104 E HN 0.432 nan 8.360 nan 0.000 0.451 105 M N 0.254 119.990 119.600 0.227 0.000 2.065 105 M HA -0.234 4.246 4.480 0.000 0.000 0.259 105 M C 2.270 178.715 176.300 0.243 0.000 1.069 105 M CA 2.040 57.530 55.300 0.317 0.000 1.110 105 M CB -0.187 32.614 32.600 0.335 0.000 1.328 105 M HN 0.199 nan 8.290 nan 0.000 0.405 106 A N -0.272 122.638 122.820 0.150 0.000 1.865 106 A HA -0.160 4.160 4.320 0.000 0.000 0.217 106 A C 2.037 179.664 177.584 0.073 0.000 1.191 106 A CA 2.161 54.248 52.037 0.084 0.000 0.623 106 A CB -1.313 17.689 19.000 0.003 0.000 0.826 106 A HN 0.444 nan 8.150 nan 0.000 0.444 107 V N -0.244 119.707 119.914 0.062 0.000 2.282 107 V HA -0.274 3.847 4.120 0.000 0.000 0.249 107 V C 2.523 178.664 176.094 0.079 0.000 1.057 107 V CA 2.137 64.467 62.300 0.049 0.000 1.032 107 V CB -0.919 30.927 31.823 0.039 0.000 0.645 107 V HN 0.601 nan 8.190 nan 0.000 0.447 108 L N 0.732 122.022 121.223 0.112 0.000 2.017 108 L HA -0.179 4.161 4.340 0.000 0.000 0.208 108 L C 2.170 179.158 176.870 0.197 0.000 1.073 108 L CA 2.584 57.479 54.840 0.092 0.000 0.745 108 L CB -0.882 41.185 42.059 0.014 0.000 0.894 108 L HN 0.442 nan 8.230 nan 0.000 0.432 109 D N -0.557 120.058 120.400 0.358 0.000 2.104 109 D HA -0.205 4.435 4.640 0.000 0.000 0.194 109 D C 2.095 178.516 176.300 0.202 0.000 0.994 109 D CA 1.571 55.807 54.000 0.392 0.000 0.830 109 D CB -0.095 40.848 40.800 0.238 0.000 0.959 109 D HN 0.451 nan 8.370 nan 0.000 0.452 110 A N 0.363 123.258 122.820 0.125 0.000 1.877 110 A HA -0.211 4.109 4.320 0.000 0.000 0.216 110 A C 2.222 179.854 177.584 0.081 0.000 1.186 110 A CA 1.889 53.968 52.037 0.071 0.000 0.620 110 A CB -0.848 18.166 19.000 0.023 0.000 0.822 110 A HN 0.417 nan 8.150 nan 0.000 0.443 111 E N -0.215 120.043 120.200 0.096 0.000 2.058 111 E HA -0.175 4.176 4.350 0.000 0.000 0.194 111 E C 1.969 178.684 176.600 0.192 0.000 0.997 111 E CA 1.204 57.679 56.400 0.125 0.000 0.801 111 E CB -0.205 29.557 29.700 0.103 0.000 0.746 111 E HN 0.633 nan 8.360 nan 0.000 0.450 112 L N 0.184 121.499 121.223 0.153 0.000 2.083 112 L HA -0.173 4.167 4.340 0.000 0.000 0.209 112 L C 2.722 179.685 176.870 0.155 0.000 1.083 112 L CA 1.087 56.019 54.840 0.154 0.000 0.752 112 L CB -0.394 41.748 42.059 0.137 0.000 0.899 112 L HN 0.134 nan 8.230 nan 0.000 0.433 113 R N 0.038 120.616 120.500 0.129 0.000 2.066 113 R HA -0.102 4.238 4.340 0.000 0.000 0.232 113 R C 2.473 178.798 176.300 0.042 0.000 1.131 113 R CA 1.245 57.398 56.100 0.088 0.000 0.955 113 R CB -0.541 29.808 30.300 0.081 0.000 0.851 113 R HN 0.307 nan 8.270 nan 0.000 0.432 114 A N 0.954 123.775 122.820 0.002 0.000 1.958 114 A HA -0.225 4.095 4.320 0.000 0.000 0.221 114 A C 1.385 178.850 177.584 -0.198 0.000 1.178 114 A CA 1.802 53.767 52.037 -0.119 0.000 0.642 114 A CB -0.641 18.239 19.000 -0.201 0.000 0.816 114 A HN 0.436 nan 8.150 nan 0.000 0.453 115 H N -1.670 117.413 119.070 0.022 0.000 2.551 115 H HA 0.318 4.874 4.556 0.000 0.000 0.271 115 H C -0.154 175.186 175.328 0.020 0.000 0.984 115 H CA 0.356 56.414 56.048 0.016 0.000 1.164 115 H CB 0.183 29.951 29.762 0.010 0.000 1.437 115 H HN 0.606 nan 8.280 nan 0.000 0.550 116 E N 0.551 120.814 120.200 0.104 0.000 2.271 116 E HA -0.241 4.109 4.350 0.000 0.000 0.223 116 E C -0.179 176.473 176.600 0.088 0.000 1.223 116 E CA 0.095 56.543 56.400 0.080 0.000 0.704 116 E CB -0.600 29.133 29.700 0.055 0.000 1.194 116 E HN 0.436 nan 8.360 nan 0.000 0.375 117 R N 0.652 121.214 120.500 0.103 0.000 2.686 117 R HA 0.477 4.817 4.340 0.000 0.000 0.286 117 R C -0.196 176.162 176.300 0.097 0.000 0.969 117 R CA -0.118 56.031 56.100 0.081 0.000 0.898 117 R CB 1.313 31.651 30.300 0.062 0.000 1.183 117 R HN 0.168 nan 8.270 nan 0.000 0.456 118 S N 2.243 117.996 115.700 0.089 0.000 2.652 118 S HA 0.211 4.681 4.470 0.000 0.000 0.270 118 S C 0.870 175.571 174.600 0.167 0.000 1.243 118 S CA -0.611 57.671 58.200 0.136 0.000 0.999 118 S CB 0.621 63.883 63.200 0.103 0.000 0.973 118 S HN 0.550 nan 8.310 nan 0.000 0.544 119 F N 1.280 121.213 119.950 -0.028 0.000 2.161 119 F HA -0.029 4.498 4.527 0.000 0.000 0.300 119 F C 2.748 178.518 175.800 -0.050 0.000 1.089 119 F CA 1.384 59.347 58.000 -0.061 0.000 1.282 119 F CB -1.173 37.753 39.000 -0.124 0.000 1.010 119 F HN 0.807 nan 8.300 nan 0.000 0.485 120 A N -0.414 122.493 122.820 0.144 0.000 1.933 120 A HA -0.065 4.255 4.320 0.000 0.000 0.218 120 A C 2.422 180.019 177.584 0.020 0.000 1.175 120 A CA 1.770 53.842 52.037 0.059 0.000 0.628 120 A CB -1.268 17.764 19.000 0.053 0.000 0.814 120 A HN 0.322 nan 8.150 nan 0.000 0.444 121 A N -0.341 122.493 122.820 0.024 0.000 1.898 121 A HA -0.092 4.228 4.320 0.000 0.000 0.216 121 A C 1.974 179.544 177.584 -0.024 0.000 1.181 121 A CA 2.019 54.059 52.037 0.005 0.000 0.620 121 A CB -0.459 18.549 19.000 0.013 0.000 0.819 121 A HN 0.523 nan 8.150 nan 0.000 0.442 122 E N 0.372 120.540 120.200 -0.053 0.000 2.051 122 E HA -0.135 4.215 4.350 0.000 0.000 0.192 122 E C 1.746 178.291 176.600 -0.093 0.000 0.991 122 E CA 1.447 57.786 56.400 -0.101 0.000 0.799 122 E CB -0.432 29.148 29.700 -0.200 0.000 0.748 122 E HN 0.582 nan 8.360 nan 0.000 0.449 123 L N -1.242 119.928 121.223 -0.089 0.000 2.291 123 L HA 0.144 4.485 4.340 0.000 0.000 0.214 123 L C 1.360 178.203 176.870 -0.046 0.000 1.120 123 L CA 0.610 55.411 54.840 -0.065 0.000 0.799 123 L CB -0.174 41.856 42.059 -0.048 0.000 0.925 123 L HN 0.443 nan 8.230 nan 0.000 0.446 124 G N 0.241 109.022 108.800 -0.031 0.000 2.226 124 G HA2 -0.229 3.731 3.960 0.000 0.000 0.176 124 G HA3 -0.229 3.731 3.960 0.000 0.000 0.176 124 G C 0.203 175.100 174.900 -0.004 0.000 1.042 124 G CA 0.138 45.231 45.100 -0.011 0.000 0.732 124 G HN 0.238 nan 8.290 nan 0.000 0.494 125 S N -0.827 114.869 115.700 -0.007 0.000 2.552 125 S HA 0.341 4.811 4.470 0.000 0.000 0.289 125 S C 1.694 176.309 174.600 0.025 0.000 1.304 125 S CA 0.819 59.020 58.200 0.001 0.000 1.063 125 S CB 1.117 64.320 63.200 0.005 0.000 0.848 125 S HN 1.619 nan 8.310 nan 0.000 0.499 126 V N 2.494 122.432 119.914 0.040 0.000 3.556 126 V HA 0.476 4.596 4.120 0.000 0.000 0.287 126 V C 0.589 176.715 176.094 0.053 0.000 1.422 126 V CA -0.251 62.080 62.300 0.051 0.000 1.038 126 V CB -0.721 31.143 31.823 0.069 0.000 0.850 126 V HN 0.716 nan 8.190 nan 0.000 0.437 127 R N 0.362 120.893 120.500 0.051 0.000 2.919 127 R HA 0.615 4.956 4.340 0.000 0.000 0.260 127 R C -0.512 175.819 176.300 0.051 0.000 1.067 127 R CA -0.493 55.642 56.100 0.058 0.000 1.003 127 R CB 1.356 31.699 30.300 0.071 0.000 1.192 127 R HN 0.038 nan 8.270 nan 0.000 0.488 128 D N -0.575 119.862 120.400 0.061 0.000 2.479 128 D HA 0.051 4.691 4.640 0.000 0.000 0.216 128 D C -0.198 176.149 176.300 0.079 0.000 1.110 128 D CA 0.470 54.505 54.000 0.059 0.000 0.841 128 D CB 0.759 41.587 40.800 0.047 0.000 1.040 128 D HN 0.441 nan 8.370 nan 0.000 0.505 129 S N 0.080 115.845 115.700 0.109 0.000 2.546 129 S HA 0.674 5.144 4.470 0.000 0.000 0.274 129 S C -0.704 174.004 174.600 0.180 0.000 1.121 129 S CA -0.838 57.462 58.200 0.167 0.000 0.887 129 S CB 2.349 65.680 63.200 0.218 0.000 1.094 129 S HN 0.005 nan 8.310 nan 0.000 0.474 130 V N -1.348 118.624 119.914 0.096 0.000 2.656 130 V HA 0.829 4.949 4.120 0.000 0.000 0.307 130 V C -3.080 172.788 176.094 -0.378 0.000 1.051 130 V CA -2.753 59.505 62.300 -0.070 0.000 0.893 130 V CB 1.578 33.368 31.823 -0.055 0.000 0.999 130 V HN 0.792 nan 8.190 nan 0.000 0.426 131 P HA 0.312 nan 4.420 nan 0.000 0.271 131 P C -0.494 176.651 177.300 -0.258 0.000 1.216 131 P CA 0.015 62.675 63.100 -0.734 0.000 0.771 131 P CB 0.704 32.142 31.700 -0.437 0.000 0.864 132 C N 3.011 122.213 119.300 -0.163 0.000 2.411 132 C HA 0.843 5.303 4.460 0.000 0.000 0.330 132 C C 1.078 176.117 174.990 0.083 0.000 1.224 132 C CA -0.140 58.875 59.018 -0.004 0.000 1.770 132 C CB 1.471 29.247 27.740 0.060 0.000 2.297 132 C HN 0.714 nan 8.230 nan 0.000 0.507 133 G N 0.198 109.023 108.800 0.041 0.000 2.932 133 G HA2 0.746 4.706 3.960 0.000 0.000 0.283 133 G HA3 0.746 4.706 3.960 0.000 0.000 0.283 133 G C -1.474 173.321 174.900 -0.176 0.000 1.336 133 G CA -0.405 44.675 45.100 -0.034 0.000 1.056 133 G HN 0.827 nan 8.290 nan 0.000 0.522 134 V N -0.935 118.763 119.914 -0.360 0.000 2.971 134 V HA 0.718 4.838 4.120 0.000 0.000 0.309 134 V C -0.678 175.164 176.094 -0.419 0.000 1.130 134 V CA -0.707 61.227 62.300 -0.611 0.000 0.964 134 V CB 2.255 33.299 31.823 -1.299 0.000 1.029 134 V HN 0.879 nan 8.190 nan 0.000 0.427 135 S N 4.415 119.912 115.700 -0.340 0.000 2.422 135 S HA 0.679 5.149 4.470 0.000 0.000 0.308 135 S C -0.796 173.786 174.600 -0.030 0.000 1.097 135 S CA -0.458 57.689 58.200 -0.089 0.000 1.099 135 S CB 0.737 63.991 63.200 0.090 0.000 0.976 135 S HN 0.713 nan 8.310 nan 0.000 0.471 136 V N 5.144 125.078 119.914 0.034 0.000 2.427 136 V HA 0.599 4.720 4.120 0.000 0.000 0.286 136 V C 1.346 177.579 176.094 0.232 0.000 1.034 136 V CA -0.595 61.793 62.300 0.147 0.000 0.893 136 V CB 1.224 33.111 31.823 0.107 0.000 0.982 136 V HN 0.932 nan 8.190 nan 0.000 0.452 137 G N 3.176 112.116 108.800 0.233 0.000 2.611 137 G HA2 0.438 4.398 3.960 0.000 0.000 0.273 137 G HA3 0.438 4.398 3.960 0.000 0.000 0.273 137 G C -0.268 174.607 174.900 -0.043 0.000 1.305 137 G CA -0.662 44.330 45.100 -0.180 0.000 1.010 137 G HN 0.615 nan 8.290 nan 0.000 0.509 138 I N 0.742 121.175 120.570 -0.229 0.000 2.471 138 I HA 0.099 4.269 4.170 0.000 0.000 0.286 138 I C 0.478 176.324 176.117 -0.452 0.000 1.079 138 I CA -0.209 60.884 61.300 -0.345 0.000 1.398 138 I CB 1.113 38.791 38.000 -0.537 0.000 1.403 138 I HN 0.166 nan 8.210 nan 0.000 0.530 139 M N 4.288 123.547 119.600 -0.568 0.000 2.369 139 M HA 0.178 4.658 4.480 0.000 0.000 0.291 139 M C 0.963 176.839 176.300 -0.707 0.000 1.178 139 M CA -0.126 54.951 55.300 -0.372 0.000 0.996 139 M CB 0.602 33.325 32.600 0.206 0.000 1.472 139 M HN 0.449 nan 8.290 nan 0.000 0.496 140 D N -0.359 119.851 120.400 -0.315 0.000 2.366 140 D HA 0.140 4.780 4.640 0.000 0.000 0.205 140 D C -0.494 175.743 176.300 -0.105 0.000 1.022 140 D CA 0.745 54.589 54.000 -0.260 0.000 0.868 140 D CB 0.850 41.566 40.800 -0.139 0.000 0.953 140 D HN 0.504 nan 8.370 nan 0.000 0.514 141 T N -0.324 114.254 114.554 0.039 0.000 2.923 141 T HA 0.314 4.664 4.350 0.000 0.000 0.311 141 T C 1.341 176.264 174.700 0.372 0.000 1.183 141 T CA -0.597 61.616 62.100 0.189 0.000 1.020 141 T CB 2.370 71.299 68.868 0.102 0.000 1.165 141 T HN -0.232 nan 8.240 nan 0.000 0.482 142 I N 2.589 123.353 120.570 0.324 0.000 2.127 142 I HA -0.089 4.081 4.170 0.000 0.000 0.241 142 I C -0.685 175.514 176.117 0.136 0.000 1.075 142 I CA 1.271 62.689 61.300 0.196 0.000 1.334 142 I CB -0.600 37.425 38.000 0.042 0.000 1.040 142 I HN 0.517 nan 8.210 nan 0.000 0.405 143 P HA -0.274 nan 4.420 nan 0.000 0.215 143 P C 1.411 178.764 177.300 0.088 0.000 1.163 143 P CA 1.680 64.819 63.100 0.066 0.000 0.894 143 P CB -0.337 31.391 31.700 0.046 0.000 0.791 144 Q N -0.488 119.372 119.800 0.100 0.000 2.234 144 Q HA -0.191 4.150 4.340 0.000 0.000 0.206 144 Q C 1.992 178.068 176.000 0.127 0.000 0.980 144 Q CA 1.222 57.081 55.803 0.093 0.000 0.869 144 Q CB -0.655 28.126 28.738 0.071 0.000 0.912 144 Q HN 0.187 nan 8.270 nan 0.000 0.436 145 L N 0.249 121.584 121.223 0.187 0.000 2.049 145 L HA -0.065 4.275 4.340 0.000 0.000 0.203 145 L C 2.212 179.199 176.870 0.195 0.000 1.074 145 L CA 1.230 56.203 54.840 0.222 0.000 0.749 145 L CB -0.327 41.911 42.059 0.298 0.000 0.907 145 L HN 0.259 nan 8.230 nan 0.000 0.439 146 L N -0.108 121.226 121.223 0.184 0.000 2.129 146 L HA -0.240 4.100 4.340 0.000 0.000 0.212 146 L C 2.161 179.219 176.870 0.313 0.000 1.087 146 L CA 1.191 56.193 54.840 0.270 0.000 0.757 146 L CB -0.988 41.129 42.059 0.097 0.000 0.896 146 L HN 0.376 nan 8.230 nan 0.000 0.434 147 D N -0.126 120.377 120.400 0.171 0.000 2.077 147 D HA -0.144 4.496 4.640 0.000 0.000 0.197 147 D C 2.338 178.682 176.300 0.073 0.000 0.983 147 D CA 1.230 55.301 54.000 0.120 0.000 0.841 147 D CB -0.582 40.254 40.800 0.060 0.000 0.992 147 D HN -0.014 nan 8.370 nan 0.000 0.450 148 V N 1.018 120.951 119.914 0.032 0.000 2.252 148 V HA -0.317 3.803 4.120 0.000 0.000 0.255 148 V C 2.661 178.731 176.094 -0.041 0.000 1.071 148 V CA 1.695 63.958 62.300 -0.061 0.000 1.050 148 V CB -0.776 31.081 31.823 0.056 0.000 0.654 148 V HN 0.045 nan 8.190 nan 0.000 0.448 149 V N 0.500 120.472 119.914 0.096 0.000 2.214 149 V HA -0.284 3.837 4.120 0.000 0.000 0.247 149 V C 2.683 178.662 176.094 -0.192 0.000 1.051 149 V CA 2.548 64.853 62.300 0.009 0.000 1.003 149 V CB -1.707 30.077 31.823 -0.065 0.000 0.635 149 V HN 0.644 nan 8.190 nan 0.000 0.447 150 G N -0.225 108.443 108.800 -0.220 0.000 2.545 150 G HA2 -0.283 3.677 3.960 0.000 0.000 0.222 150 G HA3 -0.283 3.677 3.960 0.000 0.000 0.222 150 G C 1.568 176.426 174.900 -0.070 0.000 1.126 150 G CA 1.389 46.401 45.100 -0.147 0.000 0.754 150 G HN 0.677 nan 8.290 nan 0.000 0.583 151 G N -0.225 108.525 108.800 -0.084 0.000 2.433 151 G HA2 -0.190 3.771 3.960 0.000 0.000 0.216 151 G HA3 -0.190 3.771 3.960 0.000 0.000 0.216 151 G C 1.615 176.466 174.900 -0.081 0.000 1.186 151 G CA 0.943 45.960 45.100 -0.139 0.000 0.779 151 G HN 0.522 nan 8.290 nan 0.000 0.543 152 Y N 0.341 120.627 120.300 -0.023 0.000 2.181 152 Y HA -0.007 4.543 4.550 0.000 0.000 0.288 152 Y C 2.810 178.780 175.900 0.117 0.000 1.146 152 Y CA 0.403 58.530 58.100 0.044 0.000 1.164 152 Y CB -0.122 38.255 38.460 -0.138 0.000 0.982 152 Y HN 0.064 nan 8.280 nan 0.000 0.515 153 L N -0.319 120.975 121.223 0.118 0.000 2.191 153 L HA -0.235 4.106 4.340 0.000 0.000 0.212 153 L C 1.612 178.510 176.870 0.046 0.000 1.103 153 L CA 0.999 55.856 54.840 0.028 0.000 0.769 153 L CB -0.345 41.613 42.059 -0.169 0.000 0.908 153 L HN 0.270 nan 8.230 nan 0.000 0.438 154 D N -0.192 120.233 120.400 0.043 0.000 2.162 154 D HA -0.147 4.493 4.640 0.000 0.000 0.203 154 D C 1.949 178.269 176.300 0.033 0.000 0.967 154 D CA 0.829 54.847 54.000 0.031 0.000 0.840 154 D CB 0.015 40.827 40.800 0.021 0.000 0.972 154 D HN 0.345 nan 8.370 nan 0.000 0.482 155 E N -0.225 120.023 120.200 0.080 0.000 2.331 155 E HA -0.040 4.310 4.350 0.000 0.000 0.199 155 E C 1.164 177.706 176.600 -0.098 0.000 1.008 155 E CA 0.805 57.228 56.400 0.037 0.000 0.843 155 E CB 0.100 29.906 29.700 0.176 0.000 0.761 155 E HN 0.376 nan 8.360 nan 0.000 0.507 156 G N -0.330 108.429 108.800 -0.068 0.000 2.205 156 G HA2 -0.236 3.725 3.960 0.000 0.000 0.180 156 G HA3 -0.236 3.725 3.960 0.000 0.000 0.180 156 G C -0.219 174.601 174.900 -0.133 0.000 1.004 156 G CA -0.396 44.633 45.100 -0.117 0.000 0.670 156 G HN 0.202 nan 8.290 nan 0.000 0.496 157 Y N 0.511 120.813 120.300 0.004 0.000 2.811 157 Y HA 0.169 4.720 4.550 0.000 0.000 0.334 157 Y C 2.003 177.877 175.900 -0.044 0.000 1.247 157 Y CA 0.766 58.848 58.100 -0.030 0.000 1.526 157 Y CB 0.946 39.372 38.460 -0.056 0.000 1.284 157 Y HN -0.014 nan 8.280 nan 0.000 0.586 158 V N 2.521 122.507 119.914 0.121 0.000 2.878 158 V HA 0.011 4.131 4.120 0.000 0.000 0.250 158 V C 0.673 176.766 176.094 -0.001 0.000 1.075 158 V CA 0.959 63.282 62.300 0.039 0.000 1.096 158 V CB -0.322 31.507 31.823 0.010 0.000 0.724 158 V HN 0.710 nan 8.190 nan 0.000 0.467 159 R N 0.485 120.974 120.500 -0.018 0.000 2.626 159 R HA 0.389 4.729 4.340 0.000 0.000 0.274 159 R C -2.163 174.059 176.300 -0.130 0.000 1.031 159 R CA -0.664 55.383 56.100 -0.088 0.000 0.898 159 R CB 2.128 32.344 30.300 -0.141 0.000 1.222 159 R HN 0.090 nan 8.270 nan 0.000 0.455 160 I N 3.738 124.227 120.570 -0.134 0.000 2.339 160 I HA 0.350 4.520 4.170 0.000 0.000 0.290 160 I C -0.026 176.010 176.117 -0.134 0.000 0.994 160 I CA -0.481 60.730 61.300 -0.149 0.000 1.191 160 I CB 1.331 39.258 38.000 -0.121 0.000 1.343 160 I HN 0.557 nan 8.210 nan 0.000 0.458 161 K N 7.894 128.213 120.400 -0.135 0.000 2.358 161 K HA 0.608 4.929 4.320 0.000 0.000 0.260 161 K C -1.645 174.949 176.600 -0.009 0.000 0.956 161 K CA -0.556 55.686 56.287 -0.076 0.000 0.834 161 K CB 1.403 33.860 32.500 -0.073 0.000 1.102 161 K HN 0.554 nan 8.250 nan 0.000 0.431 162 L N 4.191 125.426 121.223 0.021 0.000 2.287 162 L HA 0.378 4.718 4.340 0.000 0.000 0.287 162 L C -0.146 176.792 176.870 0.114 0.000 1.022 162 L CA -1.273 53.605 54.840 0.064 0.000 0.814 162 L CB 1.283 43.352 42.059 0.016 0.000 1.217 162 L HN 0.452 nan 8.230 nan 0.000 0.420 163 K N 4.342 124.830 120.400 0.147 0.000 2.412 163 K HA 0.383 4.703 4.320 0.000 0.000 0.281 163 K C -0.304 176.435 176.600 0.233 0.000 1.027 163 K CA 0.163 56.533 56.287 0.139 0.000 0.989 163 K CB 0.439 32.939 32.500 0.001 0.000 0.935 163 K HN 0.554 nan 8.250 nan 0.000 0.475 164 I N -2.057 118.655 120.570 0.237 0.000 3.108 164 I HA 0.633 4.803 4.170 0.000 0.000 0.312 164 I C -0.338 175.969 176.117 0.317 0.000 1.095 164 I CA -0.854 60.639 61.300 0.323 0.000 1.000 164 I CB 2.468 40.615 38.000 0.246 0.000 1.229 164 I HN 0.427 nan 8.210 nan 0.000 0.454 165 E N 1.604 122.003 120.200 0.333 0.000 2.401 165 E HA 0.414 4.765 4.350 0.000 0.000 0.280 165 E C -2.850 173.761 176.600 0.018 0.000 1.039 165 E CA -2.110 54.347 56.400 0.095 0.000 0.814 165 E CB 2.778 32.514 29.700 0.060 0.000 1.275 165 E HN 0.384 nan 8.360 nan 0.000 0.448 166 P HA 0.098 nan 4.420 nan 0.000 0.261 166 P C 0.236 177.531 177.300 -0.008 0.000 1.203 166 P CA 1.118 64.080 63.100 -0.231 0.000 0.767 166 P CB 0.298 31.784 31.700 -0.356 0.000 0.785 167 G N 2.021 110.883 108.800 0.102 0.000 2.163 167 G HA2 -0.167 3.793 3.960 0.000 0.000 0.213 167 G HA3 -0.167 3.793 3.960 0.000 0.000 0.213 167 G C -0.430 174.643 174.900 0.288 0.000 0.991 167 G CA -0.481 44.704 45.100 0.140 0.000 0.653 167 G HN 0.592 nan 8.290 nan 0.000 0.518 168 W N 1.591 122.911 121.300 0.035 0.000 1.582 168 W HA 0.336 4.996 4.660 0.000 0.000 0.315 168 W C -0.907 175.658 176.519 0.078 0.000 0.995 168 W CA 0.083 57.448 57.345 0.034 0.000 1.145 168 W CB 0.303 29.765 29.460 0.004 0.000 1.208 168 W HN 0.184 nan 8.180 nan 0.000 0.346 169 D N 0.037 120.453 120.400 0.027 0.000 3.100 169 D HA 0.025 4.665 4.640 0.000 0.000 0.197 169 D C 1.834 178.066 176.300 -0.115 0.000 1.362 169 D CA 0.089 54.097 54.000 0.013 0.000 1.477 169 D CB 0.100 40.971 40.800 0.119 0.000 1.048 169 D HN -0.056 nan 8.370 nan 0.000 0.186 170 V N 2.150 122.041 119.914 -0.038 0.000 2.332 170 V HA -0.206 3.914 4.120 0.000 0.000 0.248 170 V C 2.366 178.374 176.094 -0.144 0.000 1.055 170 V CA 1.798 64.082 62.300 -0.028 0.000 1.038 170 V CB -0.654 31.215 31.823 0.076 0.000 0.651 170 V HN 0.203 nan 8.190 nan 0.000 0.450 171 E N 0.120 120.229 120.200 -0.152 0.000 2.017 171 E HA -0.141 4.209 4.350 0.000 0.000 0.193 171 E C 0.391 176.783 176.600 -0.346 0.000 0.997 171 E CA 1.775 58.055 56.400 -0.200 0.000 0.804 171 E CB -2.101 27.522 29.700 -0.127 0.000 0.757 171 E HN 0.487 nan 8.360 nan 0.000 0.448 172 P HA -0.150 nan 4.420 nan 0.000 0.215 172 P C 1.949 178.984 177.300 -0.441 0.000 1.163 172 P CA 1.179 63.866 63.100 -0.688 0.000 0.894 172 P CB -0.173 30.826 31.700 -1.168 0.000 0.791 173 V N 0.450 120.111 119.914 -0.421 0.000 2.255 173 V HA -0.268 3.852 4.120 0.000 0.000 0.247 173 V C 2.878 178.579 176.094 -0.655 0.000 1.051 173 V CA 2.406 64.440 62.300 -0.444 0.000 1.018 173 V CB -1.225 30.366 31.823 -0.387 0.000 0.641 173 V HN 0.081 nan 8.190 nan 0.000 0.445 174 R N 0.775 120.816 120.500 -0.766 0.000 2.096 174 R HA -0.224 4.116 4.340 0.000 0.000 0.240 174 R C 2.169 178.229 176.300 -0.400 0.000 1.139 174 R CA 2.181 57.822 56.100 -0.764 0.000 0.952 174 R CB -0.691 29.436 30.300 -0.289 0.000 0.854 174 R HN 0.447 nan 8.270 nan 0.000 0.436 175 A N 0.403 123.042 122.820 -0.301 0.000 1.841 175 A HA -0.130 4.190 4.320 0.000 0.000 0.216 175 A C 2.386 179.865 177.584 -0.174 0.000 1.199 175 A CA 1.875 53.789 52.037 -0.206 0.000 0.621 175 A CB -0.975 17.908 19.000 -0.194 0.000 0.835 175 A HN 0.226 nan 8.150 nan 0.000 0.445 176 V N -0.057 119.771 119.914 -0.143 0.000 2.282 176 V HA -0.286 3.834 4.120 0.000 0.000 0.249 176 V C 2.748 178.852 176.094 0.017 0.000 1.057 176 V CA 2.531 64.847 62.300 0.027 0.000 1.032 176 V CB -0.845 30.999 31.823 0.036 0.000 0.645 176 V HN 0.546 nan 8.190 nan 0.000 0.447 177 R N 0.073 120.503 120.500 -0.117 0.000 2.091 177 R HA -0.167 4.173 4.340 0.000 0.000 0.238 177 R C 2.277 178.561 176.300 -0.027 0.000 1.136 177 R CA 1.882 57.942 56.100 -0.066 0.000 0.959 177 R CB -0.667 29.529 30.300 -0.172 0.000 0.856 177 R HN 0.657 nan 8.270 nan 0.000 0.437 178 E N -0.709 119.442 120.200 -0.082 0.000 2.051 178 E HA -0.237 4.113 4.350 0.000 0.000 0.192 178 E C 1.919 178.456 176.600 -0.105 0.000 0.991 178 E CA 1.339 57.702 56.400 -0.062 0.000 0.799 178 E CB -0.010 29.641 29.700 -0.081 0.000 0.748 178 E HN 0.069 nan 8.360 nan 0.000 0.449 179 R N -0.078 120.303 120.500 -0.199 0.000 2.062 179 R HA -0.055 4.286 4.340 0.000 0.000 0.226 179 R C 1.752 177.815 176.300 -0.395 0.000 1.125 179 R CA 1.581 57.447 56.100 -0.390 0.000 0.966 179 R CB -0.655 29.230 30.300 -0.692 0.000 0.861 179 R HN 0.132 nan 8.270 nan 0.000 0.433 180 F N 0.320 120.255 119.950 -0.024 0.000 2.789 180 F HA 0.391 4.918 4.527 0.000 0.000 0.300 180 F C 1.107 176.904 175.800 -0.005 0.000 1.132 180 F CA 0.439 58.432 58.000 -0.012 0.000 1.404 180 F CB 0.398 39.392 39.000 -0.011 0.000 1.114 180 F HN 0.404 nan 8.300 nan 0.000 0.584 181 G N 0.733 109.604 108.800 0.119 0.000 2.707 181 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 181 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 181 G C -0.338 174.614 174.900 0.087 0.000 1.315 181 G CA -0.400 44.753 45.100 0.088 0.000 0.832 181 G HN 0.101 nan 8.290 nan 0.000 0.573 182 D N -0.160 120.283 120.400 0.072 0.000 2.289 182 D HA 0.051 4.691 4.640 0.000 0.000 0.207 182 D C 1.875 178.208 176.300 0.055 0.000 0.966 182 D CA 1.001 55.044 54.000 0.070 0.000 0.868 182 D CB 0.025 40.865 40.800 0.065 0.000 0.943 182 D HN 0.480 nan 8.370 nan 0.000 0.514 183 D N 0.507 120.938 120.400 0.051 0.000 2.264 183 D HA -0.052 4.588 4.640 0.000 0.000 0.208 183 D C 0.820 177.138 176.300 0.031 0.000 0.966 183 D CA 0.262 54.285 54.000 0.039 0.000 0.864 183 D CB 0.385 41.206 40.800 0.034 0.000 0.933 183 D HN 0.063 nan 8.370 nan 0.000 0.499 184 V N 1.513 121.449 119.914 0.036 0.000 2.999 184 V HA -0.048 4.073 4.120 0.000 0.000 0.307 184 V C 0.760 176.853 176.094 -0.002 0.000 1.084 184 V CA -0.061 62.247 62.300 0.014 0.000 1.155 184 V CB 0.928 32.760 31.823 0.014 0.000 0.975 184 V HN 0.018 nan 8.190 nan 0.000 0.490 185 L N 4.813 126.021 121.223 -0.025 0.000 2.260 185 L HA 0.483 4.823 4.340 0.000 0.000 0.289 185 L C -0.534 176.299 176.870 -0.063 0.000 1.057 185 L CA -0.145 54.668 54.840 -0.044 0.000 0.811 185 L CB 1.003 43.024 42.059 -0.063 0.000 1.184 185 L HN 0.415 nan 8.230 nan 0.000 0.429 186 L N 4.666 125.857 121.223 -0.052 0.000 2.408 186 L HA 0.540 4.880 4.340 0.000 0.000 0.268 186 L C -0.779 176.057 176.870 -0.056 0.000 0.986 186 L CA 0.016 54.822 54.840 -0.057 0.000 0.820 186 L CB 2.053 44.092 42.059 -0.034 0.000 1.303 186 L HN 0.704 nan 8.230 nan 0.000 0.411 187 Q N 3.594 123.354 119.800 -0.067 0.000 2.553 187 Q HA 0.844 5.184 4.340 0.000 0.000 0.293 187 Q C -1.396 174.596 176.000 -0.014 0.000 1.038 187 Q CA -1.156 54.620 55.803 -0.045 0.000 0.777 187 Q CB 2.412 31.098 28.738 -0.088 0.000 1.487 187 Q HN 0.481 nan 8.270 nan 0.000 0.426 188 V N -2.484 117.445 119.914 0.025 0.000 3.001 188 V HA 0.801 4.921 4.120 0.000 0.000 0.314 188 V C -1.459 174.702 176.094 0.111 0.000 1.099 188 V CA -0.646 61.688 62.300 0.057 0.000 0.989 188 V CB 2.062 33.907 31.823 0.036 0.000 1.040 188 V HN 0.881 nan 8.190 nan 0.000 0.434 189 D N 1.488 121.977 120.400 0.148 0.000 2.736 189 D HA 0.714 5.354 4.640 0.000 0.000 0.243 189 D C 0.257 176.684 176.300 0.211 0.000 1.304 189 D CA 0.195 54.312 54.000 0.194 0.000 0.934 189 D CB 2.100 43.042 40.800 0.237 0.000 1.382 189 D HN 0.900 nan 8.370 nan 0.000 0.571 190 A N 3.446 126.406 122.820 0.233 0.000 2.267 190 A HA 0.148 4.468 4.320 0.000 0.000 0.213 190 A C 0.741 178.483 177.584 0.263 0.000 1.192 190 A CA -0.001 52.218 52.037 0.303 0.000 0.851 190 A CB -0.654 18.589 19.000 0.406 0.000 0.881 190 A HN 0.752 nan 8.150 nan 0.000 0.494 191 N N 0.463 119.313 118.700 0.251 0.000 2.698 191 N HA -0.215 4.525 4.740 0.000 0.000 0.258 191 N C 0.450 176.076 175.510 0.193 0.000 0.978 191 N CA 1.452 54.659 53.050 0.262 0.000 0.777 191 N CB -1.638 37.146 38.487 0.494 0.000 0.907 191 N HN 1.023 nan 8.380 nan 0.000 0.543 192 T N -5.560 109.092 114.554 0.164 0.000 5.334 192 T HA -0.339 4.011 4.350 0.000 0.000 0.288 192 T C 1.052 175.837 174.700 0.141 0.000 1.733 192 T CA 1.616 63.798 62.100 0.137 0.000 2.925 192 T CB -1.722 67.175 68.868 0.049 0.000 1.649 192 T HN 0.815 nan 8.240 nan 0.000 1.007 193 A N -0.536 122.396 122.820 0.185 0.000 2.015 193 A HA 0.418 4.738 4.320 0.000 0.000 0.219 193 A C 0.823 178.371 177.584 -0.059 0.000 1.163 193 A CA 1.139 53.199 52.037 0.039 0.000 0.646 193 A CB -0.292 18.676 19.000 -0.053 0.000 0.806 193 A HN 0.861 nan 8.150 nan 0.000 0.448 194 Y N -0.802 119.522 120.300 0.039 0.000 2.654 194 Y HA 0.557 5.107 4.550 0.000 0.000 0.328 194 Y C 0.891 176.786 175.900 -0.008 0.000 1.174 194 Y CA -0.609 57.502 58.100 0.019 0.000 1.293 194 Y CB 0.589 39.062 38.460 0.022 0.000 1.464 194 Y HN 0.074 nan 8.280 nan 0.000 0.559 195 T N -2.150 112.513 114.554 0.181 0.000 2.916 195 T HA 0.318 4.668 4.350 0.000 0.000 0.292 195 T C 0.339 175.059 174.700 0.034 0.000 1.064 195 T CA -0.792 61.346 62.100 0.062 0.000 1.011 195 T CB 1.254 70.141 68.868 0.033 0.000 1.152 195 T HN 0.524 nan 8.240 nan 0.000 0.510 196 L N 2.115 123.326 121.223 -0.020 0.000 2.081 196 L HA 0.153 4.493 4.340 0.000 0.000 0.212 196 L C 2.473 179.340 176.870 -0.005 0.000 1.080 196 L CA 2.668 57.488 54.840 -0.035 0.000 0.754 196 L CB -1.280 40.750 42.059 -0.048 0.000 0.893 196 L HN 1.006 nan 8.230 nan 0.000 0.433 197 G N -1.364 107.442 108.800 0.009 0.000 2.479 197 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 197 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 197 G C 1.127 176.049 174.900 0.037 0.000 1.115 197 G CA 0.821 45.932 45.100 0.018 0.000 0.757 197 G HN 0.476 nan 8.290 nan 0.000 0.560 198 D N 0.649 121.089 120.400 0.066 0.000 2.349 198 D HA 0.194 4.834 4.640 0.000 0.000 0.224 198 D C 2.525 178.856 176.300 0.053 0.000 1.029 198 D CA 0.600 54.666 54.000 0.109 0.000 0.879 198 D CB 0.067 41.030 40.800 0.272 0.000 0.906 198 D HN 0.274 nan 8.370 nan 0.000 0.528 199 A N 2.559 125.387 122.820 0.013 0.000 1.882 199 A HA -0.230 4.091 4.320 0.000 0.000 0.220 199 A C -0.177 177.401 177.584 -0.010 0.000 1.253 199 A CA 1.927 53.956 52.037 -0.014 0.000 0.664 199 A CB -1.789 17.201 19.000 -0.016 0.000 0.838 199 A HN 0.218 nan 8.150 nan 0.000 0.460 200 P HA -0.212 nan 4.420 nan 0.000 0.216 200 P C 1.575 178.882 177.300 0.012 0.000 1.153 200 P CA 1.865 64.968 63.100 0.006 0.000 0.858 200 P CB -0.151 31.556 31.700 0.012 0.000 0.789 201 Q N 0.358 120.177 119.800 0.031 0.000 2.002 201 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 201 Q C 2.150 178.157 176.000 0.012 0.000 0.988 201 Q CA 1.802 57.635 55.803 0.050 0.000 0.843 201 Q CB -1.440 27.368 28.738 0.118 0.000 0.908 201 Q HN 0.189 nan 8.270 nan 0.000 0.420 202 L N -0.014 121.181 121.223 -0.047 0.000 2.191 202 L HA -0.084 4.256 4.340 0.000 0.000 0.212 202 L C 2.320 179.158 176.870 -0.053 0.000 1.103 202 L CA 0.864 55.637 54.840 -0.111 0.000 0.769 202 L CB -0.738 41.187 42.059 -0.224 0.000 0.908 202 L HN 0.282 nan 8.230 nan 0.000 0.438 203 A N 0.003 122.803 122.820 -0.033 0.000 2.121 203 A HA -0.171 4.149 4.320 0.000 0.000 0.218 203 A C 2.338 179.910 177.584 -0.020 0.000 1.154 203 A CA 1.027 53.049 52.037 -0.026 0.000 0.679 203 A CB -0.472 18.515 19.000 -0.022 0.000 0.795 203 A HN 0.282 nan 8.150 nan 0.000 0.458 204 R N -0.703 119.794 120.500 -0.004 0.000 2.241 204 R HA 0.021 4.361 4.340 0.000 0.000 0.224 204 R C 1.260 177.580 176.300 0.035 0.000 1.101 204 R CA 0.848 56.955 56.100 0.012 0.000 0.995 204 R CB -0.352 29.973 30.300 0.041 0.000 0.870 204 R HN 0.572 nan 8.270 nan 0.000 0.463 205 L N -0.345 120.908 121.223 0.049 0.000 2.529 205 L HA 0.015 4.355 4.340 0.000 0.000 0.223 205 L C 1.104 178.008 176.870 0.056 0.000 1.113 205 L CA 0.052 54.973 54.840 0.136 0.000 0.861 205 L CB -0.105 42.019 42.059 0.108 0.000 1.012 205 L HN 0.040 nan 8.230 nan 0.000 0.461 206 D N 1.237 121.620 120.400 -0.028 0.000 2.192 206 D HA -0.202 4.438 4.640 0.000 0.000 0.189 206 D C -0.497 175.729 176.300 -0.123 0.000 1.007 206 D CA 1.720 55.684 54.000 -0.061 0.000 0.859 206 D CB -1.551 39.209 40.800 -0.066 0.000 0.936 206 D HN 0.291 nan 8.370 nan 0.000 0.447 207 P HA -0.093 nan 4.420 nan 0.000 0.228 207 P C 0.966 177.966 177.300 -0.500 0.000 1.151 207 P CA 0.778 63.613 63.100 -0.443 0.000 0.770 207 P CB -0.341 30.928 31.700 -0.718 0.000 0.786 208 F N -0.578 119.360 119.950 -0.020 0.000 2.765 208 F HA 0.336 4.863 4.527 0.000 0.000 0.302 208 F C 1.747 177.538 175.800 -0.016 0.000 1.111 208 F CA 0.276 58.265 58.000 -0.019 0.000 1.359 208 F CB -0.468 38.517 39.000 -0.025 0.000 1.097 208 F HN -0.016 nan 8.300 nan 0.000 0.577 209 G N 1.739 110.605 108.800 0.111 0.000 2.225 209 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 209 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 209 G C 0.235 175.174 174.900 0.064 0.000 1.024 209 G CA -0.248 44.894 45.100 0.070 0.000 0.784 209 G HN 0.291 nan 8.290 nan 0.000 0.507 210 L N -0.353 120.915 121.223 0.074 0.000 2.485 210 L HA 0.164 4.504 4.340 0.000 0.000 0.275 210 L C 2.258 179.139 176.870 0.017 0.000 1.207 210 L CA -0.543 54.321 54.840 0.041 0.000 0.855 210 L CB 0.466 42.552 42.059 0.044 0.000 1.114 210 L HN 0.092 nan 8.230 nan 0.000 0.485 211 L N 3.573 124.792 121.223 -0.007 0.000 2.056 211 L HA -0.078 4.262 4.340 0.000 0.000 0.207 211 L C 0.274 177.146 176.870 0.002 0.000 1.078 211 L CA 1.182 56.013 54.840 -0.016 0.000 0.749 211 L CB -0.172 41.849 42.059 -0.062 0.000 0.901 211 L HN 0.588 nan 8.230 nan 0.000 0.433 212 L N -3.871 117.356 121.223 0.008 0.000 2.892 212 L HA 0.562 4.902 4.340 0.000 0.000 0.269 212 L C -1.072 175.827 176.870 0.049 0.000 1.058 212 L CA -0.679 54.186 54.840 0.042 0.000 0.923 212 L CB 2.008 44.119 42.059 0.087 0.000 1.518 212 L HN -0.163 nan 8.230 nan 0.000 0.402 213 I N 0.603 121.213 120.570 0.067 0.000 2.447 213 I HA 0.510 4.680 4.170 0.000 0.000 0.287 213 I C -0.987 175.193 176.117 0.105 0.000 1.023 213 I CA -0.109 61.232 61.300 0.067 0.000 1.083 213 I CB 1.580 39.597 38.000 0.027 0.000 1.245 213 I HN 0.867 nan 8.210 nan 0.000 0.434 214 E N 6.102 126.385 120.200 0.138 0.000 2.156 214 E HA 0.182 4.533 4.350 0.000 0.000 0.279 214 E C -0.466 176.219 176.600 0.143 0.000 0.965 214 E CA -0.631 55.868 56.400 0.165 0.000 0.789 214 E CB 1.241 31.097 29.700 0.259 0.000 1.098 214 E HN 0.635 nan 8.360 nan 0.000 0.397 215 Q N 3.542 123.397 119.800 0.091 0.000 2.417 215 Q HA -0.172 4.168 4.340 0.000 0.000 0.368 215 Q C -2.082 174.056 176.000 0.230 0.000 1.359 215 Q CA 0.253 56.121 55.803 0.108 0.000 1.122 215 Q CB -0.174 28.590 28.738 0.043 0.000 1.295 215 Q HN 0.452 nan 8.270 nan 0.000 0.337 216 P HA -0.082 nan 4.420 nan 0.000 0.217 216 P C -0.022 177.428 177.300 0.249 0.000 1.151 216 P CA 1.180 64.415 63.100 0.225 0.000 0.828 216 P CB 0.224 31.963 31.700 0.064 0.000 0.788 217 L N -0.505 120.875 121.223 0.261 0.000 2.331 217 L HA 0.372 4.712 4.340 0.000 0.000 0.268 217 L C 0.958 177.949 176.870 0.202 0.000 1.015 217 L CA -1.517 53.366 54.840 0.071 0.000 0.807 217 L CB 0.341 42.190 42.059 -0.351 0.000 1.293 217 L HN -0.056 nan 8.230 nan 0.000 0.451 218 E N 0.028 120.286 120.200 0.096 0.000 2.485 218 E HA -0.150 4.200 4.350 0.000 0.000 0.266 218 E C 0.439 177.104 176.600 0.107 0.000 1.090 218 E CA -0.064 56.378 56.400 0.070 0.000 0.987 218 E CB 0.779 30.491 29.700 0.020 0.000 0.974 218 E HN 0.751 nan 8.360 nan 0.000 0.455 219 E N 1.345 121.551 120.200 0.010 0.000 2.070 219 E HA -0.262 4.089 4.350 0.000 0.000 0.197 219 E C 1.444 178.045 176.600 0.001 0.000 1.004 219 E CA 1.859 58.240 56.400 -0.031 0.000 0.805 219 E CB 0.047 29.691 29.700 -0.093 0.000 0.744 219 E HN 0.648 nan 8.360 nan 0.000 0.451 220 E N 0.133 120.336 120.200 0.005 0.000 2.482 220 E HA -0.109 4.241 4.350 0.000 0.000 0.196 220 E C 0.155 176.777 176.600 0.037 0.000 1.047 220 E CA 0.369 56.773 56.400 0.007 0.000 0.869 220 E CB -0.046 29.649 29.700 -0.008 0.000 0.836 220 E HN 0.124 nan 8.360 nan 0.000 0.520 221 D N 1.197 121.645 120.400 0.081 0.000 2.639 221 D HA 0.093 4.733 4.640 0.000 0.000 0.233 221 D C 0.881 177.309 176.300 0.215 0.000 1.161 221 D CA -0.206 53.845 54.000 0.086 0.000 1.003 221 D CB 0.562 41.362 40.800 0.000 0.000 1.034 221 D HN -0.212 nan 8.370 nan 0.000 0.514 222 V N 2.216 122.218 119.914 0.146 0.000 2.283 222 V HA -0.210 3.910 4.120 0.000 0.000 0.243 222 V C 2.560 178.724 176.094 0.117 0.000 1.039 222 V CA 1.140 63.529 62.300 0.148 0.000 1.016 222 V CB -0.504 31.347 31.823 0.047 0.000 0.650 222 V HN 0.506 nan 8.190 nan 0.000 0.449 223 L N 0.665 121.919 121.223 0.053 0.000 2.042 223 L HA -0.144 4.196 4.340 0.000 0.000 0.210 223 L C 2.691 179.568 176.870 0.013 0.000 1.076 223 L CA 1.865 56.721 54.840 0.026 0.000 0.749 223 L CB -1.286 40.778 42.059 0.008 0.000 0.893 223 L HN 0.499 nan 8.230 nan 0.000 0.432 224 G N -1.137 107.653 108.800 -0.017 0.000 2.440 224 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 224 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 224 G C 1.185 176.002 174.900 -0.137 0.000 1.154 224 G CA 1.039 46.083 45.100 -0.093 0.000 0.767 224 G HN 0.431 nan 8.290 nan 0.000 0.552 225 H N 0.491 119.557 119.070 -0.006 0.000 2.353 225 H HA 0.136 4.693 4.556 0.000 0.000 0.300 225 H C 2.875 178.197 175.328 -0.009 0.000 1.090 225 H CA 1.378 57.422 56.048 -0.007 0.000 1.327 225 H CB -0.002 29.754 29.762 -0.010 0.000 1.383 225 H HN 0.415 nan 8.280 nan 0.000 0.508 226 A N 0.690 123.572 122.820 0.102 0.000 1.933 226 A HA -0.185 4.136 4.320 0.000 0.000 0.218 226 A C 2.215 179.813 177.584 0.024 0.000 1.175 226 A CA 1.608 53.676 52.037 0.052 0.000 0.628 226 A CB -0.167 18.853 19.000 0.034 0.000 0.814 226 A HN 0.277 nan 8.150 nan 0.000 0.444 227 E N -0.295 119.909 120.200 0.006 0.000 2.047 227 E HA -0.147 4.203 4.350 0.000 0.000 0.191 227 E C 1.975 178.568 176.600 -0.013 0.000 0.987 227 E CA 1.193 57.588 56.400 -0.009 0.000 0.799 227 E CB -0.457 29.230 29.700 -0.021 0.000 0.752 227 E HN 0.496 nan 8.360 nan 0.000 0.449 228 L N 0.604 121.812 121.223 -0.024 0.000 2.083 228 L HA -0.088 4.252 4.340 0.000 0.000 0.209 228 L C 2.174 179.042 176.870 -0.003 0.000 1.083 228 L CA 2.081 56.905 54.840 -0.027 0.000 0.752 228 L CB -0.619 41.402 42.059 -0.062 0.000 0.899 228 L HN 0.074 nan 8.230 nan 0.000 0.433 229 A N -0.351 122.480 122.820 0.018 0.000 1.940 229 A HA -0.262 4.058 4.320 0.000 0.000 0.219 229 A C 2.430 180.019 177.584 0.009 0.000 1.176 229 A CA 1.957 54.007 52.037 0.022 0.000 0.631 229 A CB -0.590 18.429 19.000 0.033 0.000 0.814 229 A HN 0.515 nan 8.150 nan 0.000 0.446 230 R N -0.894 119.608 120.500 0.004 0.000 2.096 230 R HA -0.051 4.290 4.340 0.000 0.000 0.235 230 R C 2.273 178.570 176.300 -0.005 0.000 1.127 230 R CA 1.512 57.612 56.100 -0.000 0.000 0.968 230 R CB -0.167 30.132 30.300 -0.001 0.000 0.861 230 R HN 0.494 nan 8.270 nan 0.000 0.440 231 R N 0.133 120.628 120.500 -0.008 0.000 2.210 231 R HA 0.160 4.500 4.340 0.000 0.000 0.203 231 R C 1.048 177.339 176.300 -0.015 0.000 1.010 231 R CA 0.467 56.559 56.100 -0.012 0.000 1.008 231 R CB 0.170 30.461 30.300 -0.015 0.000 0.923 231 R HN 0.269 nan 8.270 nan 0.000 0.469 232 I N -2.239 118.323 120.570 -0.013 0.000 2.846 232 I HA 0.230 4.400 4.170 0.000 0.000 0.307 232 I C 0.166 176.277 176.117 -0.010 0.000 1.053 232 I CA -0.780 60.510 61.300 -0.016 0.000 1.050 232 I CB 2.363 40.349 38.000 -0.022 0.000 1.239 232 I HN -0.154 nan 8.210 nan 0.000 0.439 233 Q N 1.388 121.180 119.800 -0.013 0.000 2.389 233 Q HA 0.115 4.456 4.340 0.000 0.000 0.204 233 Q C -0.018 175.981 176.000 -0.002 0.000 0.944 233 Q CA 0.611 56.408 55.803 -0.010 0.000 0.908 233 Q CB 0.319 29.046 28.738 -0.019 0.000 1.002 233 Q HN 0.755 nan 8.270 nan 0.000 0.493 234 T N 3.087 117.642 114.554 0.001 0.000 2.851 234 T HA 0.196 4.546 4.350 0.000 0.000 0.298 234 T C -2.455 172.256 174.700 0.018 0.000 0.977 234 T CA -1.317 60.789 62.100 0.010 0.000 1.126 234 T CB 0.912 69.787 68.868 0.011 0.000 0.916 234 T HN -0.047 nan 8.240 nan 0.000 0.529 235 P HA 0.166 nan 4.420 nan 0.000 0.267 235 P C -0.221 177.106 177.300 0.045 0.000 1.205 235 P CA -0.410 62.709 63.100 0.032 0.000 0.765 235 P CB 0.310 32.031 31.700 0.034 0.000 0.828 236 I N 3.122 123.720 120.570 0.046 0.000 2.441 236 I HA 0.125 4.295 4.170 0.000 0.000 0.287 236 I C 0.768 176.912 176.117 0.045 0.000 1.049 236 I CA -0.291 61.042 61.300 0.056 0.000 1.381 236 I CB 0.281 38.321 38.000 0.066 0.000 1.409 236 I HN 0.393 nan 8.210 nan 0.000 0.523 237 C N 8.006 127.339 119.300 0.055 0.000 2.441 237 C HA 0.674 5.134 4.460 0.000 0.000 0.318 237 C C -0.349 174.632 174.990 -0.016 0.000 1.222 237 C CA -0.594 58.462 59.018 0.064 0.000 1.474 237 C CB 0.457 28.317 27.740 0.199 0.000 2.125 237 C HN 0.707 nan 8.230 nan 0.000 0.479 238 L N 5.319 126.490 121.223 -0.087 0.000 2.325 238 L HA 0.513 4.853 4.340 0.000 0.000 0.278 238 L C 0.280 177.074 176.870 -0.127 0.000 1.023 238 L CA -0.124 54.617 54.840 -0.165 0.000 0.811 238 L CB 1.680 43.596 42.059 -0.238 0.000 1.249 238 L HN 0.782 nan 8.230 nan 0.000 0.431 239 D N 0.576 120.914 120.400 -0.103 0.000 3.028 239 D HA -0.017 4.623 4.640 0.000 0.000 0.205 239 D C 1.369 177.634 176.300 -0.058 0.000 1.489 239 D CA 0.286 54.250 54.000 -0.061 0.000 1.452 239 D CB 0.296 41.119 40.800 0.038 0.000 1.052 239 D HN 0.483 nan 8.370 nan 0.000 0.221 240 E N 0.637 120.774 120.200 -0.106 0.000 2.086 240 E HA -0.140 4.210 4.350 0.000 0.000 0.200 240 E C 2.167 178.686 176.600 -0.136 0.000 1.012 240 E CA 1.777 58.046 56.400 -0.218 0.000 0.812 240 E CB -0.433 29.029 29.700 -0.397 0.000 0.743 240 E HN 0.140 nan 8.360 nan 0.000 0.453 241 S N 0.038 115.656 115.700 -0.136 0.000 2.383 241 S HA -0.106 4.364 4.470 0.000 0.000 0.229 241 S C 0.886 175.429 174.600 -0.096 0.000 1.030 241 S CA 0.642 58.772 58.200 -0.117 0.000 1.002 241 S CB -0.187 62.921 63.200 -0.153 0.000 0.829 241 S HN 0.190 nan 8.310 nan 0.000 0.467 242 I N 3.461 123.972 120.570 -0.098 0.000 2.532 242 I HA 0.027 4.197 4.170 0.000 0.000 0.302 242 I C 1.295 177.377 176.117 -0.058 0.000 1.176 242 I CA 0.090 61.340 61.300 -0.084 0.000 1.975 242 I CB -1.237 36.702 38.000 -0.102 0.000 1.536 242 I HN 0.113 nan 8.210 nan 0.000 0.919 243 V N 1.948 121.832 119.914 -0.049 0.000 3.573 243 V HA 0.197 4.317 4.120 0.000 0.000 0.270 243 V C 0.726 176.802 176.094 -0.031 0.000 1.221 243 V CA 0.572 62.852 62.300 -0.033 0.000 1.163 243 V CB -1.088 30.717 31.823 -0.031 0.000 0.847 243 V HN 0.736 nan 8.190 nan 0.000 0.468 244 S N -2.497 113.181 115.700 -0.038 0.000 2.656 244 S HA 0.734 5.204 4.470 0.000 0.000 0.265 244 S C 0.480 175.058 174.600 -0.037 0.000 1.110 244 S CA -0.108 58.074 58.200 -0.030 0.000 0.821 244 S CB 0.908 64.095 63.200 -0.022 0.000 1.099 244 S HN 0.977 nan 8.310 nan 0.000 0.471 245 A N 1.227 124.032 122.820 -0.025 0.000 1.898 245 A HA 0.006 4.326 4.320 0.000 0.000 0.216 245 A C 2.104 179.667 177.584 -0.036 0.000 1.181 245 A CA 1.789 53.810 52.037 -0.025 0.000 0.620 245 A CB -0.949 18.049 19.000 -0.003 0.000 0.819 245 A HN 0.913 nan 8.150 nan 0.000 0.442 246 R N -0.152 120.332 120.500 -0.027 0.000 2.091 246 R HA -0.135 4.205 4.340 0.000 0.000 0.238 246 R C 2.214 178.486 176.300 -0.048 0.000 1.136 246 R CA 1.717 57.799 56.100 -0.031 0.000 0.959 246 R CB -0.482 29.806 30.300 -0.020 0.000 0.856 246 R HN 0.404 nan 8.270 nan 0.000 0.437 247 A N 0.764 123.555 122.820 -0.048 0.000 1.877 247 A HA -0.113 4.207 4.320 0.000 0.000 0.216 247 A C 2.432 179.968 177.584 -0.080 0.000 1.186 247 A CA 1.763 53.766 52.037 -0.058 0.000 0.620 247 A CB -0.970 17.998 19.000 -0.054 0.000 0.822 247 A HN 0.580 nan 8.150 nan 0.000 0.443 248 A N -0.150 122.616 122.820 -0.089 0.000 1.883 248 A HA 0.112 4.432 4.320 0.000 0.000 0.217 248 A C 2.518 180.007 177.584 -0.158 0.000 1.186 248 A CA 2.309 54.276 52.037 -0.117 0.000 0.624 248 A CB -1.072 17.862 19.000 -0.110 0.000 0.822 248 A HN 1.127 nan 8.150 nan 0.000 0.444 249 A N -0.331 122.394 122.820 -0.158 0.000 1.933 249 A HA -0.151 4.170 4.320 0.000 0.000 0.218 249 A C 1.768 179.243 177.584 -0.181 0.000 1.175 249 A CA 1.898 53.796 52.037 -0.232 0.000 0.628 249 A CB -0.519 18.394 19.000 -0.145 0.000 0.814 249 A HN 0.464 nan 8.150 nan 0.000 0.444 250 D N 0.071 120.405 120.400 -0.109 0.000 2.097 250 D HA -0.009 4.632 4.640 0.000 0.000 0.197 250 D C 2.288 178.540 176.300 -0.080 0.000 0.984 250 D CA 1.560 55.514 54.000 -0.076 0.000 0.826 250 D CB -0.478 40.291 40.800 -0.052 0.000 0.973 250 D HN 0.385 nan 8.370 nan 0.000 0.460 251 A N 0.722 123.489 122.820 -0.090 0.000 1.902 251 A HA -0.144 4.176 4.320 0.000 0.000 0.217 251 A C 2.367 179.897 177.584 -0.090 0.000 1.181 251 A CA 0.977 52.967 52.037 -0.080 0.000 0.623 251 A CB -0.727 18.218 19.000 -0.093 0.000 0.818 251 A HN 0.215 nan 8.150 nan 0.000 0.443 252 I N -0.607 119.878 120.570 -0.142 0.000 2.179 252 I HA -0.272 3.898 4.170 0.000 0.000 0.242 252 I C 2.450 178.500 176.117 -0.112 0.000 1.088 252 I CA 1.588 62.793 61.300 -0.158 0.000 1.357 252 I CB -0.397 37.420 38.000 -0.304 0.000 1.051 252 I HN 0.283 nan 8.210 nan 0.000 0.409 253 K N 0.867 121.194 120.400 -0.122 0.000 2.103 253 K HA -0.118 4.202 4.320 0.000 0.000 0.207 253 K C 1.864 178.448 176.600 -0.026 0.000 1.048 253 K CA 1.279 57.535 56.287 -0.053 0.000 0.930 253 K CB -0.182 32.292 32.500 -0.042 0.000 0.716 253 K HN 0.341 nan 8.250 nan 0.000 0.444 254 L N 0.041 121.245 121.223 -0.031 0.000 2.599 254 L HA 0.078 4.418 4.340 0.000 0.000 0.230 254 L C 0.961 177.828 176.870 -0.005 0.000 1.141 254 L CA 0.229 55.061 54.840 -0.013 0.000 0.877 254 L CB -0.202 41.850 42.059 -0.010 0.000 1.009 254 L HN 0.401 nan 8.230 nan 0.000 0.447 255 G N 0.217 109.011 108.800 -0.011 0.000 2.179 255 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 255 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 255 G C 0.839 175.744 174.900 0.008 0.000 1.010 255 G CA 0.404 45.503 45.100 -0.002 0.000 0.736 255 G HN 0.485 nan 8.290 nan 0.000 0.513 256 A N -1.440 121.382 122.820 0.003 0.000 2.251 256 A HA 0.676 4.997 4.320 0.000 0.000 0.209 256 A C 0.974 178.561 177.584 0.004 0.000 1.187 256 A CA 1.304 53.360 52.037 0.032 0.000 0.823 256 A CB 0.560 19.592 19.000 0.055 0.000 0.846 256 A HN 1.672 nan 8.150 nan 0.000 0.486 257 V N -1.433 118.466 119.914 -0.023 0.000 3.120 257 V HA 0.346 4.466 4.120 0.000 0.000 0.303 257 V C -0.472 175.608 176.094 -0.023 0.000 1.238 257 V CA -0.438 61.841 62.300 -0.036 0.000 1.008 257 V CB 2.098 33.875 31.823 -0.077 0.000 1.064 257 V HN 0.425 nan 8.190 nan 0.000 0.434 258 Q N 3.485 123.282 119.800 -0.005 0.000 2.369 258 Q HA 0.508 4.849 4.340 0.000 0.000 0.254 258 Q C -0.455 175.554 176.000 0.014 0.000 0.858 258 Q CA 0.370 56.176 55.803 0.006 0.000 0.961 258 Q CB 1.707 30.456 28.738 0.019 0.000 1.119 258 Q HN 0.680 nan 8.270 nan 0.000 0.538 259 I N 0.784 121.370 120.570 0.028 0.000 2.619 259 I HA 0.333 4.503 4.170 0.000 0.000 0.292 259 I C -0.985 175.146 176.117 0.023 0.000 1.100 259 I CA -1.035 60.301 61.300 0.061 0.000 1.043 259 I CB 2.655 40.748 38.000 0.155 0.000 1.239 259 I HN -0.276 nan 8.210 nan 0.000 0.420 260 V N 4.620 124.507 119.914 -0.046 0.000 2.459 260 V HA 0.338 4.458 4.120 0.000 0.000 0.295 260 V C -0.073 175.782 176.094 -0.399 0.000 1.029 260 V CA -0.737 61.461 62.300 -0.171 0.000 0.874 260 V CB 1.804 33.522 31.823 -0.175 0.000 0.985 260 V HN 0.716 nan 8.190 nan 0.000 0.438 261 N N 5.232 123.623 118.700 -0.516 0.000 2.444 261 N HA 0.366 5.106 4.740 0.000 0.000 0.271 261 N C -0.882 174.325 175.510 -0.505 0.000 1.069 261 N CA -0.247 52.247 53.050 -0.927 0.000 0.965 261 N CB 1.066 39.040 38.487 -0.855 0.000 1.092 261 N HN 0.623 nan 8.380 nan 0.000 0.476 262 I N 2.920 123.238 120.570 -0.420 0.000 2.339 262 I HA 0.254 4.424 4.170 0.000 0.000 0.290 262 I C 0.224 176.275 176.117 -0.111 0.000 0.994 262 I CA -0.585 60.619 61.300 -0.160 0.000 1.191 262 I CB 1.106 39.106 38.000 -0.001 0.000 1.343 262 I HN 0.242 nan 8.210 nan 0.000 0.458 263 K N 7.781 128.114 120.400 -0.112 0.000 2.507 263 K HA 0.326 4.647 4.320 0.000 0.000 0.253 263 K C -1.974 174.539 176.600 -0.144 0.000 0.969 263 K CA -1.566 54.656 56.287 -0.108 0.000 0.908 263 K CB 2.131 34.582 32.500 -0.082 0.000 1.127 263 K HN 0.186 nan 8.250 nan 0.000 0.437 264 P HA -0.204 nan 4.420 nan 0.000 0.216 264 P C 1.179 178.300 177.300 -0.297 0.000 1.153 264 P CA 1.250 64.087 63.100 -0.439 0.000 0.858 264 P CB 0.324 31.325 31.700 -1.166 0.000 0.789 265 G N -0.611 108.065 108.800 -0.205 0.000 2.408 265 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 265 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 265 G C 1.734 176.603 174.900 -0.052 0.000 1.156 265 G CA 0.291 45.334 45.100 -0.095 0.000 0.793 265 G HN 0.194 nan 8.290 nan 0.000 0.535 266 R N 0.528 120.996 120.500 -0.053 0.000 2.091 266 R HA -0.097 4.244 4.340 0.000 0.000 0.238 266 R C 2.526 178.821 176.300 -0.008 0.000 1.136 266 R CA 2.023 58.125 56.100 0.003 0.000 0.959 266 R CB -0.335 29.985 30.300 0.033 0.000 0.856 266 R HN 0.394 nan 8.270 nan 0.000 0.437 267 V N -2.640 117.250 119.914 -0.039 0.000 3.623 267 V HA 0.333 4.453 4.120 0.000 0.000 0.271 267 V C 0.870 176.949 176.094 -0.025 0.000 1.248 267 V CA 0.670 62.949 62.300 -0.035 0.000 1.156 267 V CB -0.016 31.780 31.823 -0.045 0.000 0.870 267 V HN 0.490 nan 8.190 nan 0.000 0.453 268 G N -1.044 107.740 108.800 -0.026 0.000 2.204 268 G HA2 0.340 4.300 3.960 0.000 0.000 0.244 268 G HA3 0.340 4.300 3.960 0.000 0.000 0.244 268 G C 0.665 175.568 174.900 0.005 0.000 1.062 268 G CA -0.074 45.026 45.100 0.000 0.000 0.798 268 G HN 2.386 nan 8.290 nan 0.000 0.496 269 G N -2.646 106.132 108.800 -0.036 0.000 2.316 269 G HA2 0.350 4.310 3.960 0.000 0.000 0.468 269 G HA3 0.350 4.310 3.960 0.000 0.000 0.468 269 G C -0.006 174.860 174.900 -0.057 0.000 1.523 269 G CA 0.188 45.294 45.100 0.009 0.000 0.972 269 G HN 0.593 nan 8.290 nan 0.000 0.667 270 Y N 0.349 120.691 120.300 0.070 0.000 2.395 270 Y HA 0.143 4.693 4.550 0.000 0.000 0.293 270 Y C 2.882 178.792 175.900 0.017 0.000 1.123 270 Y CA 1.370 59.509 58.100 0.065 0.000 1.227 270 Y CB 0.006 38.532 38.460 0.111 0.000 1.012 270 Y HN 0.437 nan 8.280 nan 0.000 0.552 271 L N -0.498 120.800 121.223 0.125 0.000 2.027 271 L HA -0.189 4.151 4.340 0.000 0.000 0.206 271 L C 2.394 179.294 176.870 0.049 0.000 1.074 271 L CA 1.673 56.548 54.840 0.059 0.000 0.745 271 L CB -0.374 41.706 42.059 0.035 0.000 0.898 271 L HN 0.142 nan 8.230 nan 0.000 0.433 272 E N 0.538 120.761 120.200 0.038 0.000 2.150 272 E HA -0.175 4.175 4.350 0.000 0.000 0.193 272 E C 2.049 178.667 176.600 0.029 0.000 0.985 272 E CA 1.252 57.667 56.400 0.025 0.000 0.814 272 E CB 0.013 29.720 29.700 0.011 0.000 0.752 272 E HN 0.371 nan 8.360 nan 0.000 0.466 273 A N 0.973 123.807 122.820 0.024 0.000 2.015 273 A HA -0.145 4.176 4.320 0.000 0.000 0.219 273 A C 2.214 179.872 177.584 0.123 0.000 1.163 273 A CA 1.399 53.462 52.037 0.043 0.000 0.646 273 A CB -0.546 18.450 19.000 -0.007 0.000 0.806 273 A HN 0.221 nan 8.150 nan 0.000 0.448 274 R N -0.024 120.545 120.500 0.114 0.000 2.075 274 R HA -0.098 4.242 4.340 0.000 0.000 0.232 274 R C 2.232 178.635 176.300 0.170 0.000 1.126 274 R CA 1.344 57.524 56.100 0.134 0.000 0.963 274 R CB -0.311 30.034 30.300 0.075 0.000 0.858 274 R HN 0.550 nan 8.270 nan 0.000 0.435 275 R N 0.119 120.682 120.500 0.106 0.000 2.083 275 R HA -0.099 4.241 4.340 0.000 0.000 0.237 275 R C 2.390 178.740 176.300 0.082 0.000 1.137 275 R CA 1.707 57.859 56.100 0.086 0.000 0.951 275 R CB -0.648 29.682 30.300 0.050 0.000 0.851 275 R HN 0.073 nan 8.270 nan 0.000 0.434 276 V N 1.291 121.244 119.914 0.064 0.000 2.278 276 V HA -0.344 3.776 4.120 0.000 0.000 0.251 276 V C 2.563 178.671 176.094 0.024 0.000 1.062 276 V CA 2.255 64.569 62.300 0.024 0.000 1.038 276 V CB -0.973 30.849 31.823 -0.001 0.000 0.646 276 V HN 0.498 nan 8.190 nan 0.000 0.447 277 H N 0.424 119.477 119.070 -0.028 0.000 2.290 277 H HA -0.208 4.348 4.556 0.000 0.000 0.298 277 H C 2.104 177.417 175.328 -0.025 0.000 1.087 277 H CA 2.314 58.324 56.048 -0.064 0.000 1.291 277 H CB -0.231 29.569 29.762 0.063 0.000 1.369 277 H HN 0.422 nan 8.280 nan 0.000 0.492 278 D N 0.413 120.865 120.400 0.087 0.000 2.123 278 D HA -0.120 4.520 4.640 0.000 0.000 0.196 278 D C 2.593 178.880 176.300 -0.022 0.000 0.992 278 D CA 1.067 55.085 54.000 0.031 0.000 0.833 278 D CB -0.365 40.510 40.800 0.125 0.000 0.954 278 D HN 0.241 nan 8.370 nan 0.000 0.455 279 V N 0.565 120.485 119.914 0.010 0.000 2.295 279 V HA -0.274 3.846 4.120 0.000 0.000 0.246 279 V C 2.709 178.848 176.094 0.074 0.000 1.049 279 V CA 1.367 63.701 62.300 0.057 0.000 1.024 279 V CB -0.463 31.380 31.823 0.033 0.000 0.648 279 V HN 0.299 nan 8.190 nan 0.000 0.447 280 C N 0.128 119.401 119.300 -0.046 0.000 2.413 280 C HA -0.157 4.303 4.460 0.000 0.000 0.276 280 C C 3.099 178.055 174.990 -0.057 0.000 1.236 280 C CA 0.839 59.816 59.018 -0.068 0.000 1.735 280 C CB -1.443 26.202 27.740 -0.157 0.000 2.031 280 C HN 0.648 nan 8.230 nan 0.000 0.474 281 A N 0.623 123.342 122.820 -0.168 0.000 1.917 281 A HA -0.085 4.235 4.320 0.000 0.000 0.219 281 A C 2.347 179.888 177.584 -0.071 0.000 1.182 281 A CA 2.391 54.329 52.037 -0.165 0.000 0.633 281 A CB -0.978 17.860 19.000 -0.271 0.000 0.819 281 A HN 0.659 nan 8.150 nan 0.000 0.448 282 A N -2.057 120.738 122.820 -0.043 0.000 2.070 282 A HA -0.154 4.166 4.320 0.000 0.000 0.220 282 A C 1.814 179.294 177.584 -0.172 0.000 1.159 282 A CA 1.421 53.409 52.037 -0.082 0.000 0.656 282 A CB -0.674 18.276 19.000 -0.083 0.000 0.800 282 A HN 0.712 nan 8.150 nan 0.000 0.453 283 H N -1.818 117.219 119.070 -0.056 0.000 2.594 283 H HA 0.254 4.810 4.556 0.000 0.000 0.279 283 H C 1.533 176.835 175.328 -0.043 0.000 1.042 283 H CA 0.502 56.523 56.048 -0.044 0.000 1.177 283 H CB 0.354 30.089 29.762 -0.045 0.000 1.524 283 H HN 0.611 nan 8.280 nan 0.000 0.537 284 G N 1.666 110.488 108.800 0.037 0.000 2.143 284 G HA2 -0.243 3.718 3.960 0.000 0.000 0.248 284 G HA3 -0.243 3.718 3.960 0.000 0.000 0.248 284 G C 0.172 175.076 174.900 0.006 0.000 0.991 284 G CA -0.041 45.065 45.100 0.009 0.000 0.689 284 G HN 0.217 nan 8.290 nan 0.000 0.522 285 I N 1.624 122.194 120.570 0.001 0.000 2.325 285 I HA 0.286 4.456 4.170 0.000 0.000 0.291 285 I C -1.894 174.187 176.117 -0.059 0.000 1.019 285 I CA -2.581 58.705 61.300 -0.024 0.000 1.302 285 I CB 0.939 38.915 38.000 -0.041 0.000 1.401 285 I HN -0.129 nan 8.210 nan 0.000 0.485 286 P HA 0.226 nan 4.420 nan 0.000 0.275 286 P C -0.535 176.738 177.300 -0.046 0.000 1.228 286 P CA -0.111 62.975 63.100 -0.024 0.000 0.786 286 P CB 1.093 32.817 31.700 0.039 0.000 0.927 287 V N 0.211 120.057 119.914 -0.114 0.000 3.102 287 V HA 0.919 5.040 4.120 0.000 0.000 0.312 287 V C -1.556 174.499 176.094 -0.065 0.000 1.135 287 V CA -0.873 61.287 62.300 -0.233 0.000 1.022 287 V CB 2.645 34.160 31.823 -0.514 0.000 1.056 287 V HN 0.781 nan 8.190 nan 0.000 0.436 288 W N 0.448 121.660 121.300 -0.147 0.000 3.213 288 W HA 0.637 5.297 4.660 0.000 0.000 0.318 288 W C -1.438 175.270 176.519 0.315 0.000 1.248 288 W CA -1.264 56.180 57.345 0.164 0.000 1.187 288 W CB 0.995 30.530 29.460 0.125 0.000 1.403 288 W HN 0.890 nan 8.180 nan 0.000 0.556 289 C N 3.001 122.748 119.300 0.745 0.000 2.499 289 C HA 0.678 5.138 4.460 0.000 0.000 0.386 289 C C 1.147 176.289 174.990 0.253 0.000 1.293 289 C CA 0.899 60.168 59.018 0.419 0.000 1.884 289 C CB -0.714 27.178 27.740 0.253 0.000 2.509 289 C HN 0.785 nan 8.230 nan 0.000 0.566 290 G N 3.815 112.579 108.800 -0.061 0.000 2.502 290 G HA2 0.670 4.630 3.960 0.000 0.000 0.305 290 G HA3 0.670 4.630 3.960 0.000 0.000 0.305 290 G C -0.167 174.765 174.900 0.054 0.000 1.190 290 G CA -0.002 45.052 45.100 -0.078 0.000 0.933 290 G HN 1.177 nan 8.290 nan 0.000 0.503 291 G N -0.942 107.912 108.800 0.089 0.000 2.574 291 G HA2 0.500 4.461 3.960 0.000 0.000 0.299 291 G HA3 0.500 4.461 3.960 0.000 0.000 0.299 291 G C -0.259 174.639 174.900 -0.002 0.000 1.298 291 G CA -0.623 44.511 45.100 0.057 0.000 0.952 291 G HN 0.383 nan 8.290 nan 0.000 0.477 292 M N 1.815 121.386 119.600 -0.048 0.000 3.002 292 M HA 0.301 4.781 4.480 0.000 0.000 0.398 292 M C 0.474 176.672 176.300 -0.170 0.000 1.366 292 M CA -0.327 54.904 55.300 -0.115 0.000 0.824 292 M CB -0.409 32.101 32.600 -0.150 0.000 1.414 292 M HN 0.619 nan 8.290 nan 0.000 0.501 293 I N 1.078 121.488 120.570 -0.268 0.000 6.833 293 I HA -0.331 3.839 4.170 0.000 0.000 0.126 293 I C -0.195 175.809 176.117 -0.187 0.000 1.810 293 I CA 0.676 61.618 61.300 -0.597 0.000 2.119 293 I CB -1.273 36.200 38.000 -0.879 0.000 3.512 293 I HN 0.390 nan 8.210 nan 0.000 0.194 294 E N 0.899 121.100 120.200 0.001 0.000 2.280 294 E HA 0.487 4.837 4.350 0.000 0.000 0.264 294 E C 0.803 177.544 176.600 0.235 0.000 1.064 294 E CA -0.148 56.309 56.400 0.095 0.000 0.900 294 E CB 0.740 30.478 29.700 0.062 0.000 1.123 294 E HN 0.399 nan 8.360 nan 0.000 0.418 295 T N -2.085 112.547 114.554 0.130 0.000 2.754 295 T HA 0.210 4.560 4.350 0.000 0.000 0.286 295 T C 1.353 176.113 174.700 0.100 0.000 0.997 295 T CA -0.293 61.844 62.100 0.062 0.000 0.982 295 T CB 0.933 69.743 68.868 -0.097 0.000 1.027 295 T HN 0.512 nan 8.240 nan 0.000 0.529 296 G N -0.197 108.671 108.800 0.113 0.000 2.527 296 G HA2 -0.033 3.927 3.960 0.000 0.000 0.219 296 G HA3 -0.033 3.927 3.960 0.000 0.000 0.219 296 G C 1.283 176.276 174.900 0.155 0.000 1.117 296 G CA 0.555 45.794 45.100 0.232 0.000 0.759 296 G HN 0.680 nan 8.290 nan 0.000 0.556 297 L N 0.337 121.571 121.223 0.019 0.000 1.982 297 L HA 0.061 4.401 4.340 0.000 0.000 0.206 297 L C 3.171 180.019 176.870 -0.037 0.000 1.078 297 L CA 1.325 56.142 54.840 -0.039 0.000 0.749 297 L CB -1.061 40.966 42.059 -0.054 0.000 0.894 297 L HN 0.267 nan 8.230 nan 0.000 0.436 298 G N -0.398 108.412 108.800 0.016 0.000 2.418 298 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 298 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 298 G C 1.722 176.635 174.900 0.022 0.000 1.158 298 G CA 0.809 45.949 45.100 0.067 0.000 0.771 298 G HN 0.213 nan 8.290 nan 0.000 0.545 299 R N 0.604 121.094 120.500 -0.017 0.000 2.094 299 R HA -0.093 4.247 4.340 0.000 0.000 0.239 299 R C 2.883 178.995 176.300 -0.314 0.000 1.137 299 R CA 1.924 57.925 56.100 -0.166 0.000 0.943 299 R CB -0.522 29.664 30.300 -0.190 0.000 0.850 299 R HN 0.277 nan 8.270 nan 0.000 0.433 300 A N 0.354 123.094 122.820 -0.134 0.000 1.883 300 A HA -0.176 4.144 4.320 0.000 0.000 0.217 300 A C 2.385 179.885 177.584 -0.140 0.000 1.186 300 A CA 1.995 54.035 52.037 0.004 0.000 0.624 300 A CB -1.056 18.045 19.000 0.168 0.000 0.822 300 A HN 0.587 nan 8.150 nan 0.000 0.444 301 A N 0.267 122.935 122.820 -0.253 0.000 1.877 301 A HA -0.212 4.108 4.320 0.000 0.000 0.216 301 A C 1.909 179.472 177.584 -0.035 0.000 1.186 301 A CA 1.890 53.700 52.037 -0.379 0.000 0.620 301 A CB -0.732 17.754 19.000 -0.858 0.000 0.822 301 A HN 0.561 nan 8.150 nan 0.000 0.443 302 N N 0.297 119.048 118.700 0.086 0.000 2.061 302 N HA -0.150 4.590 4.740 0.000 0.000 0.193 302 N C 1.638 177.118 175.510 -0.049 0.000 1.030 302 N CA 1.598 54.709 53.050 0.102 0.000 0.856 302 N CB -0.957 37.562 38.487 0.054 0.000 1.023 302 N HN 0.218 nan 8.380 nan 0.000 0.424 303 V N 1.416 121.250 119.914 -0.133 0.000 2.324 303 V HA -0.263 3.857 4.120 0.000 0.000 0.250 303 V C 2.318 178.355 176.094 -0.095 0.000 1.060 303 V CA 1.928 64.141 62.300 -0.145 0.000 1.042 303 V CB -0.937 30.762 31.823 -0.206 0.000 0.650 303 V HN 0.378 nan 8.190 nan 0.000 0.450 304 A N -0.432 122.359 122.820 -0.048 0.000 1.858 304 A HA -0.194 4.126 4.320 0.000 0.000 0.216 304 A C 2.144 179.679 177.584 -0.082 0.000 1.190 304 A CA 2.047 54.076 52.037 -0.013 0.000 0.617 304 A CB -0.678 18.365 19.000 0.070 0.000 0.827 304 A HN 0.453 nan 8.150 nan 0.000 0.443 305 L N 0.152 121.330 121.223 -0.076 0.000 1.990 305 L HA -0.152 4.188 4.340 0.000 0.000 0.213 305 L C 2.498 178.949 176.870 -0.698 0.000 1.072 305 L CA 2.550 57.273 54.840 -0.194 0.000 0.755 305 L CB -0.867 41.199 42.059 0.012 0.000 0.889 305 L HN 0.340 nan 8.230 nan 0.000 0.432 306 A N -1.395 121.005 122.820 -0.701 0.000 2.248 306 A HA -0.067 4.253 4.320 0.000 0.000 0.210 306 A C 2.029 179.318 177.584 -0.492 0.000 1.174 306 A CA 1.188 52.662 52.037 -0.938 0.000 0.750 306 A CB -0.950 17.829 19.000 -0.368 0.000 0.780 306 A HN 0.679 nan 8.150 nan 0.000 0.478 307 S N -1.278 114.240 115.700 -0.304 0.000 2.572 307 S HA 0.418 4.888 4.470 0.000 0.000 0.228 307 S C 0.066 174.645 174.600 -0.034 0.000 0.963 307 S CA -0.500 57.644 58.200 -0.094 0.000 0.939 307 S CB -0.406 62.772 63.200 -0.037 0.000 0.804 307 S HN 0.131 nan 8.310 nan 0.000 0.480 308 L N 2.905 124.075 121.223 -0.088 0.000 2.417 308 L HA 0.389 4.729 4.340 0.000 0.000 0.268 308 L C -1.197 175.876 176.870 0.338 0.000 1.158 308 L CA -1.848 53.029 54.840 0.063 0.000 0.819 308 L CB 0.342 42.312 42.059 -0.148 0.000 1.112 308 L HN -0.013 nan 8.230 nan 0.000 0.458 309 P HA -0.229 nan 4.420 nan 0.000 0.218 309 P C 0.926 178.442 177.300 0.361 0.000 1.154 309 P CA 1.482 64.767 63.100 0.308 0.000 0.872 309 P CB 0.236 32.086 31.700 0.249 0.000 0.790 310 N N -1.829 117.213 118.700 0.571 0.000 2.467 310 N HA -0.007 4.734 4.740 0.000 0.000 0.184 310 N C -0.129 175.452 175.510 0.118 0.000 1.106 310 N CA -0.082 53.059 53.050 0.152 0.000 0.892 310 N CB -0.682 37.596 38.487 -0.348 0.000 0.969 310 N HN -0.047 nan 8.380 nan 0.000 0.454 311 F N 0.712 120.811 119.950 0.249 0.000 2.651 311 F HA 0.098 4.626 4.527 0.000 0.000 0.347 311 F C 1.401 177.294 175.800 0.156 0.000 1.284 311 F CA 0.015 58.139 58.000 0.206 0.000 1.175 311 F CB -0.239 38.870 39.000 0.182 0.000 1.542 311 F HN 0.013 nan 8.300 nan 0.000 0.661 312 T N -0.084 114.597 114.554 0.212 0.000 3.206 312 T HA 0.401 4.751 4.350 0.000 0.000 0.253 312 T C 0.147 174.918 174.700 0.120 0.000 1.042 312 T CA -0.019 62.173 62.100 0.152 0.000 0.931 312 T CB -0.362 68.565 68.868 0.099 0.000 1.029 312 T HN 0.259 nan 8.240 nan 0.000 0.564 313 L N 1.240 122.559 121.223 0.160 0.000 2.422 313 L HA 0.520 4.860 4.340 0.000 0.000 0.264 313 L C -2.622 174.299 176.870 0.085 0.000 0.984 313 L CA -2.825 52.052 54.840 0.062 0.000 0.819 313 L CB 2.694 44.757 42.059 0.007 0.000 1.330 313 L HN -0.101 nan 8.230 nan 0.000 0.410 314 P HA 0.095 nan 4.420 nan 0.000 0.266 314 P C -0.298 176.989 177.300 -0.021 0.000 1.195 314 P CA 0.021 63.098 63.100 -0.038 0.000 0.768 314 P CB 0.662 32.303 31.700 -0.099 0.000 0.838 315 G N 0.948 109.828 108.800 0.133 0.000 2.597 315 G HA2 0.277 4.237 3.960 0.000 0.000 0.317 315 G HA3 0.277 4.237 3.960 0.000 0.000 0.317 315 G C -0.681 174.345 174.900 0.209 0.000 1.230 315 G CA -0.545 44.767 45.100 0.355 0.000 0.996 315 G HN 0.287 nan 8.290 nan 0.000 0.490 316 D N 1.210 121.829 120.400 0.364 0.000 2.767 316 D HA 0.157 4.797 4.640 0.000 0.000 0.231 316 D C 0.850 177.222 176.300 0.120 0.000 1.105 316 D CA 0.289 54.414 54.000 0.207 0.000 1.024 316 D CB -0.089 40.891 40.800 0.298 0.000 1.123 316 D HN 0.351 nan 8.370 nan 0.000 0.470 317 T N -2.226 112.370 114.554 0.070 0.000 3.377 317 T HA 0.319 4.670 4.350 0.000 0.000 0.270 317 T C 0.564 175.272 174.700 0.013 0.000 1.586 317 T CA -0.743 61.362 62.100 0.009 0.000 1.487 317 T CB 0.121 68.972 68.868 -0.027 0.000 0.994 317 T HN -0.178 nan 8.240 nan 0.000 0.689 318 S N 1.772 117.479 115.700 0.012 0.000 2.608 318 S HA 0.650 5.120 4.470 0.000 0.000 0.261 318 S C 1.028 175.685 174.600 0.095 0.000 1.314 318 S CA -0.723 57.518 58.200 0.068 0.000 0.992 318 S CB 0.464 63.548 63.200 -0.194 0.000 0.935 318 S HN 0.947 nan 8.310 nan 0.000 0.564 319 A N 1.023 123.966 122.820 0.205 0.000 2.406 319 A HA 0.311 4.632 4.320 0.000 0.000 0.243 319 A C 1.570 179.241 177.584 0.145 0.000 1.082 319 A CA -0.283 51.858 52.037 0.174 0.000 0.786 319 A CB -0.232 18.868 19.000 0.166 0.000 1.029 319 A HN 0.723 nan 8.150 nan 0.000 0.495 320 S N 0.186 116.014 115.700 0.213 0.000 2.374 320 S HA -0.217 4.253 4.470 0.000 0.000 0.227 320 S C 1.610 176.321 174.600 0.184 0.000 1.037 320 S CA 2.156 60.501 58.200 0.242 0.000 1.024 320 S CB -0.544 62.815 63.200 0.266 0.000 0.861 320 S HN 0.947 nan 8.310 nan 0.000 0.456 321 D N 0.893 121.371 120.400 0.130 0.000 2.264 321 D HA -0.142 4.498 4.640 0.000 0.000 0.208 321 D C 1.734 178.038 176.300 0.006 0.000 0.966 321 D CA 0.555 54.609 54.000 0.091 0.000 0.864 321 D CB -0.550 40.300 40.800 0.083 0.000 0.933 321 D HN 0.216 nan 8.370 nan 0.000 0.499 322 R N -0.443 120.008 120.500 -0.082 0.000 2.200 322 R HA -0.102 4.238 4.340 0.000 0.000 0.234 322 R C 0.743 176.707 176.300 -0.561 0.000 1.127 322 R CA 0.963 56.874 56.100 -0.314 0.000 0.989 322 R CB -0.282 29.722 30.300 -0.493 0.000 0.869 322 R HN 0.388 nan 8.270 nan 0.000 0.459 323 F N -2.797 117.006 119.950 -0.245 0.000 2.856 323 F HA 0.234 4.761 4.527 0.000 0.000 0.338 323 F C -0.153 175.288 175.800 -0.600 0.000 1.005 323 F CA -0.578 57.102 58.000 -0.532 0.000 1.155 323 F CB 0.742 39.163 39.000 -0.966 0.000 1.010 323 F HN -0.194 nan 8.300 nan 0.000 0.587 324 Y N 0.433 120.855 120.300 0.204 0.000 2.406 324 Y HA 0.290 4.840 4.550 0.000 0.000 0.340 324 Y C 0.860 176.811 175.900 0.085 0.000 0.975 324 Y CA -1.149 57.028 58.100 0.127 0.000 1.056 324 Y CB 1.844 40.369 38.460 0.109 0.000 1.210 324 Y HN -0.289 nan 8.280 nan 0.000 0.448 325 K N 0.782 121.322 120.400 0.232 0.000 2.116 325 K HA 0.041 4.361 4.320 0.000 0.000 0.203 325 K C -0.272 176.396 176.600 0.115 0.000 1.052 325 K CA 1.173 57.541 56.287 0.135 0.000 0.952 325 K CB 0.215 32.775 32.500 0.101 0.000 0.729 325 K HN 0.651 nan 8.250 nan 0.000 0.446 326 T N 1.729 116.354 114.554 0.119 0.000 2.991 326 T HA 0.100 4.450 4.350 0.000 0.000 0.347 326 T C -1.318 173.392 174.700 0.017 0.000 1.122 326 T CA -0.732 61.401 62.100 0.055 0.000 1.062 326 T CB 1.270 70.150 68.868 0.020 0.000 1.043 326 T HN 0.077 nan 8.240 nan 0.000 0.491 327 D N 2.108 122.527 120.400 0.032 0.000 2.302 327 D HA 0.144 4.784 4.640 0.000 0.000 0.248 327 D C 1.538 177.786 176.300 -0.087 0.000 1.094 327 D CA -0.886 53.099 54.000 -0.025 0.000 0.897 327 D CB 0.985 41.833 40.800 0.081 0.000 1.200 327 D HN 0.583 nan 8.370 nan 0.000 0.429 328 I N 0.235 120.715 120.570 -0.151 0.000 3.334 328 I HA 0.034 4.204 4.170 0.000 0.000 0.282 328 I C 0.745 176.763 176.117 -0.166 0.000 1.313 328 I CA 0.185 61.385 61.300 -0.167 0.000 1.396 328 I CB -0.567 37.303 38.000 -0.217 0.000 1.054 328 I HN 0.222 nan 8.210 nan 0.000 0.495 329 T N -3.115 111.365 114.554 -0.125 0.000 2.716 329 T HA 0.418 4.768 4.350 0.000 0.000 0.286 329 T C -0.160 174.470 174.700 -0.117 0.000 1.052 329 T CA -0.848 61.172 62.100 -0.133 0.000 1.024 329 T CB 1.421 70.215 68.868 -0.123 0.000 1.349 329 T HN -0.050 nan 8.240 nan 0.000 0.525 330 E N 2.412 122.520 120.200 -0.154 0.000 2.413 330 E HA 0.325 4.675 4.350 0.000 0.000 0.263 330 E C -2.187 174.289 176.600 -0.207 0.000 1.015 330 E CA -1.735 54.562 56.400 -0.173 0.000 0.916 330 E CB 0.267 29.836 29.700 -0.219 0.000 0.947 330 E HN 0.404 nan 8.360 nan 0.000 0.440 331 P HA 0.184 nan 4.420 nan 0.000 0.276 331 P C -0.542 176.651 177.300 -0.178 0.000 1.244 331 P CA -0.152 62.907 63.100 -0.069 0.000 0.801 331 P CB 0.382 32.086 31.700 0.005 0.000 1.006 332 F N 0.459 120.425 119.950 0.026 0.000 2.405 332 F HA 0.300 4.827 4.527 0.000 0.000 0.355 332 F C 0.218 176.034 175.800 0.026 0.000 1.121 332 F CA -0.262 57.753 58.000 0.025 0.000 1.112 332 F CB 1.063 40.084 39.000 0.036 0.000 1.126 332 F HN -0.103 nan 8.300 nan 0.000 0.481 333 V N 5.694 125.706 119.914 0.163 0.000 2.444 333 V HA 0.253 4.373 4.120 0.000 0.000 0.294 333 V C -0.271 175.865 176.094 0.070 0.000 1.022 333 V CA -0.979 61.375 62.300 0.090 0.000 0.850 333 V CB 1.677 33.520 31.823 0.033 0.000 0.992 333 V HN 0.516 nan 8.190 nan 0.000 0.426 334 L N 4.187 125.423 121.223 0.023 0.000 2.485 334 L HA 0.378 4.718 4.340 0.000 0.000 0.275 334 L C 0.435 177.285 176.870 -0.034 0.000 1.207 334 L CA 1.353 56.167 54.840 -0.044 0.000 0.855 334 L CB 1.140 43.062 42.059 -0.228 0.000 1.114 334 L HN 0.760 nan 8.230 nan 0.000 0.485 335 S N 3.067 118.761 115.700 -0.010 0.000 2.736 335 S HA 0.558 5.028 4.470 0.000 0.000 0.285 335 S C 0.233 174.833 174.600 -0.001 0.000 1.163 335 S CA -0.171 58.023 58.200 -0.010 0.000 1.025 335 S CB 0.817 64.019 63.200 0.002 0.000 1.030 335 S HN 1.337 nan 8.310 nan 0.000 0.486 336 G N 2.953 111.735 108.800 -0.030 0.000 2.341 336 G HA2 -0.073 3.887 3.960 0.000 0.000 0.292 336 G HA3 -0.073 3.887 3.960 0.000 0.000 0.292 336 G C 1.233 176.180 174.900 0.078 0.000 1.021 336 G CA 0.754 45.835 45.100 -0.032 0.000 0.905 336 G HN 2.175 nan 8.290 nan 0.000 0.508 337 G N -1.704 107.116 108.800 0.034 0.000 2.187 337 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 337 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 337 G C 0.233 175.215 174.900 0.136 0.000 1.000 337 G CA 1.188 46.298 45.100 0.017 0.000 0.718 337 G HN 1.267 nan 8.290 nan 0.000 0.519 338 H N -1.874 117.157 119.070 -0.065 0.000 2.834 338 H HA 0.669 5.225 4.556 0.000 0.000 0.369 338 H C -0.955 174.371 175.328 -0.004 0.000 1.174 338 H CA -1.044 54.992 56.048 -0.021 0.000 1.165 338 H CB 2.030 31.790 29.762 -0.003 0.000 1.820 338 H HN 0.071 nan 8.280 nan 0.000 0.558 339 L N 2.914 124.219 121.223 0.137 0.000 2.365 339 L HA 0.366 4.707 4.340 0.000 0.000 0.273 339 L C -2.473 174.488 176.870 0.151 0.000 1.000 339 L CA -2.114 52.807 54.840 0.135 0.000 0.819 339 L CB 1.835 43.941 42.059 0.078 0.000 1.284 339 L HN 0.429 nan 8.230 nan 0.000 0.418 340 P HA 0.258 nan 4.420 nan 0.000 0.290 340 P C -0.809 176.593 177.300 0.169 0.000 1.276 340 P CA -0.411 62.777 63.100 0.147 0.000 0.808 340 P CB 1.225 32.989 31.700 0.107 0.000 0.966 341 V N 6.024 126.007 119.914 0.115 0.000 2.508 341 V HA 0.143 4.263 4.120 0.000 0.000 0.281 341 V C -1.738 174.418 176.094 0.102 0.000 1.041 341 V CA -1.306 61.057 62.300 0.105 0.000 1.016 341 V CB 0.051 31.912 31.823 0.064 0.000 0.984 341 V HN 0.564 nan 8.190 nan 0.000 0.478 342 P HA 0.096 nan 4.420 nan 0.000 0.265 342 P C 0.706 178.042 177.300 0.060 0.000 1.187 342 P CA 0.164 63.315 63.100 0.085 0.000 0.766 342 P CB 0.412 32.169 31.700 0.095 0.000 0.820 343 T N -1.180 113.397 114.554 0.038 0.000 2.990 343 T HA 0.232 4.582 4.350 0.000 0.000 0.249 343 T C 1.071 175.792 174.700 0.036 0.000 1.039 343 T CA 0.084 62.205 62.100 0.035 0.000 1.036 343 T CB -0.194 68.688 68.868 0.023 0.000 0.994 343 T HN 0.481 nan 8.240 nan 0.000 0.489 344 G N 2.806 111.624 108.800 0.030 0.000 2.599 344 G HA2 0.520 4.480 3.960 0.000 0.000 0.264 344 G HA3 0.520 4.480 3.960 0.000 0.000 0.264 344 G C -2.745 172.188 174.900 0.056 0.000 1.200 344 G CA -1.453 43.667 45.100 0.032 0.000 0.896 344 G HN 0.061 nan 8.290 nan 0.000 0.536 345 P HA 0.177 nan 4.420 nan 0.000 0.267 345 P C 1.158 178.525 177.300 0.112 0.000 1.200 345 P CA 1.115 64.268 63.100 0.088 0.000 0.772 345 P CB 0.516 32.261 31.700 0.075 0.000 0.855 346 G N 1.777 110.689 108.800 0.186 0.000 2.614 346 G HA2 -0.353 3.608 3.960 0.000 0.000 0.303 346 G HA3 -0.353 3.608 3.960 0.000 0.000 0.303 346 G C 1.043 176.039 174.900 0.160 0.000 1.270 346 G CA 0.527 45.803 45.100 0.294 0.000 0.988 346 G HN 0.474 nan 8.290 nan 0.000 0.551 347 L N 1.385 122.529 121.223 -0.132 0.000 2.129 347 L HA 0.139 4.479 4.340 0.000 0.000 0.212 347 L C 2.778 179.586 176.870 -0.103 0.000 1.087 347 L CA 1.806 56.445 54.840 -0.335 0.000 0.757 347 L CB -0.823 41.027 42.059 -0.348 0.000 0.896 347 L HN 2.137 nan 8.230 nan 0.000 0.434 348 G N -0.725 108.059 108.800 -0.027 0.000 2.159 348 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 348 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 348 G C 0.015 174.893 174.900 -0.036 0.000 0.977 348 G CA 0.092 45.189 45.100 -0.006 0.000 0.652 348 G HN 0.179 nan 8.290 nan 0.000 0.531 349 V N -0.467 119.415 119.914 -0.053 0.000 3.087 349 V HA 0.929 5.049 4.120 0.000 0.000 0.306 349 V C -0.251 175.790 176.094 -0.088 0.000 1.187 349 V CA 0.064 62.315 62.300 -0.081 0.000 0.999 349 V CB 2.113 33.894 31.823 -0.071 0.000 1.049 349 V HN 1.722 nan 8.190 nan 0.000 0.431 350 A N 4.534 127.279 122.820 -0.127 0.000 2.606 350 A HA 0.990 5.310 4.320 0.000 0.000 0.293 350 A C -3.212 174.213 177.584 -0.265 0.000 1.082 350 A CA -1.457 50.463 52.037 -0.195 0.000 0.685 350 A CB 2.280 21.234 19.000 -0.075 0.000 1.284 350 A HN 0.538 nan 8.150 nan 0.000 0.408 351 P HA 0.379 nan 4.420 nan 0.000 0.271 351 P C -0.725 176.432 177.300 -0.238 0.000 1.216 351 P CA 0.184 63.041 63.100 -0.405 0.000 0.776 351 P CB 0.300 31.604 31.700 -0.659 0.000 0.881 352 I N 5.569 126.031 120.570 -0.179 0.000 2.308 352 I HA 0.119 4.289 4.170 0.000 0.000 0.293 352 I C -1.071 174.984 176.117 -0.103 0.000 1.078 352 I CA -2.039 59.192 61.300 -0.116 0.000 1.292 352 I CB 0.944 38.888 38.000 -0.094 0.000 1.423 352 I HN 0.268 nan 8.210 nan 0.000 0.493 353 P HA -0.294 nan 4.420 nan 0.000 0.218 353 P C 1.410 178.688 177.300 -0.037 0.000 1.165 353 P CA 1.478 64.553 63.100 -0.041 0.000 0.922 353 P CB 0.182 31.878 31.700 -0.007 0.000 0.794 354 E N -0.183 119.997 120.200 -0.033 0.000 2.048 354 E HA -0.216 4.134 4.350 0.000 0.000 0.202 354 E C 2.132 178.710 176.600 -0.037 0.000 1.021 354 E CA 1.608 57.991 56.400 -0.028 0.000 0.825 354 E CB -0.663 29.021 29.700 -0.026 0.000 0.756 354 E HN 0.125 nan 8.360 nan 0.000 0.454 355 L N 0.723 121.915 121.223 -0.052 0.000 1.990 355 L HA -0.249 4.091 4.340 0.000 0.000 0.213 355 L C 2.894 179.719 176.870 -0.076 0.000 1.072 355 L CA 1.156 55.958 54.840 -0.064 0.000 0.755 355 L CB -0.601 41.410 42.059 -0.080 0.000 0.889 355 L HN 0.312 nan 8.230 nan 0.000 0.432 356 L N -0.280 120.887 121.223 -0.094 0.000 2.043 356 L HA -0.288 4.052 4.340 0.000 0.000 0.212 356 L C 2.381 179.220 176.870 -0.052 0.000 1.075 356 L CA 1.536 56.316 54.840 -0.100 0.000 0.752 356 L CB -0.450 41.537 42.059 -0.121 0.000 0.891 356 L HN 0.401 nan 8.230 nan 0.000 0.432 357 D N -0.503 119.879 120.400 -0.029 0.000 2.144 357 D HA -0.210 4.430 4.640 0.000 0.000 0.199 357 D C 1.967 178.261 176.300 -0.010 0.000 0.984 357 D CA 1.131 55.126 54.000 -0.008 0.000 0.834 357 D CB -0.017 40.782 40.800 -0.001 0.000 0.955 357 D HN 0.473 nan 8.370 nan 0.000 0.465 358 E N 0.249 120.437 120.200 -0.020 0.000 2.049 358 E HA -0.158 4.192 4.350 0.000 0.000 0.198 358 E C 2.180 178.771 176.600 -0.015 0.000 1.007 358 E CA 1.424 57.815 56.400 -0.016 0.000 0.809 358 E CB 0.087 29.775 29.700 -0.021 0.000 0.749 358 E HN 0.235 nan 8.360 nan 0.000 0.450 359 V N -1.055 118.842 119.914 -0.028 0.000 3.623 359 V HA 0.066 4.186 4.120 0.000 0.000 0.271 359 V C 0.745 176.828 176.094 -0.018 0.000 1.248 359 V CA 0.130 62.413 62.300 -0.029 0.000 1.156 359 V CB -0.108 31.681 31.823 -0.057 0.000 0.870 359 V HN -0.060 nan 8.190 nan 0.000 0.453 360 T N 1.524 116.073 114.554 -0.008 0.000 2.901 360 T HA 0.275 4.625 4.350 0.000 0.000 0.301 360 T C 1.107 175.816 174.700 0.016 0.000 1.012 360 T CA 0.977 63.082 62.100 0.009 0.000 1.135 360 T CB 1.354 70.236 68.868 0.024 0.000 0.936 360 T HN 0.517 nan 8.240 nan 0.000 0.539 361 T N 1.355 115.922 114.554 0.022 0.000 2.964 361 T HA 0.530 4.880 4.350 0.000 0.000 0.249 361 T C 0.476 175.194 174.700 0.030 0.000 1.000 361 T CA 0.192 62.307 62.100 0.025 0.000 0.992 361 T CB 0.435 69.319 68.868 0.025 0.000 1.087 361 T HN 0.767 nan 8.240 nan 0.000 0.489 362 A N 0.828 123.669 122.820 0.035 0.000 2.602 362 A HA 0.822 5.142 4.320 0.000 0.000 0.290 362 A C -1.564 176.048 177.584 0.047 0.000 1.114 362 A CA -0.716 51.344 52.037 0.038 0.000 0.683 362 A CB 1.740 20.761 19.000 0.035 0.000 1.281 362 A HN 0.054 nan 8.150 nan 0.000 0.416 363 K N 0.352 120.781 120.400 0.049 0.000 2.569 363 K HA 0.584 4.904 4.320 0.000 0.000 0.259 363 K C -2.216 174.422 176.600 0.064 0.000 0.932 363 K CA -0.339 55.986 56.287 0.064 0.000 0.833 363 K CB 2.175 34.718 32.500 0.072 0.000 1.340 363 K HN 0.780 nan 8.250 nan 0.000 0.429 364 V N 3.013 122.968 119.914 0.068 0.000 2.932 364 V HA 0.539 4.659 4.120 0.000 0.000 0.307 364 V C -1.164 174.996 176.094 0.110 0.000 1.147 364 V CA -1.030 61.312 62.300 0.069 0.000 0.951 364 V CB 2.086 33.911 31.823 0.004 0.000 1.031 364 V HN 0.809 nan 8.190 nan 0.000 0.426 365 W N 5.984 127.252 121.300 -0.053 0.000 2.471 365 W HA 0.763 5.423 4.660 0.000 0.000 0.318 365 W C -2.016 174.456 176.519 -0.077 0.000 1.034 365 W CA -0.954 56.353 57.345 -0.064 0.000 1.224 365 W CB 1.592 31.020 29.460 -0.053 0.000 1.335 365 W HN 0.532 nan 8.180 nan 0.000 0.452 366 I N 6.870 126.854 120.570 -0.977 0.000 2.355 366 I HA 0.546 4.716 4.170 0.000 0.000 0.288 366 I C 0.665 176.046 176.117 -1.226 0.000 0.999 366 I CA -0.219 60.597 61.300 -0.807 0.000 1.163 366 I CB 1.292 38.977 38.000 -0.526 0.000 1.316 366 I HN 0.452 nan 8.210 nan 0.000 0.454 367 G N 0.000 108.391 108.800 -0.682 0.000 5.446 367 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 367 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 367 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925