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 3fkq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIKVALLDKD KEYLDRLTGV FNTKYADKLE VYSFTDEKNA IESVKEYRID DATA SEQUENCE VLIAEEDFNI DKSEFKRNCG LAYFTGTPGI ELIKDEIAIC KYQRVDVIFK DATA SEQUENCE QILGVYSDXA ANVATISGEN DKSSVVIFTS PCGGVGTSTV AAACAIAHAN DATA SEQUENCE XGKKVFYLNI EQCGTTDVFF QAEGNATXSD VIYSLKSRKA NLLLKLESCI DATA SEQUENCE KQSQEGVSYF SSTKVALDIL EISYADIDTL IGNIQGXDNY DEIIVDLPFS DATA SEQUENCE LEIEKLKLLS KAWRIIVVND GSQLSNYKFX RAYESVVLLE QNDDINIIRN DATA SEQUENCE XNXIYNKFSN KNSEXLSNIS IKTIGGAPRY EHATVRQIIE ALTKXEFFEE DATA SEQUENCE ILQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.536 176.600 -0.107 0.000 0.988 2 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 3 I N 2.482 122.940 120.570 -0.187 0.000 2.416 3 I HA 0.122 4.293 4.170 0.001 0.000 0.288 3 I C -0.064 175.993 176.117 -0.099 0.000 1.051 3 I CA -0.151 61.001 61.300 -0.247 0.000 1.375 3 I CB 0.511 38.258 38.000 -0.421 0.000 1.407 3 I HN 0.244 nan 8.210 nan 0.000 0.516 4 K N 5.516 125.908 120.400 -0.014 0.000 2.248 4 K HA 0.526 4.847 4.320 0.001 0.000 0.281 4 K C -1.036 175.610 176.600 0.076 0.000 1.054 4 K CA -0.435 55.904 56.287 0.087 0.000 0.903 4 K CB 1.587 34.195 32.500 0.179 0.000 1.077 4 K HN 0.316 nan 8.250 nan 0.000 0.474 5 V N 2.260 122.227 119.914 0.088 0.000 2.495 5 V HA 0.577 4.698 4.120 0.001 0.000 0.298 5 V C -0.432 175.780 176.094 0.197 0.000 1.031 5 V CA -1.036 61.297 62.300 0.056 0.000 0.871 5 V CB 1.626 33.413 31.823 -0.060 0.000 0.988 5 V HN 0.871 nan 8.190 nan 0.000 0.432 6 A N 5.832 128.754 122.820 0.169 0.000 2.317 6 A HA 0.911 5.232 4.320 0.001 0.000 0.327 6 A C -0.854 176.868 177.584 0.231 0.000 1.178 6 A CA -0.525 51.691 52.037 0.299 0.000 0.817 6 A CB 0.747 19.862 19.000 0.192 0.000 1.189 6 A HN 0.809 nan 8.150 nan 0.000 0.489 7 L N 2.612 124.043 121.223 0.345 0.000 2.333 7 L HA 0.535 4.875 4.340 0.001 0.000 0.280 7 L C -1.016 176.063 176.870 0.348 0.000 1.004 7 L CA -0.800 54.245 54.840 0.342 0.000 0.820 7 L CB 1.708 43.997 42.059 0.384 0.000 1.247 7 L HN 0.606 nan 8.230 nan 0.000 0.416 8 L N 3.789 125.163 121.223 0.252 0.000 2.342 8 L HA 0.671 5.011 4.340 0.001 0.000 0.276 8 L C -1.127 175.868 176.870 0.209 0.000 0.997 8 L CA 0.347 55.248 54.840 0.102 0.000 0.838 8 L CB 1.158 43.070 42.059 -0.244 0.000 1.224 8 L HN 0.546 nan 8.230 nan 0.000 0.416 9 D N 2.415 122.996 120.400 0.302 0.000 2.623 9 D HA 0.245 4.885 4.640 0.001 0.000 0.241 9 D C -0.144 176.377 176.300 0.369 0.000 1.241 9 D CA -0.351 53.904 54.000 0.425 0.000 0.788 9 D CB 2.387 43.378 40.800 0.319 0.000 1.413 9 D HN 0.305 nan 8.370 nan 0.000 0.429 10 K N -0.003 120.596 120.400 0.333 0.000 2.361 10 K HA 0.066 4.387 4.320 0.001 0.000 0.196 10 K C -0.007 176.684 176.600 0.151 0.000 1.039 10 K CA 0.184 56.601 56.287 0.216 0.000 1.001 10 K CB 0.121 32.711 32.500 0.149 0.000 0.795 10 K HN 0.179 nan 8.250 nan 0.000 0.495 11 D N 0.652 121.141 120.400 0.149 0.000 2.435 11 D HA 0.071 4.712 4.640 0.001 0.000 0.230 11 D C 0.972 177.360 176.300 0.146 0.000 1.215 11 D CA 0.099 54.177 54.000 0.131 0.000 0.947 11 D CB 0.769 41.638 40.800 0.116 0.000 1.048 11 D HN 0.129 nan 8.370 nan 0.000 0.512 12 K N 2.629 123.095 120.400 0.110 0.000 2.057 12 K HA -0.189 4.132 4.320 0.001 0.000 0.207 12 K C 2.033 178.669 176.600 0.060 0.000 1.049 12 K CA 2.048 58.383 56.287 0.081 0.000 0.931 12 K CB -1.301 31.236 32.500 0.062 0.000 0.714 12 K HN 0.562 nan 8.250 nan 0.000 0.440 13 E N -0.276 119.966 120.200 0.069 0.000 2.070 13 E HA -0.239 4.111 4.350 0.001 0.000 0.197 13 E C 1.987 178.615 176.600 0.047 0.000 1.004 13 E CA 1.694 58.127 56.400 0.053 0.000 0.805 13 E CB -1.029 28.713 29.700 0.070 0.000 0.744 13 E HN 0.810 nan 8.360 nan 0.000 0.451 14 Y N 0.599 120.882 120.300 -0.028 0.000 2.163 14 Y HA -0.041 4.510 4.550 0.001 0.000 0.288 14 Y C 2.353 178.182 175.900 -0.117 0.000 1.136 14 Y CA 1.858 59.906 58.100 -0.088 0.000 1.147 14 Y CB -0.231 38.153 38.460 -0.127 0.000 0.987 14 Y HN 0.194 nan 8.280 nan 0.000 0.509 15 L N -0.238 120.970 121.223 -0.026 0.000 2.012 15 L HA -0.274 4.067 4.340 0.001 0.000 0.210 15 L C 2.110 178.901 176.870 -0.132 0.000 1.073 15 L CA 1.734 56.536 54.840 -0.062 0.000 0.748 15 L CB -0.657 41.433 42.059 0.052 0.000 0.891 15 L HN 0.180 nan 8.230 nan 0.000 0.431 16 D N -0.787 119.555 120.400 -0.096 0.000 2.117 16 D HA -0.169 4.471 4.640 0.001 0.000 0.197 16 D C 2.342 178.547 176.300 -0.158 0.000 0.987 16 D CA 0.917 54.857 54.000 -0.101 0.000 0.829 16 D CB -0.213 40.550 40.800 -0.061 0.000 0.961 16 D HN -0.010 nan 8.370 nan 0.000 0.460 17 R N 0.124 120.495 120.500 -0.214 0.000 2.083 17 R HA -0.024 4.317 4.340 0.001 0.000 0.237 17 R C 2.506 178.579 176.300 -0.378 0.000 1.137 17 R CA 0.768 56.709 56.100 -0.265 0.000 0.951 17 R CB -1.058 29.079 30.300 -0.272 0.000 0.851 17 R HN 0.321 nan 8.270 nan 0.000 0.434 18 L N 0.243 121.153 121.223 -0.522 0.000 2.023 18 L HA -0.071 4.270 4.340 0.001 0.000 0.205 18 L C 2.981 179.587 176.870 -0.440 0.000 1.073 18 L CA 2.165 56.614 54.840 -0.652 0.000 0.745 18 L CB -0.983 40.703 42.059 -0.622 0.000 0.900 18 L HN 0.553 nan 8.230 nan 0.000 0.435 19 T N -2.933 111.515 114.554 -0.178 0.000 2.833 19 T HA -0.125 4.226 4.350 0.001 0.000 0.269 19 T C 1.866 176.529 174.700 -0.062 0.000 1.054 19 T CA 1.130 63.208 62.100 -0.036 0.000 1.135 19 T CB -0.851 67.992 68.868 -0.042 0.000 0.869 19 T HN 0.394 nan 8.240 nan 0.000 0.466 20 G N 0.922 109.652 108.800 -0.117 0.000 2.402 20 G HA2 -0.090 3.870 3.960 0.001 0.000 0.216 20 G HA3 -0.090 3.870 3.960 0.001 0.000 0.216 20 G C 1.628 176.479 174.900 -0.082 0.000 1.162 20 G CA 0.907 45.951 45.100 -0.094 0.000 0.777 20 G HN 0.498 nan 8.290 nan 0.000 0.539 21 V N 0.377 120.201 119.914 -0.150 0.000 2.323 21 V HA -0.029 4.092 4.120 0.001 0.000 0.244 21 V C 2.502 178.641 176.094 0.077 0.000 1.041 21 V CA 1.195 63.433 62.300 -0.103 0.000 1.025 21 V CB -0.645 31.042 31.823 -0.228 0.000 0.656 21 V HN 0.230 nan 8.190 nan 0.000 0.451 22 F N 1.170 121.133 119.950 0.022 0.000 2.102 22 F HA -0.098 4.430 4.527 0.001 0.000 0.298 22 F C 2.221 178.036 175.800 0.025 0.000 1.105 22 F CA 1.143 59.165 58.000 0.036 0.000 1.239 22 F CB -1.031 37.933 39.000 -0.060 0.000 0.991 22 F HN 0.233 nan 8.300 nan 0.000 0.474 23 N N -0.407 118.384 118.700 0.153 0.000 2.521 23 N HA -0.049 4.692 4.740 0.001 0.000 0.188 23 N C 1.529 177.046 175.510 0.012 0.000 1.146 23 N CA 1.237 54.308 53.050 0.035 0.000 0.893 23 N CB -0.282 38.180 38.487 -0.041 0.000 0.975 23 N HN 0.442 nan 8.380 nan 0.000 0.451 24 T N -2.362 112.209 114.554 0.028 0.000 3.391 24 T HA 0.118 4.469 4.350 0.001 0.000 0.233 24 T C 1.759 176.439 174.700 -0.033 0.000 0.960 24 T CA 0.018 62.110 62.100 -0.013 0.000 1.342 24 T CB 0.129 68.980 68.868 -0.030 0.000 1.124 24 T HN -0.126 nan 8.240 nan 0.000 0.396 25 K N 0.128 120.507 120.400 -0.036 0.000 2.211 25 K HA -0.009 4.312 4.320 0.001 0.000 0.203 25 K C 0.439 176.791 176.600 -0.413 0.000 1.050 25 K CA 1.061 57.222 56.287 -0.211 0.000 0.945 25 K CB -0.072 32.285 32.500 -0.239 0.000 0.732 25 K HN 0.541 nan 8.250 nan 0.000 0.451 26 Y N -1.213 119.038 120.300 -0.082 0.000 2.706 26 Y HA 0.340 4.891 4.550 0.001 0.000 0.255 26 Y C 1.150 176.988 175.900 -0.102 0.000 1.163 26 Y CA -0.233 57.773 58.100 -0.156 0.000 1.174 26 Y CB 0.666 39.001 38.460 -0.209 0.000 1.200 26 Y HN 0.043 nan 8.280 nan 0.000 0.544 27 A N 0.305 123.138 122.820 0.022 0.000 2.067 27 A HA -0.174 4.147 4.320 0.001 0.000 0.219 27 A C 2.020 179.592 177.584 -0.021 0.000 1.158 27 A CA 1.826 53.861 52.037 -0.004 0.000 0.661 27 A CB -0.333 18.652 19.000 -0.024 0.000 0.801 27 A HN 0.540 nan 8.150 nan 0.000 0.452 28 D N 0.011 120.391 120.400 -0.033 0.000 2.219 28 D HA -0.150 4.490 4.640 0.001 0.000 0.205 28 D C 1.478 177.774 176.300 -0.007 0.000 0.970 28 D CA 1.437 55.419 54.000 -0.029 0.000 0.851 28 D CB -0.229 40.544 40.800 -0.045 0.000 0.943 28 D HN 0.520 nan 8.370 nan 0.000 0.488 29 K N -0.730 119.679 120.400 0.016 0.000 2.350 29 K HA 0.318 4.639 4.320 0.001 0.000 0.196 29 K C 0.731 177.353 176.600 0.036 0.000 1.084 29 K CA 0.065 56.389 56.287 0.061 0.000 0.967 29 K CB 1.232 33.840 32.500 0.180 0.000 0.950 29 K HN 0.062 nan 8.250 nan 0.000 0.512 30 L N 0.501 121.734 121.223 0.017 0.000 2.301 30 L HA 0.445 4.786 4.340 0.001 0.000 0.264 30 L C -0.933 175.896 176.870 -0.068 0.000 1.016 30 L CA -0.884 53.925 54.840 -0.052 0.000 0.821 30 L CB 2.124 44.104 42.059 -0.132 0.000 1.346 30 L HN -0.021 nan 8.230 nan 0.000 0.429 31 E N 0.936 121.075 120.200 -0.102 0.000 2.343 31 E HA 0.454 4.804 4.350 0.001 0.000 0.260 31 E C -1.987 174.452 176.600 -0.268 0.000 0.908 31 E CA -0.407 55.891 56.400 -0.169 0.000 0.814 31 E CB 1.965 31.607 29.700 -0.096 0.000 1.302 31 E HN 0.293 nan 8.360 nan 0.000 0.408 32 V N 4.991 124.694 119.914 -0.353 0.000 2.417 32 V HA 0.438 4.558 4.120 0.001 0.000 0.291 32 V C -0.965 174.860 176.094 -0.449 0.000 1.024 32 V CA -0.612 61.544 62.300 -0.240 0.000 0.861 32 V CB 0.765 32.594 31.823 0.010 0.000 0.985 32 V HN 0.545 nan 8.190 nan 0.000 0.436 33 Y N 2.045 122.383 120.300 0.064 0.000 2.409 33 Y HA 0.686 5.236 4.550 0.001 0.000 0.339 33 Y C 0.587 176.437 175.900 -0.083 0.000 1.033 33 Y CA -0.643 57.447 58.100 -0.018 0.000 1.094 33 Y CB 2.236 40.790 38.460 0.156 0.000 1.210 33 Y HN 0.683 nan 8.280 nan 0.000 0.456 34 S N 1.704 117.263 115.700 -0.235 0.000 2.566 34 S HA 0.884 5.355 4.470 0.001 0.000 0.298 34 S C -1.402 172.837 174.600 -0.601 0.000 1.083 34 S CA -0.754 57.331 58.200 -0.192 0.000 0.978 34 S CB 1.410 64.576 63.200 -0.055 0.000 1.073 34 S HN 0.410 nan 8.310 nan 0.000 0.491 35 F N 0.023 120.037 119.950 0.106 0.000 2.591 35 F HA 0.503 5.030 4.527 0.001 0.000 0.309 35 F C 1.220 177.065 175.800 0.076 0.000 1.098 35 F CA -0.751 57.293 58.000 0.073 0.000 0.937 35 F CB 2.566 41.581 39.000 0.024 0.000 1.250 35 F HN 0.812 nan 8.300 nan 0.000 0.447 36 T N -3.519 111.190 114.554 0.257 0.000 3.001 36 T HA 0.151 4.501 4.350 0.001 0.000 0.251 36 T C -0.160 174.686 174.700 0.244 0.000 1.040 36 T CA 0.108 62.349 62.100 0.235 0.000 0.985 36 T CB -0.099 68.880 68.868 0.185 0.000 1.011 36 T HN 0.447 nan 8.240 nan 0.000 0.509 37 D N 0.744 121.271 120.400 0.211 0.000 2.217 37 D HA 0.276 4.916 4.640 0.001 0.000 0.243 37 D C 1.019 177.351 176.300 0.053 0.000 1.054 37 D CA -0.606 53.489 54.000 0.159 0.000 0.838 37 D CB 1.845 42.727 40.800 0.136 0.000 1.162 37 D HN 0.155 nan 8.370 nan 0.000 0.472 38 E N 2.477 122.707 120.200 0.050 0.000 2.051 38 E HA -0.210 4.140 4.350 0.001 0.000 0.192 38 E C 1.128 177.675 176.600 -0.087 0.000 0.991 38 E CA 0.959 57.316 56.400 -0.072 0.000 0.799 38 E CB 0.295 30.041 29.700 0.076 0.000 0.748 38 E HN 0.314 nan 8.360 nan 0.000 0.449 39 K N 0.669 121.052 120.400 -0.029 0.000 2.057 39 K HA -0.128 4.193 4.320 0.001 0.000 0.207 39 K C 1.815 178.342 176.600 -0.120 0.000 1.049 39 K CA 1.484 57.739 56.287 -0.052 0.000 0.931 39 K CB -0.709 31.784 32.500 -0.012 0.000 0.714 39 K HN 0.245 nan 8.250 nan 0.000 0.440 40 N N 0.928 119.563 118.700 -0.108 0.000 2.166 40 N HA -0.149 4.591 4.740 0.001 0.000 0.186 40 N C 1.855 177.028 175.510 -0.562 0.000 1.019 40 N CA 1.190 54.141 53.050 -0.164 0.000 0.856 40 N CB -0.138 38.392 38.487 0.072 0.000 0.993 40 N HN 0.208 nan 8.380 nan 0.000 0.426 41 A N 1.288 123.674 122.820 -0.724 0.000 1.877 41 A HA -0.109 4.211 4.320 0.001 0.000 0.216 41 A C 2.061 179.238 177.584 -0.679 0.000 1.186 41 A CA 0.992 52.333 52.037 -1.160 0.000 0.620 41 A CB -0.466 18.130 19.000 -0.674 0.000 0.822 41 A HN 0.131 nan 8.150 nan 0.000 0.443 42 I N 0.822 121.176 120.570 -0.360 0.000 2.142 42 I HA -0.250 3.920 4.170 0.001 0.000 0.240 42 I C 2.647 178.643 176.117 -0.202 0.000 1.078 42 I CA 2.050 63.248 61.300 -0.170 0.000 1.343 42 I CB -1.485 36.490 38.000 -0.042 0.000 1.046 42 I HN 0.728 nan 8.210 nan 0.000 0.405 43 E N 0.532 120.594 120.200 -0.230 0.000 2.204 43 E HA -0.140 4.211 4.350 0.001 0.000 0.194 43 E C 2.040 178.438 176.600 -0.337 0.000 0.989 43 E CA 1.376 57.646 56.400 -0.216 0.000 0.824 43 E CB -0.312 29.290 29.700 -0.163 0.000 0.756 43 E HN 0.234 nan 8.360 nan 0.000 0.477 44 S N 0.604 115.995 115.700 -0.515 0.000 2.419 44 S HA -0.088 4.382 4.470 0.001 0.000 0.233 44 S C 1.997 176.252 174.600 -0.576 0.000 1.016 44 S CA 0.960 58.694 58.200 -0.776 0.000 0.974 44 S CB -0.085 62.582 63.200 -0.889 0.000 0.786 44 S HN 0.181 nan 8.310 nan 0.000 0.492 45 V N 1.981 121.647 119.914 -0.412 0.000 2.295 45 V HA -0.230 3.890 4.120 0.001 0.000 0.246 45 V C 2.486 178.460 176.094 -0.200 0.000 1.049 45 V CA 1.869 63.983 62.300 -0.311 0.000 1.024 45 V CB -0.794 30.789 31.823 -0.400 0.000 0.648 45 V HN 0.441 nan 8.190 nan 0.000 0.447 46 K N -0.431 119.869 120.400 -0.167 0.000 2.002 46 K HA -0.204 4.117 4.320 0.001 0.000 0.209 46 K C 2.071 178.614 176.600 -0.094 0.000 1.048 46 K CA 1.567 57.796 56.287 -0.096 0.000 0.930 46 K CB -0.642 31.814 32.500 -0.072 0.000 0.714 46 K HN 0.785 nan 8.250 nan 0.000 0.438 47 E N -0.478 119.625 120.200 -0.161 0.000 2.031 47 E HA -0.179 4.172 4.350 0.001 0.000 0.193 47 E C 1.784 178.405 176.600 0.034 0.000 0.994 47 E CA 1.539 57.872 56.400 -0.111 0.000 0.800 47 E CB -0.124 29.441 29.700 -0.226 0.000 0.752 47 E HN 0.576 nan 8.360 nan 0.000 0.447 48 Y N -0.749 119.471 120.300 -0.133 0.000 2.546 48 Y HA 0.210 4.760 4.550 0.001 0.000 0.287 48 Y C 1.188 177.030 175.900 -0.096 0.000 1.158 48 Y CA 0.870 58.870 58.100 -0.166 0.000 1.307 48 Y CB -0.703 37.539 38.460 -0.364 0.000 1.036 48 Y HN 0.157 nan 8.280 nan 0.000 0.532 49 R N 0.466 120.997 120.500 0.052 0.000 3.261 49 R HA -0.188 4.153 4.340 0.001 0.000 0.257 49 R C -0.203 176.118 176.300 0.035 0.000 1.014 49 R CA 0.848 56.965 56.100 0.029 0.000 0.681 49 R CB -3.345 26.982 30.300 0.044 0.000 1.155 49 R HN 0.446 nan 8.270 nan 0.000 0.424 50 I N 1.208 121.773 120.570 -0.009 0.000 2.575 50 I HA 0.156 4.327 4.170 0.001 0.000 0.285 50 I C 0.897 176.984 176.117 -0.050 0.000 1.085 50 I CA -0.097 61.199 61.300 -0.007 0.000 1.403 50 I CB 1.405 39.377 38.000 -0.046 0.000 1.409 50 I HN 0.500 nan 8.210 nan 0.000 0.557 51 D N 4.287 124.693 120.400 0.009 0.000 2.338 51 D HA 0.105 4.746 4.640 0.001 0.000 0.208 51 D C -0.085 176.226 176.300 0.019 0.000 0.997 51 D CA 1.009 55.048 54.000 0.064 0.000 0.880 51 D CB 0.963 41.903 40.800 0.234 0.000 0.980 51 D HN 0.169 nan 8.370 nan 0.000 0.509 52 V N 2.139 122.031 119.914 -0.037 0.000 2.569 52 V HA 0.229 4.350 4.120 0.001 0.000 0.301 52 V C -0.853 175.154 176.094 -0.145 0.000 1.044 52 V CA -0.912 61.336 62.300 -0.086 0.000 0.874 52 V CB 2.608 34.398 31.823 -0.055 0.000 1.002 52 V HN -0.047 nan 8.190 nan 0.000 0.424 53 L N 6.951 128.032 121.223 -0.237 0.000 2.275 53 L HA 0.676 5.017 4.340 0.001 0.000 0.288 53 L C -0.563 176.184 176.870 -0.205 0.000 1.046 53 L CA 0.276 54.979 54.840 -0.229 0.000 0.805 53 L CB 0.939 42.777 42.059 -0.368 0.000 1.193 53 L HN 0.570 nan 8.230 nan 0.000 0.426 54 I N 5.743 126.205 120.570 -0.179 0.000 2.382 54 I HA 0.638 4.809 4.170 0.001 0.000 0.286 54 I C -0.027 176.003 176.117 -0.145 0.000 1.002 54 I CA -0.547 60.562 61.300 -0.318 0.000 1.135 54 I CB 1.487 39.121 38.000 -0.610 0.000 1.288 54 I HN 0.751 nan 8.210 nan 0.000 0.448 55 A N 5.292 128.037 122.820 -0.124 0.000 2.325 55 A HA 0.487 4.807 4.320 0.001 0.000 0.333 55 A C -0.156 177.700 177.584 0.453 0.000 1.155 55 A CA -0.573 51.540 52.037 0.127 0.000 0.814 55 A CB 1.233 20.270 19.000 0.061 0.000 1.206 55 A HN 0.681 nan 8.150 nan 0.000 0.482 56 E N 1.182 121.767 120.200 0.641 0.000 2.414 56 E HA -0.052 4.299 4.350 0.001 0.000 0.263 56 E C 1.111 178.042 176.600 0.551 0.000 1.000 56 E CA 0.455 57.220 56.400 0.609 0.000 0.914 56 E CB 0.622 30.631 29.700 0.515 0.000 0.948 56 E HN 0.797 nan 8.360 nan 0.000 0.444 57 E N 3.623 124.030 120.200 0.344 0.000 2.233 57 E HA -0.273 4.077 4.350 0.001 0.000 0.199 57 E C 0.430 177.015 176.600 -0.024 0.000 1.004 57 E CA 1.582 58.042 56.400 0.101 0.000 0.819 57 E CB 0.039 29.764 29.700 0.041 0.000 0.738 57 E HN 0.412 nan 8.360 nan 0.000 0.478 58 D N 0.288 120.689 120.400 0.000 0.000 2.264 58 D HA -0.016 4.624 4.640 0.001 0.000 0.208 58 D C 0.080 176.301 176.300 -0.131 0.000 0.966 58 D CA 0.492 54.423 54.000 -0.114 0.000 0.864 58 D CB -0.278 40.407 40.800 -0.191 0.000 0.933 58 D HN 0.118 nan 8.370 nan 0.000 0.499 59 F N 1.492 121.493 119.950 0.085 0.000 2.506 59 F HA 0.089 4.616 4.527 0.001 0.000 0.351 59 F C 1.290 177.151 175.800 0.102 0.000 1.136 59 F CA -0.025 58.049 58.000 0.124 0.000 1.298 59 F CB 0.376 39.501 39.000 0.209 0.000 1.145 59 F HN -0.259 nan 8.300 nan 0.000 0.593 60 N N 4.326 123.196 118.700 0.282 0.000 2.707 60 N HA 0.214 4.955 4.740 0.001 0.000 0.235 60 N C -0.957 174.683 175.510 0.216 0.000 1.028 60 N CA -0.291 52.870 53.050 0.184 0.000 0.906 60 N CB 1.042 39.578 38.487 0.081 0.000 1.131 60 N HN 0.232 nan 8.380 nan 0.000 0.509 61 I N 1.133 121.877 120.570 0.289 0.000 2.371 61 I HA 0.086 4.257 4.170 0.001 0.000 0.290 61 I C 0.705 176.838 176.117 0.027 0.000 1.028 61 I CA -0.342 61.053 61.300 0.158 0.000 1.345 61 I CB 0.778 38.872 38.000 0.157 0.000 1.407 61 I HN 0.241 nan 8.210 nan 0.000 0.501 62 D N 7.207 127.567 120.400 -0.067 0.000 2.411 62 D HA 0.065 4.706 4.640 0.001 0.000 0.225 62 D C 1.256 177.306 176.300 -0.416 0.000 1.156 62 D CA -0.287 53.614 54.000 -0.164 0.000 0.874 62 D CB 0.887 41.623 40.800 -0.107 0.000 1.034 62 D HN 0.520 nan 8.370 nan 0.000 0.502 63 K N 1.345 121.397 120.400 -0.579 0.000 2.515 63 K HA -0.109 4.212 4.320 0.001 0.000 0.196 63 K C 1.208 177.321 176.600 -0.813 0.000 1.038 63 K CA 0.670 56.231 56.287 -1.210 0.000 0.967 63 K CB -0.072 31.970 32.500 -0.765 0.000 0.780 63 K HN 0.224 nan 8.250 nan 0.000 0.483 64 S N 1.149 116.601 115.700 -0.414 0.000 2.447 64 S HA -0.087 4.384 4.470 0.001 0.000 0.233 64 S C 1.466 175.956 174.600 -0.183 0.000 1.006 64 S CA 0.661 58.722 58.200 -0.231 0.000 0.957 64 S CB -0.084 63.030 63.200 -0.145 0.000 0.773 64 S HN 0.480 nan 8.310 nan 0.000 0.507 65 E N 0.240 120.303 120.200 -0.227 0.000 2.427 65 E HA 0.038 4.388 4.350 0.001 0.000 0.196 65 E C 0.968 177.593 176.600 0.041 0.000 1.028 65 E CA 0.349 56.693 56.400 -0.093 0.000 0.864 65 E CB -0.219 29.436 29.700 -0.075 0.000 0.813 65 E HN 0.520 nan 8.360 nan 0.000 0.514 66 F N 1.370 121.278 119.950 -0.070 0.000 2.171 66 F HA -0.068 4.459 4.527 0.001 0.000 0.300 66 F C 1.084 176.842 175.800 -0.070 0.000 1.090 66 F CA 0.775 58.727 58.000 -0.081 0.000 1.293 66 F CB -0.529 38.426 39.000 -0.075 0.000 1.013 66 F HN -0.123 nan 8.300 nan 0.000 0.486 67 K N 0.216 120.691 120.400 0.125 0.000 3.035 67 K HA -0.260 4.060 4.320 0.001 0.000 0.262 67 K C 0.248 176.881 176.600 0.055 0.000 1.024 67 K CA 0.667 56.986 56.287 0.054 0.000 0.748 67 K CB -1.117 31.396 32.500 0.022 0.000 1.247 67 K HN 0.398 nan 8.250 nan 0.000 0.482 68 R N 0.198 120.752 120.500 0.089 0.000 2.687 68 R HA 0.125 4.465 4.340 0.001 0.000 0.265 68 R C -1.540 174.806 176.300 0.077 0.000 1.048 68 R CA -0.825 55.310 56.100 0.058 0.000 0.884 68 R CB 0.962 31.278 30.300 0.028 0.000 1.258 68 R HN 0.012 nan 8.270 nan 0.000 0.469 69 N N 1.890 120.611 118.700 0.035 0.000 2.412 69 N HA 0.075 4.816 4.740 0.001 0.000 0.279 69 N C -0.960 174.558 175.510 0.013 0.000 1.287 69 N CA 0.483 53.546 53.050 0.020 0.000 0.948 69 N CB 0.274 38.752 38.487 -0.014 0.000 1.255 69 N HN 0.408 nan 8.380 nan 0.000 0.485 70 C N 1.969 121.299 119.300 0.049 0.000 2.752 70 C HA 0.603 5.064 4.460 0.001 0.000 0.360 70 C C 0.683 175.700 174.990 0.044 0.000 1.081 70 C CA -0.683 58.318 59.018 -0.029 0.000 1.272 70 C CB 0.424 28.014 27.740 -0.249 0.000 1.754 70 C HN 0.711 nan 8.230 nan 0.000 0.483 71 G N 3.708 112.498 108.800 -0.016 0.000 2.503 71 G HA2 0.535 4.496 3.960 0.001 0.000 0.257 71 G HA3 0.535 4.496 3.960 0.001 0.000 0.257 71 G C -1.130 173.772 174.900 0.003 0.000 1.214 71 G CA -0.219 44.884 45.100 0.005 0.000 0.839 71 G HN 0.974 nan 8.290 nan 0.000 0.559 72 L N 1.132 122.367 121.223 0.019 0.000 2.386 72 L HA 0.865 5.205 4.340 0.001 0.000 0.271 72 L C -0.045 176.713 176.870 -0.187 0.000 0.993 72 L CA -0.626 54.180 54.840 -0.057 0.000 0.819 72 L CB 1.699 43.773 42.059 0.024 0.000 1.294 72 L HN 0.872 nan 8.230 nan 0.000 0.414 73 A N 3.266 125.889 122.820 -0.329 0.000 2.566 73 A HA 0.800 5.121 4.320 0.001 0.000 0.292 73 A C -2.067 175.192 177.584 -0.542 0.000 1.112 73 A CA -0.429 51.405 52.037 -0.338 0.000 0.707 73 A CB 1.155 20.011 19.000 -0.240 0.000 1.302 73 A HN 0.561 nan 8.150 nan 0.000 0.409 74 Y N -0.295 119.956 120.300 -0.082 0.000 2.393 74 Y HA 0.610 5.160 4.550 0.001 0.000 0.341 74 Y C -0.487 175.392 175.900 -0.035 0.000 0.988 74 Y CA -0.585 57.496 58.100 -0.033 0.000 1.078 74 Y CB 1.503 39.992 38.460 0.049 0.000 1.203 74 Y HN 0.545 nan 8.280 nan 0.000 0.453 75 F N 1.428 121.518 119.950 0.234 0.000 2.443 75 F HA 0.455 4.982 4.527 0.001 0.000 0.353 75 F C 0.721 176.580 175.800 0.098 0.000 1.101 75 F CA -0.083 57.992 58.000 0.125 0.000 1.226 75 F CB 1.273 40.322 39.000 0.082 0.000 1.140 75 F HN 0.326 nan 8.300 nan 0.000 0.557 76 T N 0.902 115.616 114.554 0.267 0.000 2.883 76 T HA 0.557 4.907 4.350 0.001 0.000 0.301 76 T C 0.579 175.345 174.700 0.110 0.000 1.158 76 T CA -0.189 62.002 62.100 0.152 0.000 1.007 76 T CB 1.471 70.417 68.868 0.129 0.000 1.186 76 T HN 0.649 nan 8.240 nan 0.000 0.499 77 G N 1.089 109.956 108.800 0.112 0.000 3.088 77 G HA2 0.252 4.213 3.960 0.001 0.000 0.217 77 G HA3 0.252 4.213 3.960 0.001 0.000 0.217 77 G C 0.244 175.214 174.900 0.116 0.000 1.159 77 G CA -0.031 45.163 45.100 0.158 0.000 0.760 77 G HN 0.692 nan 8.290 nan 0.000 0.550 78 T N 3.650 118.257 114.554 0.089 0.000 2.749 78 T HA 0.461 4.812 4.350 0.001 0.000 0.287 78 T C -2.200 172.542 174.700 0.069 0.000 0.970 78 T CA -0.997 61.142 62.100 0.066 0.000 0.980 78 T CB 2.336 71.233 68.868 0.048 0.000 0.924 78 T HN 0.039 nan 8.240 nan 0.000 0.456 79 P HA 0.324 nan 4.420 nan 0.000 0.274 79 P C 0.856 178.185 177.300 0.049 0.000 1.246 79 P CA -0.081 63.056 63.100 0.061 0.000 0.795 79 P CB 0.464 32.196 31.700 0.055 0.000 1.006 80 G N 0.395 109.224 108.800 0.049 0.000 2.168 80 G HA2 -0.237 3.723 3.960 0.001 0.000 0.257 80 G HA3 -0.237 3.723 3.960 0.001 0.000 0.257 80 G C -0.014 174.909 174.900 0.040 0.000 0.997 80 G CA 0.020 45.145 45.100 0.041 0.000 0.708 80 G HN 0.521 nan 8.290 nan 0.000 0.520 81 I N 0.260 120.857 120.570 0.046 0.000 2.382 81 I HA 0.294 4.464 4.170 0.001 0.000 0.285 81 I C 1.149 177.296 176.117 0.051 0.000 1.007 81 I CA -0.633 60.694 61.300 0.045 0.000 1.142 81 I CB 1.421 39.448 38.000 0.045 0.000 1.289 81 I HN 0.159 nan 8.210 nan 0.000 0.453 82 E N 5.347 125.574 120.200 0.045 0.000 2.122 82 E HA 0.171 4.521 4.350 0.001 0.000 0.190 82 E C -0.221 176.410 176.600 0.052 0.000 0.977 82 E CA 0.776 57.204 56.400 0.046 0.000 0.820 82 E CB 0.491 30.214 29.700 0.039 0.000 0.770 82 E HN 0.460 nan 8.360 nan 0.000 0.462 83 L N 1.095 122.349 121.223 0.052 0.000 2.401 83 L HA 0.536 4.876 4.340 0.001 0.000 0.266 83 L C -0.776 176.131 176.870 0.061 0.000 0.991 83 L CA -0.687 54.191 54.840 0.063 0.000 0.818 83 L CB 2.236 44.325 42.059 0.050 0.000 1.321 83 L HN -0.055 nan 8.230 nan 0.000 0.413 84 I N 2.279 122.906 120.570 0.094 0.000 2.499 84 I HA 0.239 4.409 4.170 0.001 0.000 0.288 84 I C -0.304 175.832 176.117 0.031 0.000 1.048 84 I CA -0.807 60.509 61.300 0.027 0.000 1.062 84 I CB 1.912 39.911 38.000 -0.002 0.000 1.238 84 I HN 0.588 nan 8.210 nan 0.000 0.426 85 K N 4.828 125.195 120.400 -0.055 0.000 3.177 85 K HA -0.244 4.076 4.320 0.001 0.000 0.266 85 K C -0.121 176.541 176.600 0.103 0.000 0.937 85 K CA 0.829 57.107 56.287 -0.016 0.000 0.702 85 K CB -1.036 31.385 32.500 -0.131 0.000 1.365 85 K HN 0.786 nan 8.250 nan 0.000 0.466 86 D N -1.531 118.914 120.400 0.075 0.000 3.028 86 D HA -0.159 4.482 4.640 0.001 0.000 0.207 86 D C -0.164 176.187 176.300 0.085 0.000 1.100 86 D CA 1.554 55.594 54.000 0.067 0.000 0.995 86 D CB -0.051 40.776 40.800 0.043 0.000 1.108 86 D HN 0.503 nan 8.370 nan 0.000 0.421 87 E N -0.169 120.118 120.200 0.144 0.000 2.359 87 E HA 0.390 4.741 4.350 0.001 0.000 0.266 87 E C 0.653 177.317 176.600 0.106 0.000 0.920 87 E CA -0.926 55.542 56.400 0.113 0.000 0.788 87 E CB 1.399 31.164 29.700 0.108 0.000 1.279 87 E HN -0.033 nan 8.360 nan 0.000 0.438 88 I N 1.386 121.983 120.570 0.044 0.000 2.752 88 I HA -0.020 4.151 4.170 0.001 0.000 0.289 88 I C 0.534 176.689 176.117 0.064 0.000 1.197 88 I CA 0.263 61.583 61.300 0.034 0.000 1.432 88 I CB -0.376 37.620 38.000 -0.007 0.000 1.359 88 I HN 0.415 nan 8.210 nan 0.000 0.571 89 A N 8.321 131.189 122.820 0.080 0.000 2.290 89 A HA 0.703 5.024 4.320 0.001 0.000 0.310 89 A C -0.186 177.445 177.584 0.079 0.000 1.202 89 A CA -0.502 51.599 52.037 0.106 0.000 0.837 89 A CB 0.459 19.521 19.000 0.103 0.000 1.139 89 A HN 0.634 nan 8.150 nan 0.000 0.509 90 I N 2.443 123.066 120.570 0.088 0.000 2.382 90 I HA 0.183 4.354 4.170 0.001 0.000 0.286 90 I C -0.058 176.196 176.117 0.230 0.000 1.002 90 I CA -0.485 60.885 61.300 0.118 0.000 1.135 90 I CB 1.497 39.509 38.000 0.020 0.000 1.288 90 I HN 0.689 nan 8.210 nan 0.000 0.448 91 C N 7.398 126.804 119.300 0.177 0.000 2.651 91 C HA 0.058 4.519 4.460 0.001 0.000 0.410 91 C C 1.921 176.982 174.990 0.119 0.000 1.372 91 C CA -0.215 58.894 59.018 0.151 0.000 1.707 91 C CB -0.442 27.376 27.740 0.130 0.000 2.501 91 C HN 0.837 nan 8.230 nan 0.000 0.598 92 K N 3.581 123.935 120.400 -0.077 0.000 2.152 92 K HA -0.136 4.185 4.320 0.001 0.000 0.206 92 K C 0.263 176.538 176.600 -0.542 0.000 1.048 92 K CA 1.875 57.842 56.287 -0.534 0.000 0.933 92 K CB -0.040 31.562 32.500 -1.497 0.000 0.721 92 K HN 0.864 nan 8.250 nan 0.000 0.447 93 Y N 1.199 121.550 120.300 0.084 0.000 2.636 93 Y HA 0.095 4.645 4.550 0.001 0.000 0.260 93 Y C 0.911 176.863 175.900 0.086 0.000 1.177 93 Y CA -0.705 57.446 58.100 0.085 0.000 1.209 93 Y CB 0.012 38.493 38.460 0.036 0.000 1.166 93 Y HN 0.078 nan 8.280 nan 0.000 0.531 94 Q N 0.292 120.190 119.800 0.163 0.000 2.316 94 Q HA 0.339 4.680 4.340 0.001 0.000 0.215 94 Q C -0.150 175.924 176.000 0.124 0.000 1.020 94 Q CA -0.885 55.001 55.803 0.139 0.000 0.970 94 Q CB 0.878 29.691 28.738 0.126 0.000 1.187 94 Q HN 0.220 nan 8.270 nan 0.000 0.546 95 R N 0.093 120.660 120.500 0.113 0.000 2.640 95 R HA -0.016 4.324 4.340 0.001 0.000 0.270 95 R C 1.329 177.696 176.300 0.112 0.000 1.024 95 R CA -0.029 56.133 56.100 0.103 0.000 1.085 95 R CB 0.352 30.715 30.300 0.105 0.000 0.963 95 R HN 0.530 nan 8.270 nan 0.000 0.426 96 V N 2.287 122.249 119.914 0.081 0.000 2.392 96 V HA -0.278 3.843 4.120 0.001 0.000 0.249 96 V C 1.766 177.967 176.094 0.177 0.000 1.059 96 V CA 2.278 64.612 62.300 0.057 0.000 1.051 96 V CB -0.532 31.253 31.823 -0.064 0.000 0.658 96 V HN 0.797 nan 8.190 nan 0.000 0.455 97 D N -0.250 120.286 120.400 0.227 0.000 2.149 97 D HA -0.147 4.494 4.640 0.001 0.000 0.198 97 D C 1.971 178.447 176.300 0.293 0.000 0.990 97 D CA 1.270 55.463 54.000 0.321 0.000 0.839 97 D CB 0.003 40.972 40.800 0.282 0.000 0.948 97 D HN 0.263 nan 8.370 nan 0.000 0.460 98 V N 0.383 120.419 119.914 0.203 0.000 2.453 98 V HA -0.165 3.956 4.120 0.001 0.000 0.247 98 V C 2.392 178.579 176.094 0.155 0.000 1.048 98 V CA 1.010 63.405 62.300 0.158 0.000 1.049 98 V CB -0.335 31.565 31.823 0.127 0.000 0.672 98 V HN 0.304 nan 8.190 nan 0.000 0.457 99 I N -0.494 120.196 120.570 0.199 0.000 2.179 99 I HA -0.263 3.907 4.170 0.001 0.000 0.242 99 I C 2.381 178.616 176.117 0.197 0.000 1.088 99 I CA 1.952 63.394 61.300 0.237 0.000 1.357 99 I CB -0.496 37.714 38.000 0.350 0.000 1.051 99 I HN 0.354 nan 8.210 nan 0.000 0.409 100 F N 2.347 122.336 119.950 0.065 0.000 2.063 100 F HA -0.303 4.225 4.527 0.001 0.000 0.298 100 F C 2.432 178.182 175.800 -0.083 0.000 1.109 100 F CA 1.883 59.799 58.000 -0.141 0.000 1.212 100 F CB -0.419 38.408 39.000 -0.289 0.000 0.973 100 F HN -0.125 nan 8.300 nan 0.000 0.480 101 K N -0.275 120.020 120.400 -0.176 0.000 2.147 101 K HA -0.197 4.124 4.320 0.001 0.000 0.205 101 K C 2.117 178.604 176.600 -0.188 0.000 1.049 101 K CA 1.685 57.824 56.287 -0.247 0.000 0.936 101 K CB -0.309 32.177 32.500 -0.023 0.000 0.722 101 K HN 0.509 nan 8.250 nan 0.000 0.446 102 Q N 0.465 120.207 119.800 -0.097 0.000 2.119 102 Q HA -0.081 4.260 4.340 0.001 0.000 0.201 102 Q C 2.135 178.063 176.000 -0.119 0.000 0.972 102 Q CA 1.018 56.778 55.803 -0.071 0.000 0.847 102 Q CB -0.047 28.683 28.738 -0.014 0.000 0.903 102 Q HN 0.356 nan 8.270 nan 0.000 0.433 103 I N 0.673 121.138 120.570 -0.175 0.000 2.226 103 I HA -0.295 3.876 4.170 0.001 0.000 0.245 103 I C 2.153 178.149 176.117 -0.202 0.000 1.100 103 I CA 1.037 62.217 61.300 -0.201 0.000 1.374 103 I CB -0.212 37.630 38.000 -0.263 0.000 1.057 103 I HN 0.221 nan 8.210 nan 0.000 0.413 104 L N 0.325 121.352 121.223 -0.327 0.000 2.046 104 L HA -0.155 4.186 4.340 0.001 0.000 0.208 104 L C 2.710 179.538 176.870 -0.070 0.000 1.077 104 L CA 1.616 56.307 54.840 -0.248 0.000 0.747 104 L CB -1.215 40.608 42.059 -0.394 0.000 0.896 104 L HN 0.322 nan 8.230 nan 0.000 0.432 105 G N -0.319 108.426 108.800 -0.091 0.000 2.446 105 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 105 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 105 G C 1.580 176.463 174.900 -0.029 0.000 1.168 105 G CA 1.037 46.110 45.100 -0.045 0.000 0.771 105 G HN 0.206 nan 8.290 nan 0.000 0.551 106 V N -0.186 119.706 119.914 -0.037 0.000 2.343 106 V HA -0.186 3.935 4.120 0.001 0.000 0.247 106 V C 2.274 178.361 176.094 -0.011 0.000 1.051 106 V CA 1.784 64.063 62.300 -0.035 0.000 1.036 106 V CB -0.704 31.084 31.823 -0.059 0.000 0.654 106 V HN 0.497 nan 8.190 nan 0.000 0.451 107 Y N 0.940 121.177 120.300 -0.105 0.000 2.145 107 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 107 Y C 2.928 178.789 175.900 -0.065 0.000 1.145 107 Y CA 2.007 60.054 58.100 -0.088 0.000 1.148 107 Y CB -0.412 37.987 38.460 -0.103 0.000 0.981 107 Y HN 0.222 nan 8.280 nan 0.000 0.507 108 S N 0.056 115.751 115.700 -0.009 0.000 2.356 108 S HA -0.138 4.332 4.470 0.001 0.000 0.223 108 S C 0.755 175.282 174.600 -0.122 0.000 1.032 108 S CA 1.006 59.165 58.200 -0.070 0.000 1.005 108 S CB -0.786 62.418 63.200 0.007 0.000 0.867 108 S HN 0.511 nan 8.310 nan 0.000 0.449 112 A N 0.870 123.617 122.820 -0.122 0.000 1.969 112 A HA -0.110 4.210 4.320 0.001 0.000 0.218 112 A C 1.652 179.197 177.584 -0.065 0.000 1.169 112 A CA 2.278 54.270 52.037 -0.075 0.000 0.635 112 A CB -0.713 18.251 19.000 -0.060 0.000 0.810 112 A HN 0.639 nan 8.150 nan 0.000 0.445 113 N N 0.034 118.690 118.700 -0.073 0.000 2.309 113 N HA -0.115 4.625 4.740 0.001 0.000 0.182 113 N C 1.081 176.560 175.510 -0.052 0.000 1.018 113 N CA 1.835 54.848 53.050 -0.061 0.000 0.876 113 N CB -0.080 38.370 38.487 -0.062 0.000 0.972 113 N HN 0.433 nan 8.380 nan 0.000 0.434 114 V N -3.285 116.594 119.914 -0.057 0.000 3.176 114 V HA 0.627 4.747 4.120 0.001 0.000 0.332 114 V C 0.548 176.621 176.094 -0.035 0.000 1.414 114 V CA -0.409 61.866 62.300 -0.043 0.000 1.133 114 V CB -0.594 31.203 31.823 -0.043 0.000 1.088 114 V HN 0.232 nan 8.190 nan 0.000 0.473 115 A N 0.598 123.397 122.820 -0.036 0.000 2.555 115 A HA 0.525 4.846 4.320 0.001 0.000 0.233 115 A C 0.392 177.973 177.584 -0.005 0.000 1.060 115 A CA 1.342 53.367 52.037 -0.020 0.000 0.759 115 A CB 0.219 19.206 19.000 -0.021 0.000 0.995 115 A HN 0.742 nan 8.150 nan 0.000 0.506 116 T N 0.910 115.470 114.554 0.010 0.000 2.853 116 T HA 0.483 4.834 4.350 0.001 0.000 0.311 116 T C -0.425 174.301 174.700 0.043 0.000 1.307 116 T CA -0.574 61.539 62.100 0.022 0.000 1.019 116 T CB 0.406 69.285 68.868 0.018 0.000 1.264 116 T HN 0.526 nan 8.240 nan 0.000 0.497 117 I N 3.176 123.782 120.570 0.059 0.000 2.683 117 I HA 0.230 4.401 4.170 0.001 0.000 0.286 117 I C 0.754 176.946 176.117 0.124 0.000 1.175 117 I CA 0.347 61.706 61.300 0.098 0.000 1.429 117 I CB 0.990 39.058 38.000 0.114 0.000 1.371 117 I HN 0.413 nan 8.210 nan 0.000 0.569 118 S N 4.038 119.845 115.700 0.178 0.000 2.509 118 S HA 0.577 5.048 4.470 0.001 0.000 0.297 118 S C 0.721 175.519 174.600 0.329 0.000 1.118 118 S CA -0.440 57.871 58.200 0.185 0.000 1.074 118 S CB 1.613 64.909 63.200 0.160 0.000 1.038 118 S HN 0.782 nan 8.310 nan 0.000 0.498 119 G N 2.346 111.199 108.800 0.088 0.000 3.337 119 G HA2 0.192 4.153 3.960 0.001 0.000 0.246 119 G HA3 0.192 4.153 3.960 0.001 0.000 0.246 119 G C 0.053 174.771 174.900 -0.304 0.000 1.131 119 G CA -0.273 44.654 45.100 -0.288 0.000 0.773 119 G HN 0.645 nan 8.290 nan 0.000 0.544 120 E N 0.452 120.660 120.200 0.014 0.000 2.398 120 E HA 0.043 4.394 4.350 0.001 0.000 0.263 120 E C 0.492 177.184 176.600 0.153 0.000 1.046 120 E CA -0.241 56.180 56.400 0.034 0.000 0.908 120 E CB 0.821 30.567 29.700 0.078 0.000 0.963 120 E HN 0.028 nan 8.360 nan 0.000 0.431 121 N N 1.342 120.098 118.700 0.093 0.000 2.453 121 N HA -0.147 4.594 4.740 0.001 0.000 0.183 121 N C 0.669 176.311 175.510 0.218 0.000 1.041 121 N CA 0.910 54.070 53.050 0.183 0.000 0.900 121 N CB 0.134 38.674 38.487 0.089 0.000 0.961 121 N HN 0.423 nan 8.380 nan 0.000 0.443 122 D N -1.171 119.328 120.400 0.164 0.000 2.328 122 D HA -0.001 4.640 4.640 0.001 0.000 0.221 122 D C -0.106 176.274 176.300 0.134 0.000 1.072 122 D CA 0.321 54.397 54.000 0.126 0.000 0.850 122 D CB 0.149 40.999 40.800 0.084 0.000 0.922 122 D HN -0.066 nan 8.370 nan 0.000 0.516 123 K N 0.350 120.874 120.400 0.207 0.000 2.166 123 K HA 0.373 4.694 4.320 0.001 0.000 0.245 123 K C 0.025 176.668 176.600 0.071 0.000 0.967 123 K CA -0.757 55.629 56.287 0.165 0.000 0.863 123 K CB 1.777 34.416 32.500 0.232 0.000 1.107 123 K HN -0.096 nan 8.250 nan 0.000 0.436 124 S N 1.164 116.840 115.700 -0.039 0.000 2.558 124 S HA -0.022 4.449 4.470 0.001 0.000 0.288 124 S C 0.478 174.676 174.600 -0.669 0.000 1.318 124 S CA -0.291 57.791 58.200 -0.198 0.000 1.056 124 S CB 0.086 63.239 63.200 -0.078 0.000 0.853 124 S HN 0.608 nan 8.310 nan 0.000 0.505 125 S N 1.820 116.965 115.700 -0.926 0.000 2.560 125 S HA 0.276 4.747 4.470 0.001 0.000 0.284 125 S C -0.242 173.788 174.600 -0.950 0.000 1.327 125 S CA -0.856 56.376 58.200 -1.614 0.000 1.055 125 S CB 0.196 62.946 63.200 -0.750 0.000 0.868 125 S HN 0.437 nan 8.310 nan 0.000 0.506 126 V N 3.994 123.274 119.914 -1.057 0.000 2.328 126 V HA 0.394 4.515 4.120 0.001 0.000 0.278 126 V C -0.357 175.688 176.094 -0.082 0.000 1.021 126 V CA -0.701 61.401 62.300 -0.329 0.000 0.838 126 V CB 1.146 32.900 31.823 -0.117 0.000 0.999 126 V HN 0.835 nan 8.190 nan 0.000 0.447 127 V N 6.864 126.782 119.914 0.007 0.000 2.378 127 V HA 0.500 4.621 4.120 0.001 0.000 0.288 127 V C -0.124 176.050 176.094 0.134 0.000 1.016 127 V CA -0.371 61.979 62.300 0.083 0.000 0.840 127 V CB 1.683 33.592 31.823 0.144 0.000 0.994 127 V HN 0.670 nan 8.190 nan 0.000 0.431 128 I N 5.141 125.759 120.570 0.080 0.000 2.339 128 I HA 0.442 4.613 4.170 0.001 0.000 0.290 128 I C -0.753 175.403 176.117 0.065 0.000 0.994 128 I CA -0.294 61.087 61.300 0.134 0.000 1.191 128 I CB 1.352 39.422 38.000 0.116 0.000 1.343 128 I HN 0.386 nan 8.210 nan 0.000 0.458 129 F N 4.156 124.169 119.950 0.104 0.000 2.404 129 F HA 0.540 5.068 4.527 0.001 0.000 0.345 129 F C 0.667 176.546 175.800 0.132 0.000 1.110 129 F CA -0.144 57.926 58.000 0.117 0.000 1.130 129 F CB 1.644 40.713 39.000 0.114 0.000 1.129 129 F HN 0.321 nan 8.300 nan 0.000 0.500 130 T N 1.632 116.347 114.554 0.269 0.000 2.830 130 T HA 0.598 4.949 4.350 0.001 0.000 0.322 130 T C -1.600 173.228 174.700 0.213 0.000 1.501 130 T CA -0.611 61.651 62.100 0.270 0.000 1.036 130 T CB 1.483 70.542 68.868 0.318 0.000 1.379 130 T HN 0.633 nan 8.240 nan 0.000 0.493 131 S N 2.040 117.858 115.700 0.197 0.000 2.548 131 S HA 0.566 5.037 4.470 0.001 0.000 0.278 131 S C -2.411 172.189 174.600 -0.001 0.000 1.150 131 S CA -0.916 57.318 58.200 0.057 0.000 0.907 131 S CB 2.001 65.257 63.200 0.093 0.000 1.108 131 S HN 0.561 nan 8.310 nan 0.000 0.459 132 P HA 0.204 nan 4.420 nan 0.000 0.241 132 P C -0.135 177.171 177.300 0.009 0.000 1.191 132 P CA 0.121 63.130 63.100 -0.151 0.000 0.771 132 P CB -0.467 30.978 31.700 -0.425 0.000 0.929 133 C N 1.474 120.799 119.300 0.040 0.000 2.256 133 C HA 0.603 5.063 4.460 0.001 0.000 0.333 133 C C 1.459 176.497 174.990 0.080 0.000 1.183 133 C CA -0.958 58.103 59.018 0.072 0.000 1.692 133 C CB -0.265 27.519 27.740 0.073 0.000 2.274 133 C HN 0.194 nan 8.230 nan 0.000 0.509 134 G N 1.941 110.791 108.800 0.083 0.000 2.441 134 G HA2 0.428 4.389 3.960 0.001 0.000 0.243 134 G HA3 0.428 4.389 3.960 0.001 0.000 0.243 134 G C 1.021 175.967 174.900 0.078 0.000 1.281 134 G CA 0.494 45.644 45.100 0.085 0.000 0.854 134 G HN 1.836 nan 8.290 nan 0.000 0.560 135 G N -0.291 108.558 108.800 0.082 0.000 2.187 135 G HA2 -0.219 3.741 3.960 0.001 0.000 0.261 135 G HA3 -0.219 3.741 3.960 0.001 0.000 0.261 135 G C 1.139 176.086 174.900 0.078 0.000 1.000 135 G CA 1.182 46.329 45.100 0.078 0.000 0.718 135 G HN 1.956 nan 8.290 nan 0.000 0.519 136 V N -2.922 117.041 119.914 0.082 0.000 3.461 136 V HA 0.542 4.662 4.120 0.001 0.000 0.267 136 V C 1.894 178.044 176.094 0.093 0.000 1.186 136 V CA 1.333 63.679 62.300 0.078 0.000 1.154 136 V CB -0.222 31.639 31.823 0.062 0.000 0.802 136 V HN 2.200 nan 8.190 nan 0.000 0.474 137 G N -0.527 108.337 108.800 0.107 0.000 2.138 137 G HA2 -0.250 3.711 3.960 0.001 0.000 0.193 137 G HA3 -0.250 3.711 3.960 0.001 0.000 0.193 137 G C 0.480 175.455 174.900 0.126 0.000 0.998 137 G CA 0.435 45.607 45.100 0.119 0.000 0.668 137 G HN 0.451 nan 8.290 nan 0.000 0.516 138 T N 1.079 115.718 114.554 0.141 0.000 2.635 138 T HA -0.175 4.175 4.350 0.001 0.000 0.267 138 T C 2.614 177.389 174.700 0.124 0.000 1.040 138 T CA 2.275 64.481 62.100 0.176 0.000 1.156 138 T CB -0.310 68.677 68.868 0.198 0.000 0.863 138 T HN 0.448 nan 8.240 nan 0.000 0.430 139 S N 0.893 116.672 115.700 0.133 0.000 2.368 139 S HA -0.109 4.361 4.470 0.001 0.000 0.225 139 S C 2.414 176.956 174.600 -0.097 0.000 1.030 139 S CA 1.417 59.694 58.200 0.127 0.000 0.999 139 S CB -0.676 62.702 63.200 0.297 0.000 0.844 139 S HN 0.556 nan 8.310 nan 0.000 0.459 140 T N 2.125 116.652 114.554 -0.046 0.000 2.708 140 T HA -0.056 4.294 4.350 0.001 0.000 0.266 140 T C 1.938 176.450 174.700 -0.313 0.000 1.037 140 T CA 1.242 63.180 62.100 -0.270 0.000 1.146 140 T CB -0.418 68.449 68.868 -0.002 0.000 0.865 140 T HN 0.191 nan 8.240 nan 0.000 0.435 141 V N 1.587 121.442 119.914 -0.100 0.000 2.407 141 V HA -0.137 3.983 4.120 0.001 0.000 0.248 141 V C 2.830 178.734 176.094 -0.316 0.000 1.055 141 V CA 1.573 63.884 62.300 0.018 0.000 1.049 141 V CB -1.135 30.848 31.823 0.265 0.000 0.662 141 V HN 0.523 nan 8.190 nan 0.000 0.455 142 A N 0.019 122.461 122.820 -0.631 0.000 1.898 142 A HA -0.067 4.253 4.320 0.001 0.000 0.216 142 A C 2.429 179.635 177.584 -0.631 0.000 1.181 142 A CA 1.940 53.285 52.037 -1.153 0.000 0.620 142 A CB -0.729 17.744 19.000 -0.878 0.000 0.819 142 A HN 0.545 nan 8.150 nan 0.000 0.442 143 A N -0.082 122.380 122.820 -0.596 0.000 1.902 143 A HA 0.177 4.497 4.320 0.001 0.000 0.217 143 A C 2.501 179.715 177.584 -0.615 0.000 1.181 143 A CA 2.030 53.630 52.037 -0.727 0.000 0.623 143 A CB -1.035 17.037 19.000 -1.545 0.000 0.818 143 A HN 1.070 nan 8.150 nan 0.000 0.443 144 A N -1.185 121.261 122.820 -0.623 0.000 1.940 144 A HA -0.215 4.105 4.320 0.001 0.000 0.219 144 A C 2.378 179.423 177.584 -0.898 0.000 1.176 144 A CA 1.731 53.416 52.037 -0.587 0.000 0.631 144 A CB -1.352 17.418 19.000 -0.384 0.000 0.814 144 A HN 0.766 nan 8.150 nan 0.000 0.446 145 C N -0.917 117.724 119.300 -1.098 0.000 2.446 145 C HA 0.155 4.615 4.460 0.001 0.000 0.277 145 C C 3.173 177.663 174.990 -0.833 0.000 1.275 145 C CA 1.078 59.311 59.018 -1.309 0.000 1.727 145 C CB -1.322 25.971 27.740 -0.744 0.000 2.010 145 C HN 0.689 nan 8.230 nan 0.000 0.486 146 A N 0.684 123.206 122.820 -0.496 0.000 1.865 146 A HA -0.137 4.183 4.320 0.001 0.000 0.217 146 A C 2.046 179.496 177.584 -0.223 0.000 1.191 146 A CA 2.196 54.077 52.037 -0.260 0.000 0.623 146 A CB -0.793 18.119 19.000 -0.147 0.000 0.826 146 A HN 0.660 nan 8.150 nan 0.000 0.444 147 I N -0.181 120.246 120.570 -0.239 0.000 2.163 147 I HA -0.302 3.869 4.170 0.001 0.000 0.243 147 I C 2.974 178.991 176.117 -0.166 0.000 1.085 147 I CA 1.153 62.353 61.300 -0.168 0.000 1.347 147 I CB -0.394 37.506 38.000 -0.166 0.000 1.044 147 I HN 0.358 nan 8.210 nan 0.000 0.408 148 A N 0.021 122.674 122.820 -0.278 0.000 1.908 148 A HA -0.257 4.063 4.320 0.001 0.000 0.218 148 A C 2.157 179.763 177.584 0.038 0.000 1.181 148 A CA 1.820 53.755 52.037 -0.171 0.000 0.627 148 A CB -1.177 17.620 19.000 -0.339 0.000 0.818 148 A HN 0.520 nan 8.150 nan 0.000 0.445 149 H N -1.174 117.828 119.070 -0.113 0.000 2.395 149 H HA 0.070 4.626 4.556 0.001 0.000 0.299 149 H C 2.578 177.883 175.328 -0.038 0.000 1.070 149 H CA 0.470 56.491 56.048 -0.044 0.000 1.356 149 H CB 0.034 29.782 29.762 -0.022 0.000 1.401 149 H HN 0.571 nan 8.280 nan 0.000 0.524 150 A N 1.679 124.539 122.820 0.067 0.000 1.883 150 A HA -0.164 4.157 4.320 0.001 0.000 0.217 150 A C 1.406 178.994 177.584 0.007 0.000 1.186 150 A CA 0.911 52.956 52.037 0.014 0.000 0.624 150 A CB -0.382 18.599 19.000 -0.033 0.000 0.822 150 A HN 0.317 nan 8.150 nan 0.000 0.444 154 K N 1.327 121.737 120.400 0.017 0.000 2.218 154 K HA 0.322 4.643 4.320 0.001 0.000 0.276 154 K C -0.021 176.611 176.600 0.053 0.000 1.022 154 K CA -0.207 56.096 56.287 0.027 0.000 0.946 154 K CB 1.464 33.979 32.500 0.024 0.000 1.000 154 K HN 0.129 nan 8.250 nan 0.000 0.468 155 K N 1.915 122.357 120.400 0.071 0.000 2.273 155 K HA 0.219 4.539 4.320 0.001 0.000 0.287 155 K C -0.508 176.244 176.600 0.253 0.000 1.089 155 K CA -0.333 56.037 56.287 0.138 0.000 0.909 155 K CB 0.727 33.268 32.500 0.068 0.000 1.123 155 K HN 0.170 nan 8.250 nan 0.000 0.473 156 V N 4.700 124.732 119.914 0.196 0.000 2.459 156 V HA 0.359 4.480 4.120 0.001 0.000 0.295 156 V C -0.698 175.386 176.094 -0.018 0.000 1.029 156 V CA -0.894 61.472 62.300 0.110 0.000 0.874 156 V CB 0.956 32.803 31.823 0.040 0.000 0.985 156 V HN 0.524 nan 8.190 nan 0.000 0.438 157 F N 4.923 124.715 119.950 -0.263 0.000 2.443 157 F HA 0.616 5.144 4.527 0.001 0.000 0.335 157 F C -0.744 174.942 175.800 -0.190 0.000 1.104 157 F CA -0.807 56.921 58.000 -0.454 0.000 1.013 157 F CB 1.422 39.910 39.000 -0.854 0.000 1.136 157 F HN 0.537 nan 8.300 nan 0.000 0.470 158 Y N 7.210 127.252 120.300 -0.430 0.000 2.331 158 Y HA 0.648 5.199 4.550 0.001 0.000 0.334 158 Y C -2.130 173.766 175.900 -0.006 0.000 0.960 158 Y CA -1.152 56.839 58.100 -0.182 0.000 1.130 158 Y CB 1.287 39.551 38.460 -0.326 0.000 1.164 158 Y HN 0.598 nan 8.280 nan 0.000 0.458 159 L N 7.261 128.284 121.223 -0.334 0.000 2.356 159 L HA 0.541 4.882 4.340 0.001 0.000 0.277 159 L C -1.686 174.979 176.870 -0.342 0.000 0.996 159 L CA -0.433 54.337 54.840 -0.117 0.000 0.822 159 L CB 1.534 43.656 42.059 0.105 0.000 1.256 159 L HN 0.786 nan 8.230 nan 0.000 0.413 160 N N 5.360 123.951 118.700 -0.181 0.000 2.442 160 N HA 0.390 5.130 4.740 0.001 0.000 0.274 160 N C -0.320 175.214 175.510 0.039 0.000 1.002 160 N CA -0.236 52.757 53.050 -0.095 0.000 0.910 160 N CB 1.313 39.825 38.487 0.042 0.000 1.244 160 N HN 0.728 nan 8.380 nan 0.000 0.492 161 I N 1.522 122.115 120.570 0.039 0.000 3.927 161 I HA 0.163 4.333 4.170 0.001 0.000 0.332 161 I C 0.213 176.358 176.117 0.047 0.000 1.485 161 I CA -0.127 61.200 61.300 0.046 0.000 1.131 161 I CB 0.203 38.225 38.000 0.037 0.000 1.092 161 I HN 0.311 nan 8.210 nan 0.000 0.410 162 E N 1.373 121.612 120.200 0.066 0.000 2.354 162 E HA 0.094 4.445 4.350 0.001 0.000 0.269 162 E C 0.483 177.114 176.600 0.052 0.000 1.036 162 E CA -0.157 56.283 56.400 0.066 0.000 0.876 162 E CB 0.975 30.727 29.700 0.086 0.000 1.009 162 E HN 0.280 nan 8.360 nan 0.000 0.416 163 Q N 0.823 120.647 119.800 0.039 0.000 2.061 163 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 163 Q C 0.794 176.814 176.000 0.032 0.000 0.984 163 Q CA 1.195 57.016 55.803 0.029 0.000 0.846 163 Q CB 0.052 28.803 28.738 0.022 0.000 0.902 163 Q HN 0.506 nan 8.270 nan 0.000 0.421 164 C N 1.334 120.656 119.300 0.036 0.000 2.352 164 C HA 0.385 4.846 4.460 0.001 0.000 0.321 164 C C 0.833 175.842 174.990 0.031 0.000 1.407 164 C CA -1.207 57.827 59.018 0.028 0.000 1.783 164 C CB -1.001 26.753 27.740 0.022 0.000 2.698 164 C HN 0.348 nan 8.230 nan 0.000 0.555 165 G N 1.002 109.833 108.800 0.050 0.000 2.554 165 G HA2 0.332 4.293 3.960 0.001 0.000 0.238 165 G HA3 0.332 4.293 3.960 0.001 0.000 0.238 165 G C 0.813 175.729 174.900 0.026 0.000 1.259 165 G CA 0.414 45.557 45.100 0.072 0.000 0.843 165 G HN 0.564 nan 8.290 nan 0.000 0.582 166 T N -1.445 113.099 114.554 -0.017 0.000 3.269 166 T HA 0.177 4.527 4.350 0.001 0.000 0.269 166 T C 1.730 176.222 174.700 -0.346 0.000 0.993 166 T CA 0.261 62.213 62.100 -0.248 0.000 0.909 166 T CB 0.158 68.756 68.868 -0.451 0.000 1.115 166 T HN 0.310 nan 8.240 nan 0.000 0.543 167 T N 2.419 116.994 114.554 0.034 0.000 2.653 167 T HA -0.158 4.193 4.350 0.001 0.000 0.268 167 T C 1.401 176.097 174.700 -0.007 0.000 1.035 167 T CA 1.999 64.221 62.100 0.203 0.000 1.154 167 T CB -0.413 68.695 68.868 0.400 0.000 0.862 167 T HN 0.461 nan 8.240 nan 0.000 0.441 168 D N 0.421 120.810 120.400 -0.019 0.000 2.312 168 D HA 0.010 4.651 4.640 0.001 0.000 0.211 168 D C 2.093 178.303 176.300 -0.150 0.000 0.964 168 D CA 0.278 54.264 54.000 -0.022 0.000 0.877 168 D CB -0.326 40.487 40.800 0.022 0.000 0.924 168 D HN 0.252 nan 8.370 nan 0.000 0.515 169 V N 0.397 120.116 119.914 -0.324 0.000 2.453 169 V HA -0.182 3.939 4.120 0.001 0.000 0.247 169 V C 1.871 177.723 176.094 -0.403 0.000 1.048 169 V CA 1.212 63.272 62.300 -0.401 0.000 1.049 169 V CB -0.408 31.086 31.823 -0.549 0.000 0.672 169 V HN 0.058 nan 8.190 nan 0.000 0.457 170 F N -1.301 118.395 119.950 -0.423 0.000 2.219 170 F HA 0.287 4.815 4.527 0.001 0.000 0.294 170 F C 0.783 175.993 175.800 -0.985 0.000 1.086 170 F CA -0.120 57.399 58.000 -0.801 0.000 1.330 170 F CB -0.289 37.960 39.000 -1.252 0.000 1.047 170 F HN 0.044 nan 8.300 nan 0.000 0.495 171 F N -0.271 119.547 119.950 -0.220 0.000 2.551 171 F HA 0.630 5.157 4.527 0.001 0.000 0.316 171 F C -0.535 175.154 175.800 -0.186 0.000 1.089 171 F CA -1.334 56.430 58.000 -0.395 0.000 0.915 171 F CB 1.556 39.916 39.000 -1.067 0.000 1.186 171 F HN -0.330 nan 8.300 nan 0.000 0.456 172 Q N 1.496 121.387 119.800 0.152 0.000 2.372 172 Q HA 0.908 5.249 4.340 0.001 0.000 0.273 172 Q C -1.293 174.846 176.000 0.231 0.000 1.078 172 Q CA -0.948 54.964 55.803 0.183 0.000 0.806 172 Q CB 2.793 31.581 28.738 0.084 0.000 1.332 172 Q HN 0.839 nan 8.270 nan 0.000 0.435 173 A N 1.235 124.182 122.820 0.212 0.000 2.605 173 A HA 0.538 4.858 4.320 0.001 0.000 0.294 173 A C -1.271 176.359 177.584 0.077 0.000 1.062 173 A CA -0.872 51.247 52.037 0.136 0.000 0.682 173 A CB 1.082 20.161 19.000 0.131 0.000 1.278 173 A HN 0.681 nan 8.150 nan 0.000 0.410 174 E N 0.035 120.263 120.200 0.046 0.000 2.418 174 E HA 0.437 4.788 4.350 0.001 0.000 0.261 174 E C 0.435 177.046 176.600 0.018 0.000 1.070 174 E CA 1.169 57.587 56.400 0.030 0.000 0.931 174 E CB 0.681 30.394 29.700 0.022 0.000 0.954 174 E HN 1.731 nan 8.360 nan 0.000 0.439 175 G N 1.579 110.389 108.800 0.018 0.000 2.453 175 G HA2 -0.133 3.828 3.960 0.001 0.000 0.665 175 G HA3 -0.133 3.828 3.960 0.001 0.000 0.665 175 G C -0.430 174.480 174.900 0.016 0.000 1.411 175 G CA -0.758 44.349 45.100 0.011 0.000 0.889 175 G HN 0.576 nan 8.290 nan 0.000 0.651 176 N N -0.135 118.573 118.700 0.013 0.000 2.299 176 N HA 0.407 5.148 4.740 0.001 0.000 0.187 176 N C 1.171 176.689 175.510 0.012 0.000 1.099 176 N CA 0.403 53.461 53.050 0.012 0.000 0.867 176 N CB 0.695 39.186 38.487 0.006 0.000 0.974 176 N HN 0.976 nan 8.380 nan 0.000 0.477 177 A N 1.076 123.905 122.820 0.015 0.000 2.450 177 A HA 0.394 4.715 4.320 0.001 0.000 0.255 177 A C 0.739 178.343 177.584 0.033 0.000 1.096 177 A CA -0.038 52.011 52.037 0.019 0.000 0.778 177 A CB 0.023 19.042 19.000 0.032 0.000 1.031 177 A HN 0.246 nan 8.150 nan 0.000 0.494 181 D N 2.089 122.473 120.400 -0.026 0.000 2.117 181 D HA -0.011 4.630 4.640 0.001 0.000 0.198 181 D C 1.975 178.259 176.300 -0.027 0.000 0.982 181 D CA 1.229 55.226 54.000 -0.004 0.000 0.828 181 D CB -0.180 40.605 40.800 -0.025 0.000 0.967 181 D HN 0.222 nan 8.370 nan 0.000 0.464 182 V N 1.819 121.628 119.914 -0.175 0.000 2.252 182 V HA -0.256 3.865 4.120 0.001 0.000 0.249 182 V C 2.607 178.606 176.094 -0.158 0.000 1.056 182 V CA 1.351 63.472 62.300 -0.298 0.000 1.022 182 V CB -0.448 30.966 31.823 -0.681 0.000 0.641 182 V HN 0.155 nan 8.190 nan 0.000 0.445 183 I N -1.259 119.250 120.570 -0.102 0.000 2.226 183 I HA -0.289 3.881 4.170 0.001 0.000 0.245 183 I C 2.418 178.521 176.117 -0.023 0.000 1.100 183 I CA 2.073 63.340 61.300 -0.056 0.000 1.374 183 I CB -0.477 37.507 38.000 -0.028 0.000 1.057 183 I HN 0.375 nan 8.210 nan 0.000 0.413 184 Y N 1.677 121.931 120.300 -0.077 0.000 2.128 184 Y HA -0.312 4.239 4.550 0.001 0.000 0.284 184 Y C 2.779 178.645 175.900 -0.057 0.000 1.154 184 Y CA 1.987 60.052 58.100 -0.058 0.000 1.149 184 Y CB -0.385 38.046 38.460 -0.049 0.000 0.976 184 Y HN 0.064 nan 8.280 nan 0.000 0.505 185 S N 0.657 116.323 115.700 -0.056 0.000 2.370 185 S HA -0.221 4.250 4.470 0.001 0.000 0.226 185 S C 2.028 176.525 174.600 -0.172 0.000 1.033 185 S CA 1.737 59.863 58.200 -0.123 0.000 1.011 185 S CB -0.675 62.503 63.200 -0.037 0.000 0.852 185 S HN 0.483 nan 8.310 nan 0.000 0.457 186 L N 0.742 121.880 121.223 -0.142 0.000 2.201 186 L HA -0.054 4.287 4.340 0.001 0.000 0.212 186 L C 2.435 179.220 176.870 -0.142 0.000 1.105 186 L CA 1.053 55.819 54.840 -0.123 0.000 0.775 186 L CB -0.294 41.706 42.059 -0.098 0.000 0.913 186 L HN 0.225 nan 8.230 nan 0.000 0.440 187 K N -0.269 120.017 120.400 -0.191 0.000 2.211 187 K HA 0.041 4.361 4.320 0.001 0.000 0.201 187 K C 1.064 177.517 176.600 -0.246 0.000 1.052 187 K CA 0.442 56.616 56.287 -0.188 0.000 0.973 187 K CB 0.170 32.573 32.500 -0.161 0.000 0.766 187 K HN 0.284 nan 8.250 nan 0.000 0.466 188 S N 1.264 116.722 115.700 -0.403 0.000 2.443 188 S HA 0.175 4.646 4.470 0.001 0.000 0.284 188 S C 0.411 174.887 174.600 -0.207 0.000 1.206 188 S CA -0.498 57.480 58.200 -0.370 0.000 1.074 188 S CB 0.768 63.615 63.200 -0.588 0.000 0.963 188 S HN 0.267 nan 8.310 nan 0.000 0.501 189 R N 3.156 123.573 120.500 -0.138 0.000 4.045 189 R HA 0.256 4.596 4.340 0.001 0.000 0.174 189 R C 0.184 176.439 176.300 -0.074 0.000 1.805 189 R CA 0.286 56.331 56.100 -0.093 0.000 1.368 189 R CB -1.245 29.014 30.300 -0.069 0.000 1.362 189 R HN 0.819 nan 8.270 nan 0.000 0.777 190 K N -0.034 120.318 120.400 -0.080 0.000 2.400 190 K HA 0.778 5.099 4.320 0.001 0.000 0.246 190 K C -0.309 176.269 176.600 -0.037 0.000 0.995 190 K CA -0.520 55.737 56.287 -0.050 0.000 0.840 190 K CB 2.325 34.794 32.500 -0.051 0.000 1.293 190 K HN 0.497 nan 8.250 nan 0.000 0.445 191 A N 0.719 123.528 122.820 -0.018 0.000 2.272 191 A HA 0.295 4.615 4.320 0.001 0.000 0.275 191 A C -0.257 177.321 177.584 -0.010 0.000 1.096 191 A CA -0.151 51.878 52.037 -0.015 0.000 0.822 191 A CB -0.290 18.707 19.000 -0.004 0.000 1.088 191 A HN 0.982 nan 8.150 nan 0.000 0.495 192 N N -1.627 117.066 118.700 -0.011 0.000 2.735 192 N HA -0.197 4.544 4.740 0.001 0.000 0.248 192 N C 0.406 175.913 175.510 -0.005 0.000 1.083 192 N CA 0.520 53.567 53.050 -0.004 0.000 0.703 192 N CB -1.198 37.294 38.487 0.008 0.000 1.005 192 N HN 0.629 nan 8.380 nan 0.000 0.550 193 L N 0.041 121.253 121.223 -0.018 0.000 2.013 193 L HA -0.069 4.272 4.340 0.001 0.000 0.212 193 L C 1.842 178.708 176.870 -0.007 0.000 1.073 193 L CA 1.824 56.651 54.840 -0.022 0.000 0.753 193 L CB -0.515 41.521 42.059 -0.039 0.000 0.890 193 L HN 0.518 nan 8.230 nan 0.000 0.432 194 L N -1.296 119.925 121.223 -0.003 0.000 2.156 194 L HA -0.116 4.224 4.340 0.001 0.000 0.208 194 L C 2.292 179.181 176.870 0.033 0.000 1.095 194 L CA 1.534 56.382 54.840 0.014 0.000 0.770 194 L CB -0.469 41.594 42.059 0.008 0.000 0.914 194 L HN 0.270 nan 8.230 nan 0.000 0.439 195 L N -1.159 120.080 121.223 0.026 0.000 2.056 195 L HA -0.209 4.131 4.340 0.001 0.000 0.207 195 L C 2.491 179.388 176.870 0.045 0.000 1.078 195 L CA 1.143 56.005 54.840 0.036 0.000 0.749 195 L CB -0.426 41.649 42.059 0.027 0.000 0.901 195 L HN 0.198 nan 8.230 nan 0.000 0.433 196 K N 0.180 120.601 120.400 0.035 0.000 2.032 196 K HA -0.178 4.142 4.320 0.001 0.000 0.209 196 K C 2.076 178.704 176.600 0.045 0.000 1.048 196 K CA 1.292 57.600 56.287 0.036 0.000 0.927 196 K CB -0.264 32.251 32.500 0.025 0.000 0.712 196 K HN 0.202 nan 8.250 nan 0.000 0.441 197 L N 1.025 122.275 121.223 0.044 0.000 2.042 197 L HA -0.228 4.113 4.340 0.001 0.000 0.210 197 L C 2.253 179.249 176.870 0.211 0.000 1.076 197 L CA 1.434 56.323 54.840 0.081 0.000 0.749 197 L CB -0.403 41.701 42.059 0.076 0.000 0.893 197 L HN 0.269 nan 8.230 nan 0.000 0.432 198 E N -0.244 120.052 120.200 0.160 0.000 2.150 198 E HA -0.189 4.161 4.350 0.001 0.000 0.193 198 E C 2.265 178.961 176.600 0.160 0.000 0.985 198 E CA 1.408 57.913 56.400 0.175 0.000 0.814 198 E CB -0.054 29.717 29.700 0.117 0.000 0.752 198 E HN 0.515 nan 8.360 nan 0.000 0.466 199 S N -0.002 115.769 115.700 0.118 0.000 2.442 199 S HA -0.126 4.344 4.470 0.001 0.000 0.236 199 S C 1.969 176.635 174.600 0.111 0.000 1.007 199 S CA 0.818 59.074 58.200 0.092 0.000 0.965 199 S CB -0.364 62.874 63.200 0.062 0.000 0.773 199 S HN 0.290 nan 8.310 nan 0.000 0.504 200 C N 1.251 120.653 119.300 0.171 0.000 2.562 200 C HA 0.454 4.914 4.460 0.001 0.000 0.266 200 C C 1.044 176.237 174.990 0.337 0.000 1.382 200 C CA -0.947 58.198 59.018 0.211 0.000 1.742 200 C CB -1.436 26.373 27.740 0.115 0.000 1.812 200 C HN 0.570 nan 8.230 nan 0.000 0.559 201 I N 2.075 122.822 120.570 0.295 0.000 2.533 201 I HA 0.089 4.260 4.170 0.001 0.000 0.284 201 I C 0.273 176.336 176.117 -0.090 0.000 1.109 201 I CA 0.827 62.183 61.300 0.092 0.000 1.412 201 I CB 0.310 38.395 38.000 0.140 0.000 1.396 201 I HN 0.232 nan 8.210 nan 0.000 0.543 202 K N 5.258 125.440 120.400 -0.363 0.000 2.238 202 K HA 0.549 4.870 4.320 0.001 0.000 0.239 202 K C -0.774 175.588 176.600 -0.397 0.000 0.987 202 K CA -0.824 55.212 56.287 -0.419 0.000 0.857 202 K CB 1.686 33.793 32.500 -0.655 0.000 1.154 202 K HN 0.468 nan 8.250 nan 0.000 0.439 203 Q N 1.239 120.951 119.800 -0.147 0.000 2.292 203 Q HA 0.217 4.558 4.340 0.001 0.000 0.270 203 Q C -0.901 175.158 176.000 0.098 0.000 1.024 203 Q CA -0.544 55.245 55.803 -0.024 0.000 0.768 203 Q CB 1.816 30.540 28.738 -0.023 0.000 1.250 203 Q HN 0.778 nan 8.270 nan 0.000 0.447 204 S N 1.804 117.566 115.700 0.104 0.000 2.617 204 S HA -0.049 4.422 4.470 0.001 0.000 0.259 204 S C 1.137 175.764 174.600 0.045 0.000 1.301 204 S CA 0.212 58.465 58.200 0.087 0.000 0.984 204 S CB 0.891 64.038 63.200 -0.088 0.000 0.954 204 S HN 0.853 nan 8.310 nan 0.000 0.572 205 Q N 0.558 120.393 119.800 0.059 0.000 2.234 205 Q HA -0.187 4.153 4.340 0.001 0.000 0.206 205 Q C 1.197 177.203 176.000 0.010 0.000 0.980 205 Q CA 1.689 57.511 55.803 0.031 0.000 0.869 205 Q CB -0.500 28.254 28.738 0.028 0.000 0.912 205 Q HN 0.923 nan 8.270 nan 0.000 0.436 206 E N 0.056 120.258 120.200 0.004 0.000 2.444 206 E HA 0.161 4.511 4.350 0.001 0.000 0.191 206 E C 0.833 177.411 176.600 -0.037 0.000 1.041 206 E CA 0.433 56.823 56.400 -0.016 0.000 0.883 206 E CB 0.653 30.343 29.700 -0.017 0.000 1.024 206 E HN 0.525 nan 8.360 nan 0.000 0.470 207 G N 0.666 109.441 108.800 -0.043 0.000 2.157 207 G HA2 -0.266 3.695 3.960 0.001 0.000 0.239 207 G HA3 -0.266 3.695 3.960 0.001 0.000 0.239 207 G C 0.224 175.072 174.900 -0.086 0.000 0.982 207 G CA 0.135 45.209 45.100 -0.044 0.000 0.650 207 G HN 0.221 nan 8.290 nan 0.000 0.527 208 V N 1.799 121.597 119.914 -0.194 0.000 2.488 208 V HA 0.517 4.637 4.120 0.001 0.000 0.277 208 V C 0.903 176.795 176.094 -0.337 0.000 1.046 208 V CA 0.218 62.310 62.300 -0.347 0.000 0.986 208 V CB 1.479 32.877 31.823 -0.708 0.000 0.989 208 V HN 0.372 nan 8.190 nan 0.000 0.475 209 S N 4.768 120.255 115.700 -0.354 0.000 2.585 209 S HA 0.792 5.262 4.470 0.001 0.000 0.277 209 S C -0.663 173.310 174.600 -1.045 0.000 1.241 209 S CA -0.413 57.481 58.200 -0.510 0.000 1.041 209 S CB 0.952 63.955 63.200 -0.327 0.000 0.987 209 S HN 0.792 nan 8.310 nan 0.000 0.512 210 Y N -0.650 118.910 120.300 -1.234 0.000 2.779 210 Y HA 0.726 5.277 4.550 0.001 0.000 0.340 210 Y C -2.263 173.239 175.900 -0.663 0.000 1.252 210 Y CA -2.013 55.380 58.100 -1.179 0.000 1.072 210 Y CB 0.354 38.498 38.460 -0.526 0.000 1.343 210 Y HN 0.380 nan 8.280 nan 0.000 0.450 211 F N 1.873 121.808 119.950 -0.024 0.000 2.458 211 F HA 0.656 5.184 4.527 0.001 0.000 0.336 211 F C 0.571 176.469 175.800 0.163 0.000 1.114 211 F CA -0.801 57.196 58.000 -0.006 0.000 0.987 211 F CB 1.961 41.044 39.000 0.139 0.000 1.130 211 F HN 0.700 nan 8.300 nan 0.000 0.458 212 S N 1.073 116.921 115.700 0.247 0.000 2.596 212 S HA 0.303 4.774 4.470 0.001 0.000 0.260 212 S C 0.249 175.016 174.600 0.279 0.000 1.336 212 S CA -0.920 57.498 58.200 0.363 0.000 0.993 212 S CB 0.567 63.919 63.200 0.253 0.000 0.923 212 S HN 0.534 nan 8.310 nan 0.000 0.567 213 S N 1.814 117.655 115.700 0.235 0.000 2.563 213 S HA 0.251 4.721 4.470 0.001 0.000 0.284 213 S C 0.835 175.501 174.600 0.110 0.000 1.331 213 S CA -0.095 58.202 58.200 0.162 0.000 1.047 213 S CB -0.088 63.182 63.200 0.116 0.000 0.859 213 S HN 0.997 nan 8.310 nan 0.000 0.514 214 T N 0.686 115.290 114.554 0.083 0.000 2.908 214 T HA 0.069 4.419 4.350 0.001 0.000 0.325 214 T C 1.139 175.862 174.700 0.038 0.000 1.092 214 T CA -0.280 61.849 62.100 0.049 0.000 1.125 214 T CB 0.359 69.247 68.868 0.033 0.000 1.016 214 T HN 0.654 nan 8.240 nan 0.000 0.550 215 K N 0.775 121.190 120.400 0.024 0.000 2.063 215 K HA -0.064 4.256 4.320 0.001 0.000 0.208 215 K C 0.865 177.473 176.600 0.014 0.000 1.048 215 K CA 1.565 57.862 56.287 0.017 0.000 0.928 215 K CB -0.320 32.182 32.500 0.004 0.000 0.713 215 K HN 0.737 nan 8.250 nan 0.000 0.442 216 V N -4.310 115.610 119.914 0.012 0.000 2.864 216 V HA 0.531 4.651 4.120 0.001 0.000 0.314 216 V C 0.767 176.869 176.094 0.014 0.000 1.073 216 V CA -0.336 61.971 62.300 0.010 0.000 0.956 216 V CB 1.487 33.313 31.823 0.005 0.000 1.023 216 V HN 0.076 nan 8.190 nan 0.000 0.435 217 A N 2.698 125.526 122.820 0.013 0.000 1.933 217 A HA -0.072 4.248 4.320 0.001 0.000 0.218 217 A C 1.791 179.382 177.584 0.011 0.000 1.175 217 A CA 2.200 54.246 52.037 0.016 0.000 0.628 217 A CB -0.899 18.110 19.000 0.014 0.000 0.814 217 A HN 1.591 nan 8.150 nan 0.000 0.444 218 L N -1.633 119.595 121.223 0.007 0.000 2.265 218 L HA -0.093 4.248 4.340 0.001 0.000 0.215 218 L C 1.240 178.111 176.870 0.001 0.000 1.117 218 L CA 2.104 56.946 54.840 0.003 0.000 0.782 218 L CB -1.149 40.912 42.059 0.002 0.000 0.914 218 L HN 0.103 nan 8.230 nan 0.000 0.441 219 D N 0.715 121.118 120.400 0.004 0.000 2.158 219 D HA -0.227 4.414 4.640 0.001 0.000 0.197 219 D C 2.241 178.539 176.300 -0.003 0.000 0.995 219 D CA 1.784 55.787 54.000 0.004 0.000 0.846 219 D CB -0.168 40.637 40.800 0.009 0.000 0.941 219 D HN 0.536 nan 8.370 nan 0.000 0.456 220 I N 0.391 120.960 120.570 -0.002 0.000 2.614 220 I HA -0.170 4.000 4.170 0.001 0.000 0.258 220 I C 1.968 178.067 176.117 -0.031 0.000 1.189 220 I CA 0.377 61.670 61.300 -0.011 0.000 1.462 220 I CB 0.138 38.139 38.000 0.003 0.000 1.092 220 I HN -0.044 nan 8.210 nan 0.000 0.442 221 L N 0.195 121.402 121.223 -0.026 0.000 2.261 221 L HA -0.216 4.125 4.340 0.001 0.000 0.216 221 L C 2.229 179.072 176.870 -0.046 0.000 1.114 221 L CA 0.894 55.712 54.840 -0.038 0.000 0.777 221 L CB -0.704 41.340 42.059 -0.023 0.000 0.910 221 L HN 0.254 nan 8.230 nan 0.000 0.440 222 E N 0.149 120.328 120.200 -0.035 0.000 2.274 222 E HA -0.022 4.328 4.350 0.001 0.000 0.194 222 E C 0.890 177.457 176.600 -0.054 0.000 0.996 222 E CA 0.426 56.804 56.400 -0.035 0.000 0.840 222 E CB 0.014 29.704 29.700 -0.017 0.000 0.772 222 E HN 0.423 nan 8.360 nan 0.000 0.491 223 I N 2.214 122.744 120.570 -0.067 0.000 2.471 223 I HA -0.055 4.115 4.170 0.001 0.000 0.286 223 I C 0.679 176.717 176.117 -0.132 0.000 1.079 223 I CA -0.058 61.192 61.300 -0.084 0.000 1.398 223 I CB 0.550 38.507 38.000 -0.072 0.000 1.403 223 I HN -0.073 nan 8.210 nan 0.000 0.530 224 S N 5.699 121.330 115.700 -0.116 0.000 2.713 224 S HA 0.249 4.719 4.470 0.001 0.000 0.277 224 S C 0.938 175.439 174.600 -0.165 0.000 1.168 224 S CA -0.318 57.793 58.200 -0.148 0.000 0.994 224 S CB 0.664 63.833 63.200 -0.052 0.000 1.054 224 S HN 0.584 nan 8.310 nan 0.000 0.555 225 Y N 0.593 120.884 120.300 -0.016 0.000 2.145 225 Y HA -0.002 4.548 4.550 0.001 0.000 0.286 225 Y C 2.967 178.859 175.900 -0.014 0.000 1.145 225 Y CA 1.592 59.684 58.100 -0.014 0.000 1.148 225 Y CB -1.293 37.156 38.460 -0.019 0.000 0.981 225 Y HN 0.824 nan 8.280 nan 0.000 0.507 226 A N 0.198 123.105 122.820 0.146 0.000 1.948 226 A HA -0.244 4.077 4.320 0.001 0.000 0.220 226 A C 1.925 179.529 177.584 0.033 0.000 1.177 226 A CA 2.253 54.331 52.037 0.068 0.000 0.636 226 A CB -0.758 18.265 19.000 0.038 0.000 0.815 226 A HN 0.414 nan 8.150 nan 0.000 0.449 227 D N -0.180 120.227 120.400 0.010 0.000 2.117 227 D HA -0.078 4.563 4.640 0.001 0.000 0.198 227 D C 1.882 178.179 176.300 -0.005 0.000 0.982 227 D CA 1.138 55.129 54.000 -0.015 0.000 0.828 227 D CB -0.344 40.431 40.800 -0.041 0.000 0.967 227 D HN 0.545 nan 8.370 nan 0.000 0.464 228 I N 0.875 121.451 120.570 0.011 0.000 2.226 228 I HA -0.247 3.924 4.170 0.001 0.000 0.245 228 I C 2.139 178.281 176.117 0.042 0.000 1.100 228 I CA 1.032 62.349 61.300 0.029 0.000 1.374 228 I CB -0.121 37.908 38.000 0.049 0.000 1.057 228 I HN -0.109 nan 8.210 nan 0.000 0.413 229 D N 0.655 121.089 120.400 0.057 0.000 2.097 229 D HA -0.173 4.467 4.640 0.001 0.000 0.195 229 D C 2.098 178.413 176.300 0.026 0.000 0.989 229 D CA 1.829 55.858 54.000 0.050 0.000 0.827 229 D CB -0.008 40.825 40.800 0.055 0.000 0.966 229 D HN 0.165 nan 8.370 nan 0.000 0.456 230 T N 0.458 115.020 114.554 0.013 0.000 2.746 230 T HA -0.154 4.196 4.350 0.001 0.000 0.267 230 T C 1.815 176.509 174.700 -0.011 0.000 1.039 230 T CA 1.083 63.181 62.100 -0.004 0.000 1.142 230 T CB -0.414 68.445 68.868 -0.015 0.000 0.866 230 T HN 0.104 nan 8.240 nan 0.000 0.444 231 L N 1.011 122.229 121.223 -0.010 0.000 2.017 231 L HA 0.033 4.374 4.340 0.001 0.000 0.208 231 L C 2.136 178.990 176.870 -0.026 0.000 1.073 231 L CA 1.571 56.403 54.840 -0.012 0.000 0.745 231 L CB -0.667 41.394 42.059 0.003 0.000 0.894 231 L HN 0.262 nan 8.230 nan 0.000 0.432 232 I N -0.637 119.923 120.570 -0.017 0.000 2.252 232 I HA -0.171 3.999 4.170 0.001 0.000 0.245 232 I C 2.506 178.606 176.117 -0.028 0.000 1.102 232 I CA 1.179 62.456 61.300 -0.038 0.000 1.385 232 I CB -1.109 36.890 38.000 -0.001 0.000 1.064 232 I HN 0.399 nan 8.210 nan 0.000 0.414 233 G N 1.015 109.816 108.800 0.001 0.000 2.476 233 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 233 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 233 G C 1.495 176.393 174.900 -0.002 0.000 1.164 233 G CA 0.913 46.021 45.100 0.013 0.000 0.768 233 G HN 0.303 nan 8.290 nan 0.000 0.560 234 N N 0.515 119.205 118.700 -0.016 0.000 2.188 234 N HA -0.027 4.714 4.740 0.001 0.000 0.184 234 N C 2.284 177.779 175.510 -0.025 0.000 1.018 234 N CA 0.774 53.814 53.050 -0.018 0.000 0.858 234 N CB -0.149 38.327 38.487 -0.018 0.000 0.989 234 N HN 0.366 nan 8.380 nan 0.000 0.426 235 I N 1.505 122.027 120.570 -0.080 0.000 2.315 235 I HA -0.256 3.915 4.170 0.001 0.000 0.248 235 I C 2.269 178.377 176.117 -0.014 0.000 1.117 235 I CA 1.008 62.221 61.300 -0.145 0.000 1.404 235 I CB -0.196 37.535 38.000 -0.449 0.000 1.071 235 I HN 0.120 nan 8.210 nan 0.000 0.419 236 Q N 0.752 120.545 119.800 -0.012 0.000 2.124 236 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 236 Q C 1.525 177.551 176.000 0.043 0.000 0.977 236 Q CA 0.968 56.790 55.803 0.032 0.000 0.850 236 Q CB -0.420 28.342 28.738 0.040 0.000 0.901 236 Q HN 0.596 nan 8.270 nan 0.000 0.429 240 N N -0.295 118.283 118.700 -0.204 0.000 2.360 240 N HA -0.030 4.711 4.740 0.001 0.000 0.211 240 N C -0.535 174.658 175.510 -0.529 0.000 1.147 240 N CA 0.202 52.989 53.050 -0.437 0.000 0.866 240 N CB 1.099 39.169 38.487 -0.694 0.000 1.206 240 N HN -0.032 nan 8.380 nan 0.000 0.478 241 Y N 1.809 122.113 120.300 0.006 0.000 2.342 241 Y HA 0.310 4.860 4.550 0.001 0.000 0.334 241 Y C 1.069 176.958 175.900 -0.019 0.000 1.067 241 Y CA -0.805 57.301 58.100 0.010 0.000 1.128 241 Y CB 1.287 39.770 38.460 0.037 0.000 1.200 241 Y HN -0.117 nan 8.280 nan 0.000 0.464 242 D N 1.120 121.592 120.400 0.121 0.000 2.144 242 D HA -0.123 4.518 4.640 0.001 0.000 0.200 242 D C 0.205 176.501 176.300 -0.006 0.000 0.978 242 D CA 1.390 55.414 54.000 0.039 0.000 0.833 242 D CB 0.503 41.320 40.800 0.029 0.000 0.961 242 D HN 0.663 nan 8.370 nan 0.000 0.470 243 E N -0.257 119.973 120.200 0.051 0.000 2.321 243 E HA 0.405 4.755 4.350 0.001 0.000 0.278 243 E C -1.466 175.153 176.600 0.033 0.000 0.902 243 E CA -0.479 55.919 56.400 -0.004 0.000 0.758 243 E CB 1.812 31.550 29.700 0.064 0.000 1.213 243 E HN -0.150 nan 8.360 nan 0.000 0.426 244 I N 5.200 125.752 120.570 -0.029 0.000 2.355 244 I HA 0.367 4.537 4.170 0.001 0.000 0.288 244 I C -0.382 175.766 176.117 0.052 0.000 0.999 244 I CA -0.613 60.691 61.300 0.007 0.000 1.163 244 I CB 1.356 39.318 38.000 -0.064 0.000 1.316 244 I HN 0.438 nan 8.210 nan 0.000 0.454 245 I N 7.122 127.754 120.570 0.103 0.000 2.312 245 I HA 0.325 4.495 4.170 0.001 0.000 0.290 245 I C -0.537 175.623 176.117 0.072 0.000 1.008 245 I CA -0.654 60.741 61.300 0.158 0.000 1.226 245 I CB 1.420 39.524 38.000 0.173 0.000 1.371 245 I HN 0.209 nan 8.210 nan 0.000 0.468 246 V N 5.105 125.093 119.914 0.125 0.000 2.417 246 V HA 0.270 4.391 4.120 0.001 0.000 0.291 246 V C -0.327 175.834 176.094 0.112 0.000 1.024 246 V CA -0.637 61.695 62.300 0.052 0.000 0.861 246 V CB 1.875 33.746 31.823 0.079 0.000 0.985 246 V HN 0.590 nan 8.190 nan 0.000 0.436 247 D N 4.483 124.886 120.400 0.004 0.000 2.412 247 D HA 0.421 5.062 4.640 0.001 0.000 0.224 247 D C -1.021 175.344 176.300 0.107 0.000 1.093 247 D CA -0.188 53.868 54.000 0.093 0.000 0.850 247 D CB 1.407 42.234 40.800 0.045 0.000 1.046 247 D HN 0.363 nan 8.370 nan 0.000 0.507 248 L N 5.894 127.212 121.223 0.157 0.000 2.349 248 L HA 0.534 4.875 4.340 0.001 0.000 0.278 248 L C -2.510 174.457 176.870 0.162 0.000 0.996 248 L CA -2.040 52.882 54.840 0.138 0.000 0.825 248 L CB 2.066 44.206 42.059 0.137 0.000 1.243 248 L HN 0.179 nan 8.230 nan 0.000 0.412 249 P HA 0.044 nan 4.420 nan 0.000 0.267 249 P C -0.925 176.475 177.300 0.167 0.000 1.209 249 P CA 0.158 63.349 63.100 0.152 0.000 0.763 249 P CB 0.076 31.839 31.700 0.106 0.000 0.816 250 F N 3.687 123.687 119.950 0.083 0.000 2.471 250 F HA 0.362 4.889 4.527 0.001 0.000 0.353 250 F C 0.562 176.395 175.800 0.056 0.000 1.113 250 F CA 1.056 59.096 58.000 0.067 0.000 1.262 250 F CB 0.558 39.593 39.000 0.059 0.000 1.146 250 F HN 0.451 nan 8.300 nan 0.000 0.578 251 S N 4.820 120.027 115.700 -0.822 0.000 2.611 251 S HA 0.406 4.876 4.470 0.001 0.000 0.268 251 S C -0.506 173.631 174.600 -0.773 0.000 1.156 251 S CA -0.998 56.886 58.200 -0.527 0.000 0.817 251 S CB 1.055 64.163 63.200 -0.154 0.000 1.122 251 S HN 0.676 nan 8.310 nan 0.000 0.466 252 L N 0.277 121.303 121.223 -0.329 0.000 2.592 252 L HA 0.313 4.654 4.340 0.001 0.000 0.227 252 L C 0.173 176.944 176.870 -0.165 0.000 1.127 252 L CA 0.035 54.743 54.840 -0.219 0.000 0.884 252 L CB -0.530 41.502 42.059 -0.045 0.000 1.065 252 L HN 0.653 nan 8.230 nan 0.000 0.457 253 E N 0.445 120.553 120.200 -0.153 0.000 2.465 253 E HA -0.051 4.300 4.350 0.001 0.000 0.260 253 E C 1.213 177.714 176.600 -0.166 0.000 0.980 253 E CA 0.117 56.451 56.400 -0.111 0.000 0.927 253 E CB 0.708 30.380 29.700 -0.048 0.000 0.934 253 E HN 0.135 nan 8.360 nan 0.000 0.459 254 I N 2.798 123.283 120.570 -0.142 0.000 2.194 254 I HA -0.326 3.845 4.170 0.001 0.000 0.246 254 I C 1.811 177.780 176.117 -0.247 0.000 1.093 254 I CA 1.173 62.377 61.300 -0.160 0.000 1.355 254 I CB -0.084 37.847 38.000 -0.114 0.000 1.046 254 I HN 0.538 nan 8.210 nan 0.000 0.413 255 E N 0.516 120.511 120.200 -0.342 0.000 2.106 255 E HA -0.232 4.119 4.350 0.001 0.000 0.192 255 E C 1.990 178.009 176.600 -0.970 0.000 0.984 255 E CA 0.947 56.956 56.400 -0.651 0.000 0.806 255 E CB -0.223 29.025 29.700 -0.753 0.000 0.750 255 E HN 0.320 nan 8.360 nan 0.000 0.458 256 K N 1.311 121.289 120.400 -0.704 0.000 2.026 256 K HA -0.073 4.248 4.320 0.001 0.000 0.208 256 K C 2.148 178.590 176.600 -0.262 0.000 1.048 256 K CA 0.983 57.059 56.287 -0.350 0.000 0.929 256 K CB -0.407 32.013 32.500 -0.133 0.000 0.713 256 K HN 0.070 nan 8.250 nan 0.000 0.439 257 L N 0.316 121.384 121.223 -0.257 0.000 2.141 257 L HA -0.127 4.213 4.340 0.001 0.000 0.209 257 L C 2.292 179.078 176.870 -0.140 0.000 1.094 257 L CA 1.277 56.009 54.840 -0.180 0.000 0.763 257 L CB -0.368 41.595 42.059 -0.161 0.000 0.908 257 L HN 0.166 nan 8.230 nan 0.000 0.437 258 K N -0.069 120.223 120.400 -0.179 0.000 2.057 258 K HA -0.199 4.122 4.320 0.001 0.000 0.207 258 K C 2.031 178.572 176.600 -0.098 0.000 1.049 258 K CA 1.114 57.319 56.287 -0.136 0.000 0.931 258 K CB -0.250 32.156 32.500 -0.157 0.000 0.714 258 K HN 0.065 nan 8.250 nan 0.000 0.440 259 L N 1.602 122.750 121.223 -0.126 0.000 1.994 259 L HA -0.152 4.189 4.340 0.001 0.000 0.208 259 L C 1.934 178.811 176.870 0.012 0.000 1.071 259 L CA 1.534 56.359 54.840 -0.026 0.000 0.745 259 L CB -0.525 41.556 42.059 0.037 0.000 0.892 259 L HN 0.159 nan 8.230 nan 0.000 0.431 260 L N -0.839 120.382 121.223 -0.004 0.000 2.081 260 L HA -0.261 4.079 4.340 0.001 0.000 0.212 260 L C 2.309 179.199 176.870 0.034 0.000 1.080 260 L CA 1.601 56.459 54.840 0.029 0.000 0.754 260 L CB -0.452 41.618 42.059 0.018 0.000 0.893 260 L HN 0.319 nan 8.230 nan 0.000 0.433 261 S N -0.805 114.897 115.700 0.003 0.000 2.507 261 S HA -0.124 4.347 4.470 0.001 0.000 0.235 261 S C 1.604 176.220 174.600 0.026 0.000 0.988 261 S CA 0.831 59.034 58.200 0.005 0.000 0.944 261 S CB -0.104 63.081 63.200 -0.023 0.000 0.762 261 S HN 0.401 nan 8.310 nan 0.000 0.526 262 K N 1.193 121.622 120.400 0.049 0.000 2.393 262 K HA 0.277 4.598 4.320 0.001 0.000 0.193 262 K C 0.662 177.366 176.600 0.173 0.000 1.026 262 K CA -0.061 56.277 56.287 0.085 0.000 1.064 262 K CB 0.161 32.709 32.500 0.079 0.000 0.833 262 K HN 0.289 nan 8.250 nan 0.000 0.521 263 A N 0.504 123.421 122.820 0.163 0.000 2.462 263 A HA -0.005 4.315 4.320 0.001 0.000 0.243 263 A C 0.149 177.923 177.584 0.316 0.000 1.076 263 A CA -0.207 51.967 52.037 0.227 0.000 0.773 263 A CB 0.047 19.133 19.000 0.143 0.000 1.010 263 A HN 0.295 nan 8.150 nan 0.000 0.493 264 W N 1.131 122.449 121.300 0.030 0.000 2.453 264 W HA 0.136 4.797 4.660 0.001 0.000 0.289 264 W C 1.313 177.847 176.519 0.024 0.000 1.215 264 W CA 0.762 58.124 57.345 0.029 0.000 1.297 264 W CB -0.106 29.378 29.460 0.039 0.000 1.113 264 W HN 0.666 nan 8.180 nan 0.000 0.551 265 R N -0.221 120.431 120.500 0.253 0.000 2.651 265 R HA 0.459 4.799 4.340 0.001 0.000 0.278 265 R C -1.432 174.898 176.300 0.049 0.000 1.010 265 R CA -0.595 55.579 56.100 0.124 0.000 0.896 265 R CB 1.393 31.758 30.300 0.109 0.000 1.211 265 R HN -0.201 nan 8.270 nan 0.000 0.456 266 I N 5.196 125.774 120.570 0.013 0.000 2.354 266 I HA 0.362 4.532 4.170 0.001 0.000 0.292 266 I C -0.326 175.722 176.117 -0.114 0.000 0.989 266 I CA -0.885 60.399 61.300 -0.027 0.000 1.188 266 I CB 1.680 39.701 38.000 0.036 0.000 1.342 266 I HN 0.382 nan 8.210 nan 0.000 0.457 267 I N 7.356 127.752 120.570 -0.290 0.000 2.362 267 I HA 0.309 4.480 4.170 0.001 0.000 0.289 267 I C 0.003 175.999 176.117 -0.202 0.000 0.994 267 I CA -0.704 60.371 61.300 -0.375 0.000 1.158 267 I CB 1.642 39.105 38.000 -0.895 0.000 1.315 267 I HN 0.234 nan 8.210 nan 0.000 0.451 268 V N 5.847 125.711 119.914 -0.082 0.000 2.483 268 V HA 0.776 4.897 4.120 0.001 0.000 0.295 268 V C -0.306 175.736 176.094 -0.087 0.000 1.035 268 V CA -0.535 61.761 62.300 -0.006 0.000 0.896 268 V CB 1.901 33.794 31.823 0.116 0.000 0.986 268 V HN 0.361 nan 8.190 nan 0.000 0.447 269 V N 4.136 124.032 119.914 -0.030 0.000 2.628 269 V HA 0.696 4.816 4.120 0.001 0.000 0.306 269 V C -0.333 175.679 176.094 -0.137 0.000 1.045 269 V CA -0.358 61.899 62.300 -0.072 0.000 0.905 269 V CB 1.653 33.529 31.823 0.087 0.000 0.997 269 V HN 1.136 nan 8.190 nan 0.000 0.436 270 N N 1.731 120.275 118.700 -0.259 0.000 2.367 270 N HA 0.308 5.049 4.740 0.001 0.000 0.278 270 N C -0.390 175.081 175.510 -0.064 0.000 1.117 270 N CA -0.499 52.412 53.050 -0.232 0.000 0.867 270 N CB 2.351 40.542 38.487 -0.493 0.000 1.649 270 N HN 0.689 nan 8.380 nan 0.000 0.479 271 D N 1.438 121.887 120.400 0.082 0.000 2.349 271 D HA 0.213 4.853 4.640 0.001 0.000 0.214 271 D C 1.066 177.504 176.300 0.230 0.000 1.063 271 D CA 0.646 54.751 54.000 0.176 0.000 0.847 271 D CB -0.380 40.469 40.800 0.082 0.000 0.933 271 D HN 0.894 nan 8.370 nan 0.000 0.513 272 G N 0.665 109.638 108.800 0.290 0.000 2.155 272 G HA2 -0.301 3.660 3.960 0.001 0.000 0.257 272 G HA3 -0.301 3.660 3.960 0.001 0.000 0.257 272 G C 0.439 175.346 174.900 0.011 0.000 0.983 272 G CA 0.634 45.872 45.100 0.230 0.000 0.676 272 G HN 0.834 nan 8.290 nan 0.000 0.528 273 S N -1.011 114.695 115.700 0.010 0.000 2.608 273 S HA 0.440 4.911 4.470 0.001 0.000 0.261 273 S C 1.318 175.933 174.600 0.025 0.000 1.314 273 S CA 0.570 58.760 58.200 -0.015 0.000 0.992 273 S CB 1.151 64.348 63.200 -0.006 0.000 0.935 273 S HN 0.436 nan 8.310 nan 0.000 0.564 274 Q N 0.010 119.818 119.800 0.012 0.000 2.084 274 Q HA -0.041 4.300 4.340 0.001 0.000 0.202 274 Q C 2.053 178.102 176.000 0.083 0.000 0.978 274 Q CA 1.594 57.419 55.803 0.036 0.000 0.844 274 Q CB -0.490 28.250 28.738 0.003 0.000 0.898 274 Q HN 0.703 nan 8.270 nan 0.000 0.426 275 L N -0.204 121.059 121.223 0.067 0.000 2.109 275 L HA -0.124 4.217 4.340 0.001 0.000 0.207 275 L C 2.460 179.423 176.870 0.156 0.000 1.086 275 L CA 0.617 55.521 54.840 0.107 0.000 0.760 275 L CB -0.272 41.825 42.059 0.062 0.000 0.910 275 L HN 0.119 nan 8.230 nan 0.000 0.437 276 S N 0.160 115.928 115.700 0.113 0.000 2.348 276 S HA -0.160 4.311 4.470 0.001 0.000 0.221 276 S C 1.752 176.441 174.600 0.149 0.000 1.033 276 S CA 1.446 59.716 58.200 0.117 0.000 1.010 276 S CB -0.331 62.920 63.200 0.085 0.000 0.891 276 S HN 0.424 nan 8.310 nan 0.000 0.442 277 N N 0.517 119.304 118.700 0.145 0.000 2.104 277 N HA -0.120 4.621 4.740 0.001 0.000 0.190 277 N C 1.479 177.096 175.510 0.178 0.000 1.024 277 N CA 1.281 54.423 53.050 0.153 0.000 0.853 277 N CB -0.627 37.935 38.487 0.124 0.000 1.008 277 N HN 0.527 nan 8.380 nan 0.000 0.424 278 Y N 1.753 122.095 120.300 0.070 0.000 2.145 278 Y HA -0.156 4.394 4.550 0.001 0.000 0.286 278 Y C 2.041 177.978 175.900 0.063 0.000 1.145 278 Y CA 1.707 59.841 58.100 0.057 0.000 1.148 278 Y CB -0.133 38.349 38.460 0.037 0.000 0.981 278 Y HN -0.050 nan 8.280 nan 0.000 0.507 279 K N -0.360 120.104 120.400 0.106 0.000 2.063 279 K HA -0.178 4.142 4.320 0.001 0.000 0.208 279 K C 0.965 177.515 176.600 -0.083 0.000 1.048 279 K CA 1.131 57.420 56.287 0.003 0.000 0.928 279 K CB -0.542 32.015 32.500 0.096 0.000 0.713 279 K HN 0.204 nan 8.250 nan 0.000 0.442 283 A N 0.930 123.626 122.820 -0.206 0.000 1.865 283 A HA -0.215 4.106 4.320 0.001 0.000 0.217 283 A C 1.874 179.363 177.584 -0.159 0.000 1.191 283 A CA 1.846 53.771 52.037 -0.187 0.000 0.623 283 A CB -0.867 17.827 19.000 -0.510 0.000 0.826 283 A HN 0.356 nan 8.150 nan 0.000 0.444 284 Y N 0.627 120.657 120.300 -0.451 0.000 2.114 284 Y HA -0.297 4.254 4.550 0.001 0.000 0.282 284 Y C 2.445 178.261 175.900 -0.140 0.000 1.165 284 Y CA 2.531 60.445 58.100 -0.311 0.000 1.148 284 Y CB -0.340 37.949 38.460 -0.285 0.000 0.972 284 Y HN 0.574 nan 8.280 nan 0.000 0.504 285 E N -0.908 119.385 120.200 0.154 0.000 2.085 285 E HA -0.204 4.146 4.350 0.001 0.000 0.194 285 E C 2.141 178.752 176.600 0.020 0.000 0.994 285 E CA 1.708 58.169 56.400 0.103 0.000 0.801 285 E CB -0.247 29.480 29.700 0.044 0.000 0.743 285 E HN 0.469 nan 8.360 nan 0.000 0.453 286 S N -0.268 115.430 115.700 -0.003 0.000 2.414 286 S HA -0.062 4.409 4.470 0.001 0.000 0.227 286 S C 1.961 176.544 174.600 -0.028 0.000 1.022 286 S CA 0.690 58.884 58.200 -0.009 0.000 0.958 286 S CB 0.128 63.331 63.200 0.006 0.000 0.797 286 S HN 0.143 nan 8.310 nan 0.000 0.493 287 V N 1.668 121.554 119.914 -0.046 0.000 2.287 287 V HA -0.167 3.954 4.120 0.001 0.000 0.248 287 V C 2.324 178.348 176.094 -0.117 0.000 1.053 287 V CA 1.518 63.770 62.300 -0.080 0.000 1.027 287 V CB -0.758 31.000 31.823 -0.108 0.000 0.646 287 V HN 0.327 nan 8.190 nan 0.000 0.447 288 V N -0.248 119.573 119.914 -0.155 0.000 2.255 288 V HA -0.310 3.810 4.120 0.001 0.000 0.247 288 V C 2.345 178.400 176.094 -0.065 0.000 1.051 288 V CA 2.282 64.505 62.300 -0.127 0.000 1.018 288 V CB -0.589 31.178 31.823 -0.092 0.000 0.641 288 V HN 0.446 nan 8.190 nan 0.000 0.445 289 L N -0.858 120.340 121.223 -0.041 0.000 2.043 289 L HA -0.232 4.108 4.340 0.001 0.000 0.212 289 L C 2.341 179.189 176.870 -0.036 0.000 1.075 289 L CA 1.651 56.475 54.840 -0.028 0.000 0.752 289 L CB -0.478 41.571 42.059 -0.017 0.000 0.891 289 L HN 0.326 nan 8.230 nan 0.000 0.432 290 L N -0.849 120.348 121.223 -0.045 0.000 2.395 290 L HA -0.121 4.219 4.340 0.001 0.000 0.218 290 L C 2.150 178.987 176.870 -0.054 0.000 1.130 290 L CA 0.560 55.371 54.840 -0.049 0.000 0.826 290 L CB -0.324 41.701 42.059 -0.055 0.000 0.941 290 L HN 0.251 nan 8.230 nan 0.000 0.451 291 E N -0.117 120.047 120.200 -0.059 0.000 2.472 291 E HA -0.214 4.136 4.350 0.001 0.000 0.200 291 E C 1.878 178.451 176.600 -0.045 0.000 1.046 291 E CA 0.316 56.681 56.400 -0.058 0.000 0.871 291 E CB 0.038 29.697 29.700 -0.069 0.000 0.806 291 E HN 0.548 nan 8.360 nan 0.000 0.533 292 Q N 0.615 120.391 119.800 -0.039 0.000 2.234 292 Q HA -0.110 4.230 4.340 0.001 0.000 0.206 292 Q C 0.922 176.903 176.000 -0.033 0.000 0.980 292 Q CA 0.504 56.288 55.803 -0.031 0.000 0.869 292 Q CB -0.039 28.684 28.738 -0.026 0.000 0.912 292 Q HN 0.114 nan 8.270 nan 0.000 0.436 293 N N 0.952 119.629 118.700 -0.039 0.000 2.513 293 N HA -0.078 4.663 4.740 0.001 0.000 0.268 293 N C -0.120 175.366 175.510 -0.040 0.000 1.180 293 N CA 0.142 53.168 53.050 -0.040 0.000 0.948 293 N CB 0.947 39.404 38.487 -0.049 0.000 1.083 293 N HN 0.026 nan 8.380 nan 0.000 0.455 294 D N 1.528 121.906 120.400 -0.036 0.000 2.144 294 D HA -0.135 4.505 4.640 0.001 0.000 0.199 294 D C 0.314 176.591 176.300 -0.038 0.000 0.984 294 D CA 1.336 55.316 54.000 -0.034 0.000 0.834 294 D CB 0.126 40.908 40.800 -0.030 0.000 0.955 294 D HN 0.601 nan 8.370 nan 0.000 0.465 295 D N -0.150 120.224 120.400 -0.043 0.000 2.349 295 D HA 0.090 4.730 4.640 0.001 0.000 0.224 295 D C 0.384 176.653 176.300 -0.052 0.000 1.029 295 D CA 0.108 54.080 54.000 -0.046 0.000 0.879 295 D CB 0.683 41.452 40.800 -0.052 0.000 0.906 295 D HN 0.280 nan 8.370 nan 0.000 0.528 296 I N 1.060 121.598 120.570 -0.052 0.000 2.382 296 I HA 0.219 4.390 4.170 0.001 0.000 0.286 296 I C -0.153 175.934 176.117 -0.049 0.000 1.002 296 I CA -0.459 60.808 61.300 -0.056 0.000 1.135 296 I CB 1.258 39.218 38.000 -0.066 0.000 1.288 296 I HN -0.284 nan 8.210 nan 0.000 0.448 297 N N 7.257 125.932 118.700 -0.042 0.000 2.549 297 N HA 0.466 5.207 4.740 0.001 0.000 0.290 297 N C -0.283 175.210 175.510 -0.030 0.000 1.122 297 N CA -0.131 52.896 53.050 -0.039 0.000 0.885 297 N CB 2.080 40.547 38.487 -0.034 0.000 1.455 297 N HN 0.570 nan 8.380 nan 0.000 0.521 298 I N 2.290 122.838 120.570 -0.038 0.000 3.878 298 I HA 0.168 4.339 4.170 0.001 0.000 0.273 298 I C 1.923 178.025 176.117 -0.024 0.000 1.165 298 I CA -0.177 61.112 61.300 -0.019 0.000 1.360 298 I CB 0.362 38.353 38.000 -0.014 0.000 1.539 298 I HN 0.403 nan 8.210 nan 0.000 0.447 299 I N 1.694 122.219 120.570 -0.075 0.000 2.208 299 I HA -0.313 3.857 4.170 0.001 0.000 0.245 299 I C 2.945 179.052 176.117 -0.016 0.000 1.097 299 I CA 1.761 63.009 61.300 -0.087 0.000 1.363 299 I CB -0.540 37.324 38.000 -0.227 0.000 1.051 299 I HN 0.268 nan 8.210 nan 0.000 0.413 300 R N 0.739 121.228 120.500 -0.018 0.000 2.285 300 R HA 0.064 4.404 4.340 0.001 0.000 0.213 300 R C 0.793 177.102 176.300 0.015 0.000 1.068 300 R CA 0.505 56.607 56.100 0.003 0.000 1.004 300 R CB -1.592 28.705 30.300 -0.005 0.000 0.873 300 R HN 0.464 nan 8.270 nan 0.000 0.467 306 Y N 4.419 124.565 120.300 -0.257 0.000 2.336 306 Y HA 0.416 4.966 4.550 0.001 0.000 0.335 306 Y C 0.364 176.234 175.900 -0.049 0.000 1.046 306 Y CA 0.155 58.183 58.100 -0.121 0.000 1.198 306 Y CB 0.986 39.343 38.460 -0.172 0.000 1.182 306 Y HN 0.497 nan 8.280 nan 0.000 0.502 307 N N 1.585 120.358 118.700 0.122 0.000 2.265 307 N HA 0.316 5.056 4.740 0.001 0.000 0.300 307 N C -1.115 174.486 175.510 0.151 0.000 1.148 307 N CA -0.817 52.317 53.050 0.140 0.000 0.772 307 N CB 1.063 39.630 38.487 0.133 0.000 1.434 307 N HN 0.513 nan 8.380 nan 0.000 0.481 308 K N 0.760 121.220 120.400 0.100 0.000 3.071 308 K HA -0.231 4.089 4.320 0.001 0.000 0.265 308 K C -0.907 175.739 176.600 0.076 0.000 1.060 308 K CA 0.437 56.754 56.287 0.050 0.000 0.767 308 K CB -1.679 30.851 32.500 0.050 0.000 1.241 308 K HN 0.446 nan 8.250 nan 0.000 0.486 309 F N 1.704 121.640 119.950 -0.024 0.000 2.444 309 F HA 0.140 4.667 4.527 0.001 0.000 0.360 309 F C 0.654 176.424 175.800 -0.051 0.000 1.106 309 F CA -0.124 57.868 58.000 -0.013 0.000 1.170 309 F CB 1.035 40.031 39.000 -0.006 0.000 1.113 309 F HN 0.010 nan 8.300 nan 0.000 0.521 310 S N 5.467 120.908 115.700 -0.432 0.000 2.465 310 S HA 0.159 4.630 4.470 0.001 0.000 0.279 310 S C 1.125 175.522 174.600 -0.337 0.000 1.201 310 S CA -0.737 57.293 58.200 -0.284 0.000 1.053 310 S CB 0.257 63.312 63.200 -0.242 0.000 0.953 310 S HN 0.813 nan 8.310 nan 0.000 0.488 311 N N 4.518 123.187 118.700 -0.051 0.000 2.094 311 N HA -0.133 4.607 4.740 0.001 0.000 0.191 311 N C 2.114 177.592 175.510 -0.054 0.000 1.023 311 N CA 2.007 55.073 53.050 0.027 0.000 0.857 311 N CB -0.495 38.024 38.487 0.054 0.000 1.013 311 N HN 0.803 nan 8.380 nan 0.000 0.426 312 K N 0.215 120.570 120.400 -0.075 0.000 2.103 312 K HA 0.084 4.405 4.320 0.001 0.000 0.204 312 K C 1.860 178.396 176.600 -0.106 0.000 1.052 312 K CA 1.546 57.790 56.287 -0.071 0.000 0.945 312 K CB -0.443 32.025 32.500 -0.052 0.000 0.722 312 K HN 0.232 nan 8.250 nan 0.000 0.443 313 N N -1.033 117.567 118.700 -0.166 0.000 2.210 313 N HA 0.124 4.864 4.740 0.001 0.000 0.203 313 N C -0.440 174.920 175.510 -0.250 0.000 1.175 313 N CA 0.103 53.053 53.050 -0.167 0.000 0.894 313 N CB 0.888 39.298 38.487 -0.127 0.000 1.041 313 N HN 0.305 nan 8.380 nan 0.000 0.506 314 S N -0.381 115.039 115.700 -0.466 0.000 2.651 314 S HA 0.446 4.917 4.470 0.001 0.000 0.291 314 S C -0.352 173.960 174.600 -0.480 0.000 1.141 314 S CA -0.628 57.187 58.200 -0.642 0.000 1.027 314 S CB 2.523 64.892 63.200 -1.386 0.000 1.043 314 S HN 0.210 nan 8.310 nan 0.000 0.530 318 S N 1.126 116.806 115.700 -0.034 0.000 2.681 318 S HA 0.537 5.008 4.470 0.001 0.000 0.299 318 S C 0.236 174.812 174.600 -0.040 0.000 1.113 318 S CA -0.624 57.554 58.200 -0.037 0.000 1.013 318 S CB 1.397 64.577 63.200 -0.032 0.000 1.076 318 S HN 0.779 nan 8.310 nan 0.000 0.534 319 N N 0.109 118.790 118.700 -0.031 0.000 2.741 319 N HA -0.160 4.581 4.740 0.001 0.000 0.250 319 N C -0.412 175.073 175.510 -0.042 0.000 1.115 319 N CA 1.075 54.109 53.050 -0.027 0.000 0.724 319 N CB -1.824 36.648 38.487 -0.026 0.000 1.090 319 N HN 0.757 nan 8.380 nan 0.000 0.558 320 I N -4.256 116.288 120.570 -0.042 0.000 2.910 320 I HA 0.526 4.697 4.170 0.001 0.000 0.310 320 I C 0.605 176.765 176.117 0.072 0.000 1.043 320 I CA -0.934 60.337 61.300 -0.048 0.000 1.053 320 I CB 1.939 39.850 38.000 -0.148 0.000 1.242 320 I HN -0.180 nan 8.210 nan 0.000 0.452 321 S N 4.169 119.990 115.700 0.203 0.000 2.596 321 S HA 0.510 4.981 4.470 0.001 0.000 0.248 321 S C -0.061 174.644 174.600 0.175 0.000 1.162 321 S CA -0.268 58.037 58.200 0.174 0.000 1.185 321 S CB -1.002 62.307 63.200 0.182 0.000 0.833 321 S HN 0.350 nan 8.310 nan 0.000 0.472 322 I N 1.785 122.447 120.570 0.154 0.000 2.478 322 I HA 0.287 4.458 4.170 0.001 0.000 0.287 322 I C -0.103 176.044 176.117 0.050 0.000 1.042 322 I CA -0.694 60.680 61.300 0.124 0.000 1.067 322 I CB 1.917 40.039 38.000 0.203 0.000 1.233 322 I HN 0.030 nan 8.210 nan 0.000 0.431 323 K N 4.792 125.210 120.400 0.029 0.000 2.379 323 K HA 0.204 4.525 4.320 0.001 0.000 0.284 323 K C -0.328 176.258 176.600 -0.023 0.000 1.044 323 K CA 0.006 56.295 56.287 0.003 0.000 0.974 323 K CB 0.661 33.164 32.500 0.005 0.000 0.962 323 K HN 0.507 nan 8.250 nan 0.000 0.474 324 T N 5.862 120.399 114.554 -0.029 0.000 2.761 324 T HA 0.147 4.497 4.350 0.001 0.000 0.296 324 T C 1.296 175.940 174.700 -0.094 0.000 0.934 324 T CA -0.393 61.676 62.100 -0.051 0.000 1.091 324 T CB 0.223 69.093 68.868 0.003 0.000 0.896 324 T HN 0.664 nan 8.240 nan 0.000 0.515 325 I N 0.648 121.129 120.570 -0.148 0.000 3.645 325 I HA 0.551 4.721 4.170 0.001 0.000 0.300 325 I C 0.916 176.850 176.117 -0.304 0.000 1.260 325 I CA -0.237 60.974 61.300 -0.148 0.000 1.365 325 I CB 0.241 38.199 38.000 -0.070 0.000 1.077 325 I HN 0.641 nan 8.210 nan 0.000 0.439 326 G N -0.051 108.415 108.800 -0.556 0.000 2.356 326 G HA2 0.531 4.492 3.960 0.001 0.000 0.294 326 G HA3 0.531 4.492 3.960 0.001 0.000 0.294 326 G C -1.499 172.896 174.900 -0.842 0.000 1.423 326 G CA -0.206 44.331 45.100 -0.939 0.000 0.806 326 G HN 0.339 nan 8.290 nan 0.000 0.527 327 G N -1.361 107.076 108.800 -0.606 0.000 2.706 327 G HA2 0.916 4.877 3.960 0.001 0.000 0.297 327 G HA3 0.916 4.877 3.960 0.001 0.000 0.297 327 G C -0.753 174.141 174.900 -0.010 0.000 1.403 327 G CA 0.457 45.388 45.100 -0.281 0.000 0.954 327 G HN 1.740 nan 8.290 nan 0.000 0.500 328 A N 2.500 125.368 122.820 0.080 0.000 2.401 328 A HA 0.996 5.317 4.320 0.001 0.000 0.310 328 A C -2.665 174.931 177.584 0.021 0.000 1.075 328 A CA -1.598 50.519 52.037 0.133 0.000 0.746 328 A CB 2.382 21.535 19.000 0.255 0.000 1.277 328 A HN 0.536 nan 8.150 nan 0.000 0.425 329 P HA 0.281 nan 4.420 nan 0.000 0.282 329 P C -0.749 176.301 177.300 -0.418 0.000 1.287 329 P CA -0.682 62.284 63.100 -0.225 0.000 0.792 329 P CB 0.706 32.242 31.700 -0.272 0.000 1.163 330 R N 0.775 121.113 120.500 -0.270 0.000 2.220 330 R HA 0.207 4.548 4.340 0.001 0.000 0.340 330 R C -0.504 175.635 176.300 -0.268 0.000 1.076 330 R CA -0.401 55.571 56.100 -0.213 0.000 0.920 330 R CB -0.627 29.627 30.300 -0.077 0.000 1.062 330 R HN 0.349 nan 8.270 nan 0.000 0.469 331 Y N 2.522 122.832 120.300 0.017 0.000 2.544 331 Y HA 0.011 4.561 4.550 0.001 0.000 0.330 331 Y C 0.646 176.517 175.900 -0.049 0.000 1.136 331 Y CA 0.161 58.246 58.100 -0.024 0.000 1.417 331 Y CB 0.471 38.910 38.460 -0.036 0.000 1.229 331 Y HN 0.420 nan 8.280 nan 0.000 0.532 332 E N 3.795 124.022 120.200 0.044 0.000 2.283 332 E HA 0.048 4.399 4.350 0.001 0.000 0.278 332 E C 0.079 176.558 176.600 -0.202 0.000 1.027 332 E CA -0.422 55.986 56.400 0.014 0.000 0.843 332 E CB 0.350 30.115 29.700 0.108 0.000 1.062 332 E HN 0.811 nan 8.360 nan 0.000 0.401 333 H N -0.027 119.080 119.070 0.063 0.000 2.557 333 H HA -0.224 4.333 4.556 0.001 0.000 0.319 333 H C -1.287 174.069 175.328 0.047 0.000 1.102 333 H CA 0.449 56.525 56.048 0.046 0.000 1.126 333 H CB -1.989 27.792 29.762 0.032 0.000 1.498 333 H HN 0.430 nan 8.280 nan 0.000 0.411 334 A N 1.422 124.224 122.820 -0.031 0.000 2.312 334 A HA 0.626 4.946 4.320 0.001 0.000 0.326 334 A C 0.899 178.485 177.584 0.003 0.000 1.172 334 A CA -0.012 51.997 52.037 -0.046 0.000 0.821 334 A CB 1.118 20.100 19.000 -0.029 0.000 1.166 334 A HN 0.737 nan 8.150 nan 0.000 0.493 335 T N -0.640 113.907 114.554 -0.012 0.000 2.816 335 T HA 0.349 4.700 4.350 0.001 0.000 0.282 335 T C 1.270 175.962 174.700 -0.014 0.000 0.993 335 T CA -0.071 62.025 62.100 -0.007 0.000 0.994 335 T CB 0.683 69.542 68.868 -0.015 0.000 1.025 335 T HN 0.435 nan 8.240 nan 0.000 0.529 336 V N 1.231 121.142 119.914 -0.004 0.000 2.287 336 V HA -0.182 3.939 4.120 0.001 0.000 0.248 336 V C 3.004 179.087 176.094 -0.018 0.000 1.053 336 V CA 2.324 64.634 62.300 0.016 0.000 1.027 336 V CB -1.086 30.753 31.823 0.027 0.000 0.646 336 V HN 0.960 nan 8.190 nan 0.000 0.447 337 R N -0.027 120.449 120.500 -0.041 0.000 2.094 337 R HA -0.270 4.070 4.340 0.001 0.000 0.239 337 R C 2.356 178.599 176.300 -0.094 0.000 1.137 337 R CA 2.423 58.483 56.100 -0.068 0.000 0.943 337 R CB -0.324 29.942 30.300 -0.058 0.000 0.850 337 R HN 0.605 nan 8.270 nan 0.000 0.433 338 Q N 0.080 119.822 119.800 -0.096 0.000 2.050 338 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 338 Q C 2.296 178.163 176.000 -0.222 0.000 0.980 338 Q CA 1.881 57.598 55.803 -0.144 0.000 0.840 338 Q CB -0.124 28.534 28.738 -0.133 0.000 0.898 338 Q HN 0.430 nan 8.270 nan 0.000 0.424 339 I N 0.426 120.884 120.570 -0.186 0.000 2.208 339 I HA -0.306 3.865 4.170 0.001 0.000 0.245 339 I C 2.142 178.148 176.117 -0.185 0.000 1.097 339 I CA 1.199 62.368 61.300 -0.218 0.000 1.363 339 I CB -0.205 37.789 38.000 -0.009 0.000 1.051 339 I HN 0.211 nan 8.210 nan 0.000 0.413 340 I N 0.351 120.834 120.570 -0.144 0.000 2.252 340 I HA -0.270 3.901 4.170 0.001 0.000 0.245 340 I C 2.467 178.484 176.117 -0.167 0.000 1.102 340 I CA 1.446 62.645 61.300 -0.169 0.000 1.385 340 I CB -0.359 37.511 38.000 -0.216 0.000 1.064 340 I HN 0.239 nan 8.210 nan 0.000 0.414 341 E N 0.887 120.990 120.200 -0.162 0.000 2.058 341 E HA -0.264 4.086 4.350 0.001 0.000 0.194 341 E C 2.317 178.829 176.600 -0.146 0.000 0.997 341 E CA 1.493 57.808 56.400 -0.143 0.000 0.801 341 E CB -0.232 29.390 29.700 -0.130 0.000 0.746 341 E HN 0.529 nan 8.360 nan 0.000 0.450 342 A N 0.872 123.558 122.820 -0.224 0.000 1.933 342 A HA -0.147 4.173 4.320 0.001 0.000 0.218 342 A C 2.161 179.693 177.584 -0.086 0.000 1.175 342 A CA 1.030 52.920 52.037 -0.244 0.000 0.628 342 A CB -0.502 18.111 19.000 -0.645 0.000 0.814 342 A HN 0.135 nan 8.150 nan 0.000 0.444 343 L N -0.165 121.032 121.223 -0.045 0.000 2.109 343 L HA -0.128 4.212 4.340 0.001 0.000 0.207 343 L C 2.948 179.898 176.870 0.134 0.000 1.086 343 L CA 1.683 56.596 54.840 0.122 0.000 0.760 343 L CB -0.786 41.382 42.059 0.181 0.000 0.910 343 L HN 0.639 nan 8.230 nan 0.000 0.437 344 T N -2.571 111.968 114.554 -0.024 0.000 2.977 344 T HA -0.126 4.225 4.350 0.001 0.000 0.271 344 T C 0.983 175.679 174.700 -0.006 0.000 1.105 344 T CA 0.606 62.659 62.100 -0.077 0.000 1.116 344 T CB -0.219 68.568 68.868 -0.135 0.000 0.878 344 T HN 0.199 nan 8.240 nan 0.000 0.509 348 F N 0.266 120.188 119.950 -0.045 0.000 2.451 348 F HA 0.187 4.714 4.527 0.001 0.000 0.299 348 F C 1.265 177.039 175.800 -0.045 0.000 1.101 348 F CA 0.378 58.327 58.000 -0.085 0.000 1.436 348 F CB -0.491 38.410 39.000 -0.166 0.000 1.074 348 F HN -0.065 nan 8.300 nan 0.000 0.553 349 F N 1.649 121.555 119.950 -0.073 0.000 2.293 349 F HA -0.052 4.475 4.527 0.001 0.000 0.300 349 F C 2.229 178.221 175.800 0.319 0.000 1.086 349 F CA 1.230 59.309 58.000 0.131 0.000 1.375 349 F CB -0.959 38.013 39.000 -0.047 0.000 1.045 349 F HN 0.111 nan 8.300 nan 0.000 0.516 350 E N -0.272 120.127 120.200 0.332 0.000 2.160 350 E HA -0.259 4.092 4.350 0.001 0.000 0.195 350 E C 1.957 178.660 176.600 0.171 0.000 0.991 350 E CA 1.260 57.779 56.400 0.197 0.000 0.810 350 E CB -0.170 29.599 29.700 0.115 0.000 0.742 350 E HN 0.226 nan 8.360 nan 0.000 0.466 351 E N 1.040 121.359 120.200 0.198 0.000 2.204 351 E HA -0.131 4.219 4.350 0.001 0.000 0.195 351 E C 1.657 178.361 176.600 0.173 0.000 0.990 351 E CA 0.726 57.221 56.400 0.159 0.000 0.821 351 E CB -0.126 29.664 29.700 0.150 0.000 0.750 351 E HN 0.311 nan 8.360 nan 0.000 0.477 352 I N 0.012 120.740 120.570 0.263 0.000 2.454 352 I HA -0.233 3.937 4.170 0.001 0.000 0.254 352 I C 1.843 178.076 176.117 0.194 0.000 1.156 352 I CA 0.728 62.193 61.300 0.275 0.000 1.433 352 I CB -0.193 38.081 38.000 0.457 0.000 1.082 352 I HN 0.143 nan 8.210 nan 0.000 0.432 353 L N -0.425 120.862 121.223 0.106 0.000 2.395 353 L HA -0.028 4.313 4.340 0.001 0.000 0.218 353 L C 1.140 178.040 176.870 0.051 0.000 1.130 353 L CA 0.728 55.571 54.840 0.004 0.000 0.826 353 L CB -0.261 41.718 42.059 -0.134 0.000 0.941 353 L HN 0.342 nan 8.230 nan 0.000 0.451 354 Q N 0.000 119.844 119.800 0.074 0.000 2.315 354 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 354 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 354 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 354 Q HN 0.000 nan 8.270 nan 0.000 0.481