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 2iua_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQSTYSLEQ LADFLKVEFQ GNGATLLSGV EEIEEAKTAH ITFLDNEKYA DATA SEQUENCE KHLKSSEAGA IIISRTQFQK YRDLNKNFLI TSESPSLVFQ KCLELFITPV DATA SEQUENCE DSGFPGIHPT AVIHPTAIIE DHVCIEPYAV VCQHAHVGSA CHIGSGSVIG DATA SEQUENCE AYSTVGEHSY IHPRVVIRER VSIGKRVIIQ PGAVIGSCGF GYVTSAFGQH DATA SEQUENCE KHLKHLGKVI IEDDVEIGAN TTIDRGRFKH SVVREGSKID NLVQIAHQVE DATA SEQUENCE VGQHSMIVAQ AGIAGSTKIG NHVIIGGQAG ITGHICIADH VIMMAQTGVT DATA SEQUENCE KSITSPGIYG GAPARPYQEI HRQVAKVRNL PRLEERIAAL EKLVQ 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 1.643 117.349 115.700 0.009 0.000 2.589 2 S HA 0.247 4.717 4.470 0.000 0.000 0.265 2 S C -0.014 174.596 174.600 0.016 0.000 1.342 2 S CA -0.092 58.113 58.200 0.009 0.000 1.005 2 S CB 0.838 64.051 63.200 0.022 0.000 0.909 2 S HN 0.494 nan 8.310 nan 0.000 0.555 3 Q N 1.171 120.971 119.800 0.000 0.000 2.903 3 Q HA 0.235 4.575 4.340 0.000 0.000 0.342 3 Q C -1.158 174.828 176.000 -0.023 0.000 0.808 3 Q CA -0.095 55.709 55.803 0.002 0.000 1.004 3 Q CB 0.519 29.247 28.738 -0.016 0.000 1.470 3 Q HN 0.571 nan 8.270 nan 0.000 0.387 4 S N 0.261 115.959 115.700 -0.004 0.000 2.580 4 S HA 0.385 4.855 4.470 0.000 0.000 0.274 4 S C -0.131 174.345 174.600 -0.208 0.000 1.329 4 S CA 0.205 58.295 58.200 -0.183 0.000 1.036 4 S CB 1.322 64.340 63.200 -0.303 0.000 0.919 4 S HN 0.298 nan 8.310 nan 0.000 0.515 5 T N 3.183 117.486 114.554 -0.418 0.000 2.829 5 T HA 0.605 4.955 4.350 0.000 0.000 0.280 5 T C -1.312 173.026 174.700 -0.603 0.000 0.999 5 T CA -0.293 61.616 62.100 -0.319 0.000 0.983 5 T CB 0.531 69.302 68.868 -0.161 0.000 0.968 5 T HN 0.461 nan 8.240 nan 0.000 0.446 6 Y N 0.259 120.585 120.300 0.044 0.000 2.605 6 Y HA 0.580 5.131 4.550 0.000 0.000 0.343 6 Y C 0.711 176.595 175.900 -0.026 0.000 1.036 6 Y CA -1.333 56.749 58.100 -0.029 0.000 1.065 6 Y CB 1.339 39.742 38.460 -0.096 0.000 1.288 6 Y HN 0.661 nan 8.280 nan 0.000 0.481 7 S N 1.125 116.891 115.700 0.110 0.000 2.601 7 S HA 0.176 4.647 4.470 0.000 0.000 0.271 7 S C 0.842 175.417 174.600 -0.042 0.000 1.305 7 S CA -0.688 57.519 58.200 0.013 0.000 1.022 7 S CB 1.085 64.275 63.200 -0.017 0.000 0.940 7 S HN 0.755 nan 8.310 nan 0.000 0.525 8 L N 1.671 122.827 121.223 -0.112 0.000 1.997 8 L HA -0.143 4.197 4.340 0.000 0.000 0.216 8 L C 2.512 179.120 176.870 -0.436 0.000 1.074 8 L CA 2.592 57.292 54.840 -0.233 0.000 0.763 8 L CB -1.519 40.376 42.059 -0.273 0.000 0.890 8 L HN 1.049 nan 8.230 nan 0.000 0.434 9 E N -1.220 118.645 120.200 -0.559 0.000 2.097 9 E HA -0.294 4.056 4.350 0.000 0.000 0.196 9 E C 2.224 178.704 176.600 -0.201 0.000 1.000 9 E CA 1.711 57.792 56.400 -0.531 0.000 0.804 9 E CB -0.192 29.370 29.700 -0.231 0.000 0.740 9 E HN 0.667 nan 8.360 nan 0.000 0.454 10 Q N -0.357 119.377 119.800 -0.110 0.000 2.061 10 Q HA -0.188 4.153 4.340 0.000 0.000 0.204 10 Q C 2.222 178.189 176.000 -0.055 0.000 0.984 10 Q CA 1.029 56.803 55.803 -0.048 0.000 0.846 10 Q CB -0.106 28.631 28.738 -0.002 0.000 0.902 10 Q HN 0.344 nan 8.270 nan 0.000 0.421 11 L N 0.255 121.433 121.223 -0.074 0.000 2.046 11 L HA -0.168 4.172 4.340 0.000 0.000 0.208 11 L C 2.300 179.186 176.870 0.027 0.000 1.077 11 L CA 1.964 56.782 54.840 -0.036 0.000 0.747 11 L CB -1.462 40.590 42.059 -0.013 0.000 0.896 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 A N -0.344 122.452 122.820 -0.039 0.000 1.865 12 A HA -0.244 4.076 4.320 0.000 0.000 0.217 12 A C 1.930 179.549 177.584 0.057 0.000 1.191 12 A CA 1.997 54.048 52.037 0.023 0.000 0.623 12 A CB -0.647 18.374 19.000 0.035 0.000 0.826 12 A HN 0.437 nan 8.150 nan 0.000 0.444 13 D N -1.345 119.088 120.400 0.055 0.000 2.178 13 D HA -0.111 4.529 4.640 0.000 0.000 0.201 13 D C 1.607 177.948 176.300 0.069 0.000 0.980 13 D CA 1.035 55.072 54.000 0.063 0.000 0.842 13 D CB -0.405 40.431 40.800 0.060 0.000 0.948 13 D HN 0.556 nan 8.370 nan 0.000 0.472 14 F N 0.718 120.613 119.950 -0.091 0.000 2.051 14 F HA -0.190 4.337 4.527 0.000 0.000 0.296 14 F C 1.828 177.573 175.800 -0.091 0.000 1.122 14 F CA 0.817 58.745 58.000 -0.121 0.000 1.201 14 F CB 0.038 38.913 39.000 -0.207 0.000 0.978 14 F HN -0.138 nan 8.300 nan 0.000 0.472 15 L N 1.006 122.155 121.223 -0.123 0.000 2.549 15 L HA -0.103 4.237 4.340 0.000 0.000 0.229 15 L C 0.742 177.529 176.870 -0.138 0.000 1.158 15 L CA 0.922 55.649 54.840 -0.188 0.000 0.842 15 L CB -1.250 40.788 42.059 -0.035 0.000 0.952 15 L HN 0.128 nan 8.230 nan 0.000 0.452 16 K N -0.203 120.143 120.400 -0.091 0.000 3.393 16 K HA -0.150 4.170 4.320 0.000 0.000 0.272 16 K C -0.797 175.799 176.600 -0.007 0.000 1.004 16 K CA 0.268 56.527 56.287 -0.047 0.000 0.764 16 K CB -1.722 30.730 32.500 -0.080 0.000 1.373 16 K HN 0.101 nan 8.250 nan 0.000 0.458 17 V N 0.702 120.638 119.914 0.037 0.000 3.012 17 V HA 0.207 4.327 4.120 0.000 0.000 0.307 17 V C 0.153 176.321 176.094 0.124 0.000 1.166 17 V CA -0.953 61.385 62.300 0.063 0.000 0.974 17 V CB 2.385 34.242 31.823 0.056 0.000 1.040 17 V HN 0.182 nan 8.190 nan 0.000 0.428 18 E N 2.919 123.179 120.200 0.099 0.000 2.390 18 E HA 0.408 4.758 4.350 0.000 0.000 0.261 18 E C -0.927 175.774 176.600 0.169 0.000 1.076 18 E CA 0.152 56.608 56.400 0.094 0.000 0.905 18 E CB 1.378 31.090 29.700 0.020 0.000 0.984 18 E HN 0.529 nan 8.360 nan 0.000 0.427 19 F N -0.787 119.155 119.950 -0.013 0.000 2.654 19 F HA 0.417 4.944 4.527 0.000 0.000 0.308 19 F C -1.316 174.470 175.800 -0.023 0.000 1.108 19 F CA -1.053 56.940 58.000 -0.012 0.000 0.957 19 F CB 1.281 40.292 39.000 0.019 0.000 1.309 19 F HN 0.331 nan 8.300 nan 0.000 0.446 20 Q N 2.719 122.550 119.800 0.052 0.000 2.389 20 Q HA 0.795 5.136 4.340 0.000 0.000 0.277 20 Q C -0.467 175.633 176.000 0.167 0.000 1.082 20 Q CA -0.553 55.219 55.803 -0.050 0.000 0.810 20 Q CB 2.401 31.102 28.738 -0.063 0.000 1.374 20 Q HN 2.141 nan 8.270 nan 0.000 0.422 21 G N 1.823 110.704 108.800 0.134 0.000 2.541 21 G HA2 -0.178 3.783 3.960 0.000 0.000 0.686 21 G HA3 -0.178 3.783 3.960 0.000 0.000 0.686 21 G C -1.183 173.872 174.900 0.258 0.000 1.286 21 G CA -0.643 44.550 45.100 0.154 0.000 0.894 21 G HN 0.824 nan 8.290 nan 0.000 0.575 22 N N 1.057 119.849 118.700 0.152 0.000 2.332 22 N HA 0.128 4.868 4.740 0.000 0.000 0.274 22 N C 1.801 177.398 175.510 0.146 0.000 1.351 22 N CA 1.442 54.573 53.050 0.135 0.000 0.875 22 N CB 0.666 39.189 38.487 0.060 0.000 1.140 22 N HN 1.251 nan 8.380 nan 0.000 0.489 23 G N 2.817 111.750 108.800 0.221 0.000 2.479 23 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 23 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 23 G C 1.066 175.940 174.900 -0.043 0.000 1.115 23 G CA 0.895 46.037 45.100 0.071 0.000 0.757 23 G HN 0.682 nan 8.290 nan 0.000 0.560 24 A N -0.234 122.591 122.820 0.010 0.000 2.308 24 A HA 0.411 4.731 4.320 0.000 0.000 0.217 24 A C 1.175 178.751 177.584 -0.014 0.000 1.216 24 A CA 0.188 52.223 52.037 -0.003 0.000 0.864 24 A CB -0.086 18.922 19.000 0.013 0.000 0.902 24 A HN 0.166 nan 8.150 nan 0.000 0.499 25 T N 1.559 116.101 114.554 -0.020 0.000 2.908 25 T HA 0.309 4.660 4.350 0.000 0.000 0.301 25 T C 0.036 174.723 174.700 -0.022 0.000 1.019 25 T CA 0.567 62.654 62.100 -0.022 0.000 1.152 25 T CB 0.208 69.063 68.868 -0.022 0.000 0.966 25 T HN 0.256 nan 8.240 nan 0.000 0.540 26 L N 4.307 125.517 121.223 -0.022 0.000 2.289 26 L HA 0.529 4.869 4.340 0.000 0.000 0.285 26 L C -0.277 176.585 176.870 -0.014 0.000 1.049 26 L CA -0.624 54.205 54.840 -0.018 0.000 0.804 26 L CB 0.648 42.686 42.059 -0.036 0.000 1.195 26 L HN 0.410 nan 8.230 nan 0.000 0.428 27 L N 2.712 123.955 121.223 0.034 0.000 2.372 27 L HA 0.368 4.708 4.340 0.000 0.000 0.274 27 L C 0.437 177.363 176.870 0.094 0.000 0.988 27 L CA -0.056 54.819 54.840 0.059 0.000 0.833 27 L CB 1.953 44.101 42.059 0.150 0.000 1.236 27 L HN 0.567 nan 8.230 nan 0.000 0.410 28 S N 0.848 116.500 115.700 -0.080 0.000 2.512 28 S HA 0.474 4.944 4.470 0.000 0.000 0.216 28 S C 0.573 174.869 174.600 -0.507 0.000 1.006 28 S CA 0.256 58.375 58.200 -0.134 0.000 0.915 28 S CB 1.024 64.141 63.200 -0.139 0.000 0.824 28 S HN 0.864 nan 8.310 nan 0.000 0.497 29 G N 0.993 109.394 108.800 -0.666 0.000 2.490 29 G HA2 0.510 4.470 3.960 0.000 0.000 0.308 29 G HA3 0.510 4.470 3.960 0.000 0.000 0.308 29 G C -1.356 173.280 174.900 -0.440 0.000 1.286 29 G CA -0.145 44.312 45.100 -1.071 0.000 0.825 29 G HN 0.420 nan 8.290 nan 0.000 0.479 30 V N -2.392 117.360 119.914 -0.270 0.000 2.850 30 V HA 0.989 5.109 4.120 0.000 0.000 0.315 30 V C -0.502 175.599 176.094 0.012 0.000 1.064 30 V CA -0.795 61.539 62.300 0.057 0.000 0.979 30 V CB 1.690 33.533 31.823 0.034 0.000 1.039 30 V HN 1.125 nan 8.190 nan 0.000 0.452 31 E N 0.600 120.852 120.200 0.087 0.000 2.388 31 E HA 0.293 4.644 4.350 0.000 0.000 0.281 31 E C -0.885 175.660 176.600 -0.092 0.000 1.046 31 E CA -0.426 55.872 56.400 -0.169 0.000 0.825 31 E CB 1.682 30.973 29.700 -0.681 0.000 1.243 31 E HN 1.070 nan 8.360 nan 0.000 0.438 32 E N 3.641 123.732 120.200 -0.182 0.000 2.392 32 E HA 0.126 4.477 4.350 0.000 0.000 0.259 32 E C 0.855 177.258 176.600 -0.329 0.000 1.108 32 E CA -0.320 55.885 56.400 -0.325 0.000 0.916 32 E CB 0.975 30.475 29.700 -0.333 0.000 0.989 32 E HN 0.676 nan 8.360 nan 0.000 0.432 33 I N 1.138 121.437 120.570 -0.452 0.000 2.226 33 I HA -0.289 3.882 4.170 0.000 0.000 0.245 33 I C 2.420 178.406 176.117 -0.220 0.000 1.100 33 I CA 1.714 62.817 61.300 -0.328 0.000 1.374 33 I CB -0.152 37.619 38.000 -0.381 0.000 1.057 33 I HN 0.678 nan 8.210 nan 0.000 0.413 34 E N 0.584 120.600 120.200 -0.307 0.000 2.051 34 E HA -0.271 4.079 4.350 0.000 0.000 0.192 34 E C 1.646 178.191 176.600 -0.091 0.000 0.991 34 E CA 1.337 57.639 56.400 -0.163 0.000 0.799 34 E CB -0.810 28.717 29.700 -0.289 0.000 0.748 34 E HN 0.550 nan 8.360 nan 0.000 0.449 35 E N 1.303 121.422 120.200 -0.135 0.000 2.347 35 E HA 0.114 4.464 4.350 0.000 0.000 0.196 35 E C 0.638 177.198 176.600 -0.066 0.000 1.008 35 E CA 0.654 56.995 56.400 -0.098 0.000 0.852 35 E CB -0.194 29.427 29.700 -0.133 0.000 0.783 35 E HN 0.331 nan 8.360 nan 0.000 0.505 36 A N 2.411 125.193 122.820 -0.064 0.000 2.477 36 A HA 0.149 4.469 4.320 0.000 0.000 0.246 36 A C 0.621 178.306 177.584 0.169 0.000 1.078 36 A CA -0.124 51.938 52.037 0.041 0.000 0.770 36 A CB 0.454 19.470 19.000 0.026 0.000 1.011 36 A HN -0.158 nan 8.150 nan 0.000 0.494 37 K N 0.921 121.565 120.400 0.406 0.000 2.419 37 K HA 0.337 4.657 4.320 0.000 0.000 0.246 37 K C 1.479 178.080 176.600 0.002 0.000 1.037 37 K CA 0.257 56.617 56.287 0.121 0.000 0.982 37 K CB -0.059 32.461 32.500 0.032 0.000 1.283 37 K HN 0.761 nan 8.250 nan 0.000 0.500 38 T N -2.402 112.112 114.554 -0.066 0.000 3.072 38 T HA -0.031 4.320 4.350 0.000 0.000 0.266 38 T C 1.664 176.283 174.700 -0.136 0.000 1.127 38 T CA 0.955 63.009 62.100 -0.076 0.000 1.107 38 T CB -0.123 68.708 68.868 -0.062 0.000 0.910 38 T HN 0.492 nan 8.240 nan 0.000 0.513 39 A N 0.646 123.294 122.820 -0.286 0.000 2.119 39 A HA 0.199 4.519 4.320 0.000 0.000 0.216 39 A C 0.572 177.921 177.584 -0.392 0.000 1.152 39 A CA 0.124 51.929 52.037 -0.387 0.000 0.708 39 A CB -0.499 18.183 19.000 -0.529 0.000 0.805 39 A HN 0.773 nan 8.150 nan 0.000 0.460 40 H N -1.038 118.009 119.070 -0.039 0.000 2.457 40 H HA 0.565 5.122 4.556 0.000 0.000 0.335 40 H C -0.437 174.912 175.328 0.036 0.000 1.115 40 H CA -0.803 55.228 56.048 -0.029 0.000 1.219 40 H CB 1.183 30.932 29.762 -0.022 0.000 1.471 40 H HN 0.226 nan 8.280 nan 0.000 0.491 41 I N 1.681 122.380 120.570 0.215 0.000 2.575 41 I HA 0.196 4.366 4.170 0.000 0.000 0.285 41 I C 0.813 177.137 176.117 0.345 0.000 1.085 41 I CA 0.322 61.778 61.300 0.261 0.000 1.403 41 I CB 0.960 39.144 38.000 0.307 0.000 1.409 41 I HN 0.545 nan 8.210 nan 0.000 0.557 42 T N 4.853 119.588 114.554 0.303 0.000 2.696 42 T HA 0.744 5.094 4.350 0.000 0.000 0.291 42 T C -1.225 173.624 174.700 0.249 0.000 1.095 42 T CA -0.576 61.664 62.100 0.233 0.000 1.026 42 T CB 1.312 70.185 68.868 0.009 0.000 1.390 42 T HN 0.449 nan 8.240 nan 0.000 0.513 43 F N 0.652 120.464 119.950 -0.230 0.000 2.629 43 F HA 0.891 5.418 4.527 0.000 0.000 0.316 43 F C -1.919 173.812 175.800 -0.116 0.000 1.081 43 F CA -1.411 56.512 58.000 -0.129 0.000 0.954 43 F CB 1.288 40.191 39.000 -0.163 0.000 1.337 43 F HN 0.513 nan 8.300 nan 0.000 0.474 44 L N 2.330 123.576 121.223 0.040 0.000 2.325 44 L HA 0.452 4.792 4.340 0.000 0.000 0.281 44 L C -0.186 176.898 176.870 0.356 0.000 1.004 44 L CA -0.037 54.853 54.840 0.083 0.000 0.823 44 L CB 1.270 43.434 42.059 0.175 0.000 1.236 44 L HN 0.856 nan 8.230 nan 0.000 0.415 45 D N 2.481 123.182 120.400 0.503 0.000 2.178 45 D HA 0.015 4.655 4.640 0.000 0.000 0.217 45 D C -0.077 176.355 176.300 0.221 0.000 0.992 45 D CA 1.177 55.470 54.000 0.488 0.000 0.895 45 D CB 0.395 41.537 40.800 0.571 0.000 1.031 45 D HN 0.761 nan 8.370 nan 0.000 0.453 46 N N -0.862 117.861 118.700 0.037 0.000 2.571 46 N HA 0.084 4.824 4.740 0.000 0.000 0.273 46 N C 0.288 175.655 175.510 -0.239 0.000 1.340 46 N CA -0.464 52.550 53.050 -0.059 0.000 0.789 46 N CB 1.534 40.000 38.487 -0.035 0.000 1.514 46 N HN -0.217 nan 8.380 nan 0.000 0.499 47 E N 0.724 120.850 120.200 -0.123 0.000 2.370 47 E HA -0.235 4.115 4.350 0.000 0.000 0.205 47 E C 1.156 177.624 176.600 -0.220 0.000 1.037 47 E CA 1.104 57.445 56.400 -0.098 0.000 0.845 47 E CB -0.196 29.488 29.700 -0.026 0.000 0.753 47 E HN 0.541 nan 8.360 nan 0.000 0.507 48 K N 0.085 120.228 120.400 -0.428 0.000 2.117 48 K HA -0.234 4.086 4.320 0.000 0.000 0.215 48 K C 2.171 178.601 176.600 -0.283 0.000 1.053 48 K CA 2.064 58.079 56.287 -0.454 0.000 0.935 48 K CB -0.815 31.256 32.500 -0.715 0.000 0.719 48 K HN 0.449 nan 8.250 nan 0.000 0.460 49 Y N -0.143 120.176 120.300 0.031 0.000 2.205 49 Y HA 0.107 4.657 4.550 0.000 0.000 0.292 49 Y C 2.437 178.404 175.900 0.112 0.000 1.119 49 Y CA 0.292 58.449 58.100 0.096 0.000 1.117 49 Y CB -0.611 37.840 38.460 -0.015 0.000 1.037 49 Y HN 0.149 nan 8.280 nan 0.000 0.510 50 A N 1.723 124.637 122.820 0.156 0.000 1.620 50 A HA -0.552 3.768 4.320 0.000 0.000 0.371 50 A C 1.980 179.563 177.584 -0.001 0.000 2.153 50 A CA 3.504 55.570 52.037 0.049 0.000 1.078 50 A CB -2.054 16.980 19.000 0.057 0.000 1.472 50 A HN 0.635 nan 8.150 nan 0.000 0.715 51 K N -0.784 119.599 120.400 -0.028 0.000 2.189 51 K HA -0.298 4.022 4.320 0.000 0.000 0.207 51 K C 1.536 178.029 176.600 -0.179 0.000 1.046 51 K CA 2.167 58.373 56.287 -0.135 0.000 0.928 51 K CB -0.658 31.714 32.500 -0.214 0.000 0.720 51 K HN 0.856 nan 8.250 nan 0.000 0.458 52 H N -0.037 119.022 119.070 -0.018 0.000 2.555 52 H HA 0.010 4.566 4.556 0.000 0.000 0.269 52 H C 1.915 177.208 175.328 -0.059 0.000 0.988 52 H CA 0.832 56.858 56.048 -0.038 0.000 1.178 52 H CB 0.263 29.997 29.762 -0.046 0.000 1.373 52 H HN 0.218 nan 8.280 nan 0.000 0.588 53 L N 2.009 123.237 121.223 0.008 0.000 2.049 53 L HA -0.111 4.230 4.340 0.000 0.000 0.203 53 L C 2.262 179.110 176.870 -0.036 0.000 1.074 53 L CA 1.691 56.505 54.840 -0.044 0.000 0.749 53 L CB -0.177 41.770 42.059 -0.186 0.000 0.907 53 L HN 0.057 nan 8.230 nan 0.000 0.439 54 K N -0.708 119.662 120.400 -0.051 0.000 2.362 54 K HA -0.006 4.315 4.320 0.000 0.000 0.200 54 K C 1.435 178.028 176.600 -0.011 0.000 1.046 54 K CA 1.498 57.775 56.287 -0.017 0.000 0.952 54 K CB -0.917 31.581 32.500 -0.004 0.000 0.753 54 K HN 0.423 nan 8.250 nan 0.000 0.466 55 S N -1.052 114.638 115.700 -0.016 0.000 2.556 55 S HA 0.152 4.622 4.470 0.000 0.000 0.216 55 S C 0.602 175.201 174.600 -0.002 0.000 0.970 55 S CA -0.614 57.580 58.200 -0.010 0.000 0.912 55 S CB -0.008 63.181 63.200 -0.018 0.000 0.790 55 S HN 0.213 nan 8.310 nan 0.000 0.504 56 S N 1.502 117.201 115.700 -0.002 0.000 2.564 56 S HA 0.193 4.663 4.470 0.000 0.000 0.278 56 S C 0.998 175.591 174.600 -0.011 0.000 1.333 56 S CA -0.464 57.735 58.200 -0.001 0.000 1.048 56 S CB 0.543 63.740 63.200 -0.006 0.000 0.900 56 S HN 0.317 nan 8.310 nan 0.000 0.505 57 E N 2.776 122.975 120.200 -0.001 0.000 2.230 57 E HA 0.142 4.492 4.350 0.000 0.000 0.192 57 E C 0.985 177.584 176.600 -0.002 0.000 0.987 57 E CA 0.449 56.848 56.400 -0.002 0.000 0.841 57 E CB -0.844 28.862 29.700 0.010 0.000 0.783 57 E HN 0.788 nan 8.360 nan 0.000 0.481 58 A N 1.443 124.274 122.820 0.018 0.000 2.573 58 A HA -0.052 4.268 4.320 0.000 0.000 0.264 58 A C 1.539 179.123 177.584 -0.001 0.000 0.934 58 A CA 1.008 53.066 52.037 0.035 0.000 0.956 58 A CB -0.221 18.800 19.000 0.035 0.000 0.798 58 A HN 0.289 nan 8.150 nan 0.000 0.439 59 G N 1.629 110.431 108.800 0.003 0.000 2.534 59 G HA2 0.421 4.381 3.960 0.000 0.000 0.217 59 G HA3 0.421 4.381 3.960 0.000 0.000 0.217 59 G C 0.551 175.447 174.900 -0.008 0.000 1.128 59 G CA 1.177 46.266 45.100 -0.018 0.000 0.784 59 G HN 2.035 nan 8.290 nan 0.000 0.542 60 A N -0.252 122.586 122.820 0.029 0.000 2.465 60 A HA 0.668 4.988 4.320 0.000 0.000 0.292 60 A C -1.202 176.444 177.584 0.103 0.000 1.041 60 A CA -0.607 51.461 52.037 0.051 0.000 0.718 60 A CB 1.047 20.098 19.000 0.084 0.000 1.266 60 A HN 0.133 nan 8.150 nan 0.000 0.403 61 I N 2.949 123.583 120.570 0.107 0.000 2.378 61 I HA 0.382 4.552 4.170 0.000 0.000 0.291 61 I C -0.427 175.889 176.117 0.332 0.000 0.992 61 I CA -0.475 60.953 61.300 0.214 0.000 1.154 61 I CB 1.745 39.876 38.000 0.219 0.000 1.315 61 I HN 0.520 nan 8.210 nan 0.000 0.448 62 I N 6.742 127.503 120.570 0.319 0.000 2.416 62 I HA 0.280 4.450 4.170 0.000 0.000 0.288 62 I C -0.288 176.006 176.117 0.295 0.000 1.051 62 I CA 0.069 61.550 61.300 0.302 0.000 1.375 62 I CB 0.822 39.009 38.000 0.311 0.000 1.407 62 I HN 0.435 nan 8.210 nan 0.000 0.516 63 I N 5.196 125.905 120.570 0.231 0.000 2.969 63 I HA 0.328 4.499 4.170 0.000 0.000 0.307 63 I C 0.080 176.266 176.117 0.116 0.000 1.149 63 I CA -0.079 61.321 61.300 0.167 0.000 1.008 63 I CB 2.364 40.394 38.000 0.050 0.000 1.232 63 I HN 0.632 nan 8.210 nan 0.000 0.435 64 S N 4.589 120.356 115.700 0.112 0.000 2.693 64 S HA 0.496 4.966 4.470 0.000 0.000 0.276 64 S C 0.971 175.622 174.600 0.085 0.000 1.192 64 S CA -0.409 57.844 58.200 0.089 0.000 0.994 64 S CB 1.349 64.598 63.200 0.082 0.000 1.012 64 S HN 0.619 nan 8.310 nan 0.000 0.550 65 R N 0.079 120.625 120.500 0.078 0.000 2.092 65 R HA -0.036 4.305 4.340 0.000 0.000 0.231 65 R C 2.196 178.522 176.300 0.043 0.000 1.119 65 R CA 1.832 57.990 56.100 0.096 0.000 0.970 65 R CB -1.053 29.290 30.300 0.071 0.000 0.864 65 R HN 0.766 nan 8.270 nan 0.000 0.440 66 T N 1.031 115.588 114.554 0.005 0.000 2.777 66 T HA -0.158 4.192 4.350 0.000 0.000 0.266 66 T C 1.767 176.413 174.700 -0.090 0.000 1.040 66 T CA 1.215 63.285 62.100 -0.050 0.000 1.141 66 T CB -0.108 68.736 68.868 -0.040 0.000 0.868 66 T HN 0.323 nan 8.240 nan 0.000 0.444 67 Q N -0.063 119.726 119.800 -0.019 0.000 2.119 67 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 67 Q C 1.964 177.957 176.000 -0.011 0.000 0.972 67 Q CA 1.187 56.990 55.803 0.001 0.000 0.847 67 Q CB -0.341 28.515 28.738 0.196 0.000 0.903 67 Q HN 0.607 nan 8.270 nan 0.000 0.433 68 F N 1.200 121.042 119.950 -0.180 0.000 2.102 68 F HA -0.285 4.242 4.527 0.000 0.000 0.298 68 F C 2.212 177.902 175.800 -0.183 0.000 1.105 68 F CA 0.839 58.677 58.000 -0.270 0.000 1.239 68 F CB 0.196 39.045 39.000 -0.252 0.000 0.991 68 F HN 0.035 nan 8.300 nan 0.000 0.474 69 Q N 1.109 120.687 119.800 -0.371 0.000 2.112 69 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 69 Q C 2.006 177.780 176.000 -0.377 0.000 0.987 69 Q CA 1.915 57.462 55.803 -0.426 0.000 0.858 69 Q CB -0.490 28.088 28.738 -0.266 0.000 0.905 69 Q HN 0.490 nan 8.270 nan 0.000 0.420 70 K N -0.979 119.172 120.400 -0.416 0.000 2.288 70 K HA -0.091 4.229 4.320 0.000 0.000 0.201 70 K C 0.936 177.152 176.600 -0.640 0.000 1.048 70 K CA 0.932 56.855 56.287 -0.607 0.000 0.956 70 K CB 0.128 32.102 32.500 -0.876 0.000 0.746 70 K HN 0.287 nan 8.250 nan 0.000 0.461 71 Y N -0.796 119.468 120.300 -0.060 0.000 2.675 71 Y HA 0.242 4.792 4.550 0.000 0.000 0.248 71 Y C 1.594 177.560 175.900 0.110 0.000 1.161 71 Y CA -0.796 57.328 58.100 0.039 0.000 1.203 71 Y CB 0.363 38.881 38.460 0.098 0.000 1.262 71 Y HN -0.107 nan 8.280 nan 0.000 0.544 72 R N 1.788 122.314 120.500 0.042 0.000 2.227 72 R HA -0.285 4.055 4.340 0.000 0.000 0.259 72 R C 0.933 177.379 176.300 0.244 0.000 1.139 72 R CA 2.784 58.897 56.100 0.022 0.000 0.969 72 R CB -0.333 29.782 30.300 -0.309 0.000 0.903 72 R HN 0.513 nan 8.270 nan 0.000 0.452 73 D N 0.566 121.070 120.400 0.173 0.000 2.224 73 D HA -0.090 4.550 4.640 0.000 0.000 0.205 73 D C 0.986 177.407 176.300 0.202 0.000 0.965 73 D CA 0.346 54.444 54.000 0.164 0.000 0.852 73 D CB -0.328 40.532 40.800 0.100 0.000 0.947 73 D HN 0.279 nan 8.370 nan 0.000 0.494 74 L N 2.177 123.560 121.223 0.265 0.000 2.506 74 L HA -0.026 4.314 4.340 0.000 0.000 0.281 74 L C 0.951 177.931 176.870 0.182 0.000 1.228 74 L CA -0.315 54.658 54.840 0.222 0.000 0.850 74 L CB 0.003 42.218 42.059 0.259 0.000 1.110 74 L HN -0.061 nan 8.230 nan 0.000 0.496 75 N N 0.637 119.386 118.700 0.082 0.000 2.362 75 N HA 0.024 4.765 4.740 0.000 0.000 0.211 75 N C -0.321 175.159 175.510 -0.051 0.000 1.170 75 N CA -0.020 53.052 53.050 0.036 0.000 0.828 75 N CB -0.201 38.303 38.487 0.028 0.000 1.034 75 N HN 0.376 nan 8.380 nan 0.000 0.475 76 K N 0.867 121.165 120.400 -0.169 0.000 2.107 76 K HA 0.191 4.511 4.320 0.000 0.000 0.251 76 K C -0.103 176.194 176.600 -0.505 0.000 1.012 76 K CA -0.404 55.638 56.287 -0.407 0.000 0.920 76 K CB 0.574 32.638 32.500 -0.727 0.000 1.033 76 K HN 0.143 nan 8.250 nan 0.000 0.478 77 N N 1.902 120.364 118.700 -0.396 0.000 2.420 77 N HA 0.230 4.970 4.740 0.000 0.000 0.249 77 N C -0.682 174.671 175.510 -0.261 0.000 1.033 77 N CA -0.008 52.905 53.050 -0.229 0.000 0.944 77 N CB 0.194 38.641 38.487 -0.067 0.000 1.113 77 N HN 0.286 nan 8.380 nan 0.000 0.502 78 F N 1.014 120.995 119.950 0.052 0.000 2.458 78 F HA 0.455 4.982 4.527 0.000 0.000 0.330 78 F C 0.463 176.296 175.800 0.056 0.000 1.082 78 F CA -1.058 56.952 58.000 0.017 0.000 0.995 78 F CB 1.585 40.515 39.000 -0.118 0.000 1.170 78 F HN 0.073 nan 8.300 nan 0.000 0.478 79 L N 4.345 125.748 121.223 0.300 0.000 2.294 79 L HA 0.464 4.804 4.340 0.000 0.000 0.283 79 L C -0.798 176.165 176.870 0.154 0.000 1.015 79 L CA -0.301 54.667 54.840 0.213 0.000 0.831 79 L CB 1.101 43.269 42.059 0.181 0.000 1.217 79 L HN 0.458 nan 8.230 nan 0.000 0.420 80 I N 2.496 123.114 120.570 0.080 0.000 2.315 80 I HA 0.380 4.550 4.170 0.000 0.000 0.291 80 I C 0.417 176.568 176.117 0.057 0.000 1.006 80 I CA 0.068 61.385 61.300 0.028 0.000 1.265 80 I CB 1.559 39.523 38.000 -0.060 0.000 1.387 80 I HN 0.472 nan 8.210 nan 0.000 0.475 81 T N 2.426 117.020 114.554 0.065 0.000 2.916 81 T HA 0.356 4.707 4.350 0.000 0.000 0.292 81 T C 0.677 175.405 174.700 0.048 0.000 1.064 81 T CA -0.333 61.799 62.100 0.054 0.000 1.011 81 T CB 1.627 70.528 68.868 0.055 0.000 1.152 81 T HN 0.654 nan 8.240 nan 0.000 0.510 82 S N 1.099 116.819 115.700 0.032 0.000 2.539 82 S HA 0.353 4.823 4.470 0.000 0.000 0.221 82 S C 0.300 174.911 174.600 0.019 0.000 0.987 82 S CA -0.437 57.779 58.200 0.026 0.000 0.929 82 S CB -0.057 63.153 63.200 0.018 0.000 0.832 82 S HN 0.727 nan 8.310 nan 0.000 0.492 83 E N 1.731 121.941 120.200 0.017 0.000 2.292 83 E HA 0.349 4.699 4.350 0.000 0.000 0.258 83 E C -0.394 176.219 176.600 0.022 0.000 1.115 83 E CA -0.586 55.819 56.400 0.010 0.000 0.929 83 E CB 0.772 30.469 29.700 -0.004 0.000 1.161 83 E HN 0.254 nan 8.360 nan 0.000 0.453 84 S N 1.183 116.892 115.700 0.015 0.000 2.596 84 S HA -0.004 4.466 4.470 0.000 0.000 0.298 84 S C -1.775 172.836 174.600 0.018 0.000 1.255 84 S CA -1.121 57.092 58.200 0.022 0.000 1.083 84 S CB 0.313 63.518 63.200 0.008 0.000 0.837 84 S HN 0.214 nan 8.310 nan 0.000 0.499 85 P HA -0.075 nan 4.420 nan 0.000 0.218 85 P C 1.617 178.827 177.300 -0.149 0.000 1.148 85 P CA 0.871 64.014 63.100 0.071 0.000 0.822 85 P CB 0.001 31.832 31.700 0.218 0.000 0.784 86 S N -1.245 114.278 115.700 -0.294 0.000 2.402 86 S HA -0.088 4.382 4.470 0.000 0.000 0.229 86 S C 1.720 176.152 174.600 -0.280 0.000 1.021 86 S CA 0.683 58.459 58.200 -0.707 0.000 0.974 86 S CB -0.896 62.071 63.200 -0.388 0.000 0.800 86 S HN 0.033 nan 8.310 nan 0.000 0.484 87 L N 0.759 121.909 121.223 -0.122 0.000 2.240 87 L HA 0.091 4.431 4.340 0.000 0.000 0.211 87 L C 2.027 178.870 176.870 -0.046 0.000 1.106 87 L CA 0.601 55.404 54.840 -0.062 0.000 0.793 87 L CB -0.046 41.990 42.059 -0.038 0.000 0.927 87 L HN 0.199 nan 8.230 nan 0.000 0.446 88 V N -0.813 119.084 119.914 -0.028 0.000 2.591 88 V HA -0.258 3.862 4.120 0.000 0.000 0.249 88 V C 2.074 178.186 176.094 0.031 0.000 1.053 88 V CA 1.477 63.776 62.300 -0.001 0.000 1.068 88 V CB -0.458 31.383 31.823 0.031 0.000 0.689 88 V HN 0.455 nan 8.190 nan 0.000 0.462 89 F N 1.313 121.173 119.950 -0.151 0.000 2.134 89 F HA -0.231 4.296 4.527 0.000 0.000 0.299 89 F C 2.461 178.221 175.800 -0.067 0.000 1.097 89 F CA 2.198 60.121 58.000 -0.128 0.000 1.264 89 F CB -0.296 38.460 39.000 -0.407 0.000 1.001 89 F HN 0.146 nan 8.300 nan 0.000 0.479 90 Q N 1.047 120.774 119.800 -0.123 0.000 2.096 90 Q HA -0.224 4.117 4.340 0.000 0.000 0.204 90 Q C 2.078 177.994 176.000 -0.139 0.000 0.982 90 Q CA 2.151 57.864 55.803 -0.151 0.000 0.850 90 Q CB -0.265 28.438 28.738 -0.059 0.000 0.901 90 Q HN 0.444 nan 8.270 nan 0.000 0.422 91 K N -0.866 119.480 120.400 -0.090 0.000 2.057 91 K HA -0.144 4.176 4.320 0.000 0.000 0.207 91 K C 2.297 178.890 176.600 -0.012 0.000 1.049 91 K CA 1.398 57.658 56.287 -0.045 0.000 0.931 91 K CB -0.375 32.087 32.500 -0.064 0.000 0.714 91 K HN 0.303 nan 8.250 nan 0.000 0.440 92 C N 1.045 120.313 119.300 -0.053 0.000 2.413 92 C HA -0.123 4.338 4.460 0.000 0.000 0.277 92 C C 2.548 177.505 174.990 -0.054 0.000 1.228 92 C CA 0.221 59.211 59.018 -0.048 0.000 1.731 92 C CB -0.920 26.831 27.740 0.018 0.000 2.042 92 C HN 0.470 nan 8.230 nan 0.000 0.468 93 L N 1.874 122.975 121.223 -0.203 0.000 1.991 93 L HA -0.228 4.112 4.340 0.000 0.000 0.221 93 L C 2.276 179.139 176.870 -0.012 0.000 1.079 93 L CA 2.074 56.833 54.840 -0.134 0.000 0.778 93 L CB -1.256 40.626 42.059 -0.295 0.000 0.893 93 L HN 0.416 nan 8.230 nan 0.000 0.437 94 E N -0.808 119.356 120.200 -0.060 0.000 2.333 94 E HA -0.187 4.163 4.350 0.000 0.000 0.198 94 E C 2.305 178.856 176.600 -0.080 0.000 1.007 94 E CA 0.639 57.013 56.400 -0.043 0.000 0.845 94 E CB -0.158 29.522 29.700 -0.034 0.000 0.766 94 E HN 0.541 nan 8.360 nan 0.000 0.507 95 L N -0.369 120.744 121.223 -0.183 0.000 1.994 95 L HA -0.193 4.147 4.340 0.000 0.000 0.208 95 L C 1.952 178.635 176.870 -0.312 0.000 1.071 95 L CA 1.447 56.038 54.840 -0.414 0.000 0.745 95 L CB -0.247 41.303 42.059 -0.848 0.000 0.892 95 L HN 0.201 nan 8.230 nan 0.000 0.431 96 F N -0.466 119.482 119.950 -0.004 0.000 2.234 96 F HA 0.066 4.593 4.527 0.000 0.000 0.296 96 F C 1.001 176.799 175.800 -0.003 0.000 1.089 96 F CA 0.481 58.496 58.000 0.024 0.000 1.343 96 F CB 0.048 39.061 39.000 0.022 0.000 1.040 96 F HN -0.109 nan 8.300 nan 0.000 0.498 97 I N 0.431 121.091 120.570 0.149 0.000 2.439 97 I HA 0.248 4.418 4.170 0.000 0.000 0.285 97 I C -0.182 175.950 176.117 0.026 0.000 1.021 97 I CA -0.755 60.591 61.300 0.075 0.000 1.091 97 I CB 1.658 39.698 38.000 0.066 0.000 1.242 97 I HN -0.125 nan 8.210 nan 0.000 0.439 98 T N 2.804 117.365 114.554 0.012 0.000 2.907 98 T HA 0.629 4.979 4.350 0.000 0.000 0.284 98 T C -2.149 172.547 174.700 -0.006 0.000 1.004 98 T CA -1.601 60.495 62.100 -0.006 0.000 1.063 98 T CB 1.110 69.972 68.868 -0.010 0.000 0.992 98 T HN 0.210 nan 8.240 nan 0.000 0.483 99 P HA 0.422 nan 4.420 nan 0.000 0.271 99 P C -0.968 176.324 177.300 -0.012 0.000 1.233 99 P CA -0.669 62.420 63.100 -0.019 0.000 0.789 99 P CB 0.335 32.013 31.700 -0.038 0.000 0.951 100 V N -1.783 118.127 119.914 -0.006 0.000 2.760 100 V HA 0.507 4.627 4.120 0.000 0.000 0.309 100 V C -0.400 175.701 176.094 0.011 0.000 1.077 100 V CA -1.016 61.283 62.300 -0.001 0.000 0.910 100 V CB 1.911 33.734 31.823 0.001 0.000 1.008 100 V HN 0.646 nan 8.190 nan 0.000 0.424 101 D N 2.563 122.970 120.400 0.012 0.000 2.466 101 D HA 0.211 4.851 4.640 0.000 0.000 0.262 101 D C 1.381 177.697 176.300 0.027 0.000 1.177 101 D CA 0.191 54.216 54.000 0.041 0.000 1.035 101 D CB 1.805 42.637 40.800 0.053 0.000 1.105 101 D HN 0.690 nan 8.370 nan 0.000 0.551 102 S N -1.295 114.447 115.700 0.070 0.000 2.423 102 S HA 0.059 4.529 4.470 0.000 0.000 0.231 102 S C 1.759 176.187 174.600 -0.286 0.000 1.014 102 S CA 1.025 59.238 58.200 0.021 0.000 0.965 102 S CB -0.929 62.417 63.200 0.244 0.000 0.785 102 S HN 1.329 nan 8.310 nan 0.000 0.495 103 G N 0.237 108.886 108.800 -0.252 0.000 2.149 103 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 103 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 103 G C -0.183 174.353 174.900 -0.605 0.000 1.018 103 G CA 0.069 44.931 45.100 -0.397 0.000 0.728 103 G HN 0.577 nan 8.290 nan 0.000 0.508 104 F N 1.622 121.607 119.950 0.060 0.000 2.564 104 F HA 0.402 4.929 4.527 0.000 0.000 0.368 104 F C -1.568 174.274 175.800 0.069 0.000 1.127 104 F CA -2.047 55.996 58.000 0.072 0.000 1.170 104 F CB 1.874 40.895 39.000 0.036 0.000 1.397 104 F HN -0.044 nan 8.300 nan 0.000 0.493 105 P HA 0.368 nan 4.420 nan 0.000 0.276 105 P C 0.651 178.016 177.300 0.108 0.000 1.244 105 P CA 0.270 63.446 63.100 0.127 0.000 0.801 105 P CB 1.313 33.064 31.700 0.084 0.000 1.006 106 G N 1.597 110.444 108.800 0.078 0.000 2.574 106 G HA2 -0.257 3.703 3.960 0.000 0.000 0.282 106 G HA3 -0.257 3.703 3.960 0.000 0.000 0.282 106 G C -0.342 174.571 174.900 0.021 0.000 1.257 106 G CA -0.109 45.016 45.100 0.041 0.000 0.956 106 G HN 0.622 nan 8.290 nan 0.000 0.560 107 I N 1.494 122.062 120.570 -0.004 0.000 2.297 107 I HA 0.189 4.359 4.170 0.000 0.000 0.291 107 I C 0.967 177.077 176.117 -0.011 0.000 1.033 107 I CA -0.546 60.741 61.300 -0.021 0.000 1.253 107 I CB 0.968 38.941 38.000 -0.046 0.000 1.396 107 I HN 0.489 nan 8.210 nan 0.000 0.476 108 H N 8.608 127.617 119.070 -0.103 0.000 2.928 108 H HA 0.054 4.610 4.556 0.000 0.000 0.338 108 H C -1.664 173.577 175.328 -0.146 0.000 1.047 108 H CA -0.854 55.110 56.048 -0.140 0.000 1.435 108 H CB 1.586 31.194 29.762 -0.256 0.000 1.428 108 H HN 0.372 nan 8.280 nan 0.000 0.590 109 P HA -0.155 nan 4.420 nan 0.000 0.217 109 P C 1.342 178.563 177.300 -0.131 0.000 1.148 109 P CA 2.087 65.035 63.100 -0.254 0.000 0.828 109 P CB 0.021 31.536 31.700 -0.308 0.000 0.783 110 T N -3.838 110.674 114.554 -0.070 0.000 3.118 110 T HA 0.212 4.562 4.350 0.000 0.000 0.260 110 T C 0.893 175.585 174.700 -0.014 0.000 1.139 110 T CA 0.032 62.111 62.100 -0.036 0.000 1.085 110 T CB -0.775 67.891 68.868 -0.336 0.000 0.934 110 T HN 0.038 nan 8.240 nan 0.000 0.518 111 A N 1.514 124.321 122.820 -0.023 0.000 2.451 111 A HA 0.558 4.878 4.320 0.000 0.000 0.266 111 A C 0.126 177.704 177.584 -0.011 0.000 1.119 111 A CA -0.498 51.525 52.037 -0.024 0.000 0.786 111 A CB 0.210 19.183 19.000 -0.045 0.000 1.061 111 A HN 0.346 nan 8.150 nan 0.000 0.503 112 V N 5.054 124.974 119.914 0.009 0.000 2.385 112 V HA 0.287 4.407 4.120 0.000 0.000 0.269 112 V C -0.039 176.052 176.094 -0.006 0.000 1.043 112 V CA 0.218 62.522 62.300 0.006 0.000 0.906 112 V CB 0.479 32.317 31.823 0.026 0.000 0.995 112 V HN 0.677 nan 8.190 nan 0.000 0.467 113 I N 4.735 125.293 120.570 -0.020 0.000 2.418 113 I HA 0.373 4.543 4.170 0.000 0.000 0.287 113 I C 0.142 176.251 176.117 -0.012 0.000 1.008 113 I CA -0.677 60.613 61.300 -0.017 0.000 1.104 113 I CB 1.447 39.423 38.000 -0.040 0.000 1.264 113 I HN 0.573 nan 8.210 nan 0.000 0.438 114 H N 7.896 126.917 119.070 -0.083 0.000 2.897 114 H HA 0.097 4.653 4.556 0.000 0.000 0.347 114 H C -1.816 173.441 175.328 -0.118 0.000 1.068 114 H CA -0.924 55.064 56.048 -0.099 0.000 1.426 114 H CB 1.680 31.369 29.762 -0.122 0.000 1.410 114 H HN 0.357 nan 8.280 nan 0.000 0.597 115 P HA -0.153 nan 4.420 nan 0.000 0.217 115 P C 1.302 178.569 177.300 -0.055 0.000 1.148 115 P CA 2.216 65.220 63.100 -0.160 0.000 0.828 115 P CB 0.033 31.597 31.700 -0.227 0.000 0.783 116 T N -3.996 110.594 114.554 0.060 0.000 3.088 116 T HA 0.263 4.613 4.350 0.000 0.000 0.259 116 T C 0.940 175.531 174.700 -0.183 0.000 1.122 116 T CA 0.087 62.086 62.100 -0.168 0.000 1.095 116 T CB -0.641 67.841 68.868 -0.643 0.000 0.930 116 T HN 0.044 nan 8.240 nan 0.000 0.508 117 A N 1.172 123.939 122.820 -0.089 0.000 2.388 117 A HA 0.632 4.952 4.320 0.000 0.000 0.257 117 A C -0.058 177.482 177.584 -0.074 0.000 1.095 117 A CA -0.608 51.377 52.037 -0.086 0.000 0.791 117 A CB -0.076 18.884 19.000 -0.066 0.000 1.029 117 A HN 0.571 nan 8.150 nan 0.000 0.489 118 I N 3.277 123.796 120.570 -0.085 0.000 2.339 118 I HA 0.251 4.421 4.170 0.000 0.000 0.290 118 I C -0.659 175.308 176.117 -0.251 0.000 0.994 118 I CA -0.342 60.884 61.300 -0.123 0.000 1.191 118 I CB 1.206 39.183 38.000 -0.039 0.000 1.343 118 I HN 0.409 nan 8.210 nan 0.000 0.458 119 I N 6.379 126.838 120.570 -0.186 0.000 2.354 119 I HA 0.351 4.521 4.170 0.000 0.000 0.292 119 I C 0.509 176.523 176.117 -0.171 0.000 0.989 119 I CA -0.603 60.584 61.300 -0.187 0.000 1.188 119 I CB 1.148 39.074 38.000 -0.123 0.000 1.342 119 I HN 0.506 nan 8.210 nan 0.000 0.457 120 E N 4.116 124.203 120.200 -0.187 0.000 2.869 120 E HA 0.141 4.491 4.350 0.000 0.000 0.258 120 E C -0.245 176.302 176.600 -0.089 0.000 1.354 120 E CA -0.416 55.914 56.400 -0.115 0.000 1.065 120 E CB 0.765 30.416 29.700 -0.083 0.000 1.215 120 E HN 0.580 nan 8.360 nan 0.000 0.659 121 D N -0.958 119.400 120.400 -0.070 0.000 2.362 121 D HA -0.035 4.605 4.640 0.000 0.000 0.242 121 D C -0.362 175.910 176.300 -0.047 0.000 1.132 121 D CA -0.115 53.811 54.000 -0.123 0.000 0.907 121 D CB 0.373 41.088 40.800 -0.142 0.000 1.195 121 D HN 0.525 nan 8.370 nan 0.000 0.429 122 H N -2.325 116.722 119.070 -0.039 0.000 2.776 122 H HA -0.188 4.368 4.556 0.000 0.000 0.300 122 H C 0.147 175.449 175.328 -0.043 0.000 1.161 122 H CA 0.612 56.639 56.048 -0.034 0.000 1.147 122 H CB -1.664 28.077 29.762 -0.034 0.000 1.366 122 H HN 0.472 nan 8.280 nan 0.000 0.397 123 V N -2.175 117.755 119.914 0.027 0.000 2.863 123 V HA 0.535 4.655 4.120 0.000 0.000 0.307 123 V C 0.571 176.658 176.094 -0.011 0.000 1.061 123 V CA -0.352 61.943 62.300 -0.009 0.000 1.024 123 V CB 2.159 33.948 31.823 -0.057 0.000 1.049 123 V HN 0.413 nan 8.190 nan 0.000 0.471 124 C N 6.193 125.469 119.300 -0.040 0.000 2.344 124 C HA 0.714 5.175 4.460 0.000 0.000 0.326 124 C C -0.448 174.413 174.990 -0.215 0.000 1.201 124 C CA -0.598 58.378 59.018 -0.071 0.000 1.410 124 C CB -1.182 26.575 27.740 0.028 0.000 2.070 124 C HN 0.870 nan 8.230 nan 0.000 0.445 125 I N 6.010 126.486 120.570 -0.156 0.000 2.355 125 I HA 0.379 4.549 4.170 0.000 0.000 0.288 125 I C 0.316 176.341 176.117 -0.154 0.000 0.999 125 I CA -0.119 61.070 61.300 -0.186 0.000 1.163 125 I CB 1.329 39.255 38.000 -0.123 0.000 1.316 125 I HN 0.629 nan 8.210 nan 0.000 0.454 126 E N 7.155 127.220 120.200 -0.224 0.000 2.345 126 E HA 0.283 4.633 4.350 0.000 0.000 0.259 126 E C -2.259 174.145 176.600 -0.328 0.000 1.117 126 E CA -1.802 54.465 56.400 -0.221 0.000 0.913 126 E CB 0.581 30.171 29.700 -0.183 0.000 1.057 126 E HN 0.278 nan 8.360 nan 0.000 0.432 127 P HA -0.178 nan 4.420 nan 0.000 0.261 127 P C -0.736 176.267 177.300 -0.494 0.000 1.165 127 P CA 1.150 63.656 63.100 -0.990 0.000 0.759 127 P CB -0.104 30.684 31.700 -1.520 0.000 0.772 128 Y N -1.528 118.669 120.300 -0.171 0.000 4.841 128 Y HA -0.293 4.257 4.550 0.000 0.000 0.242 128 Y C 1.065 176.914 175.900 -0.085 0.000 1.002 128 Y CA -0.019 58.018 58.100 -0.105 0.000 2.011 128 Y CB -2.083 36.313 38.460 -0.108 0.000 1.554 128 Y HN 0.520 nan 8.280 nan 0.000 0.618 129 A N 0.599 123.421 122.820 0.003 0.000 2.386 129 A HA 0.572 4.892 4.320 0.000 0.000 0.248 129 A C 0.092 177.678 177.584 0.003 0.000 1.082 129 A CA 0.098 52.125 52.037 -0.015 0.000 0.789 129 A CB 0.538 19.493 19.000 -0.075 0.000 1.025 129 A HN 0.269 nan 8.150 nan 0.000 0.490 130 V N 2.652 122.567 119.914 0.002 0.000 2.483 130 V HA 0.390 4.510 4.120 0.000 0.000 0.297 130 V C -0.537 175.555 176.094 -0.004 0.000 1.027 130 V CA -0.491 61.814 62.300 0.008 0.000 0.855 130 V CB 1.526 33.360 31.823 0.019 0.000 0.995 130 V HN 0.629 nan 8.190 nan 0.000 0.424 131 V N 4.036 123.947 119.914 -0.006 0.000 2.357 131 V HA 0.379 4.500 4.120 0.000 0.000 0.284 131 V C 0.289 176.383 176.094 -0.000 0.000 1.018 131 V CA -0.412 61.879 62.300 -0.015 0.000 0.841 131 V CB 1.347 33.150 31.823 -0.033 0.000 0.991 131 V HN 0.996 nan 8.190 nan 0.000 0.437 132 C N 3.590 122.873 119.300 -0.027 0.000 2.411 132 C HA 0.381 4.841 4.460 0.000 0.000 0.358 132 C C 0.871 175.733 174.990 -0.214 0.000 1.349 132 C CA -0.816 58.158 59.018 -0.074 0.000 2.326 132 C CB 0.689 28.388 27.740 -0.068 0.000 2.166 132 C HN 0.982 nan 8.230 nan 0.000 0.609 133 Q N 0.986 120.471 119.800 -0.526 0.000 2.304 133 Q HA -0.032 4.308 4.340 0.000 0.000 0.301 133 Q C -0.035 175.624 176.000 -0.569 0.000 1.063 133 Q CA 0.564 55.824 55.803 -0.904 0.000 0.947 133 Q CB -0.095 28.018 28.738 -1.041 0.000 1.201 133 Q HN 0.867 nan 8.270 nan 0.000 0.389 134 H N -0.758 118.048 119.070 -0.441 0.000 2.776 134 H HA -0.209 4.347 4.556 0.000 0.000 0.300 134 H C -0.358 174.783 175.328 -0.312 0.000 1.161 134 H CA 0.885 56.671 56.048 -0.437 0.000 1.147 134 H CB -1.750 27.483 29.762 -0.881 0.000 1.366 134 H HN 0.793 nan 8.280 nan 0.000 0.397 135 A N 0.700 123.444 122.820 -0.125 0.000 2.316 135 A HA 0.439 4.759 4.320 0.000 0.000 0.284 135 A C 0.210 177.809 177.584 0.026 0.000 1.115 135 A CA -0.406 51.610 52.037 -0.036 0.000 0.812 135 A CB 0.963 19.935 19.000 -0.047 0.000 1.064 135 A HN 0.450 nan 8.150 nan 0.000 0.489 136 H N 1.797 120.856 119.070 -0.018 0.000 2.511 136 H HA 0.515 5.071 4.556 0.000 0.000 0.328 136 H C -1.604 173.717 175.328 -0.013 0.000 1.044 136 H CA -0.292 55.751 56.048 -0.010 0.000 1.212 136 H CB 1.351 31.116 29.762 0.006 0.000 1.428 136 H HN 0.327 nan 8.280 nan 0.000 0.483 137 V N 5.309 125.063 119.914 -0.266 0.000 2.370 137 V HA 0.314 4.434 4.120 0.000 0.000 0.283 137 V C 1.184 177.172 176.094 -0.177 0.000 1.023 137 V CA -0.546 61.669 62.300 -0.140 0.000 0.857 137 V CB 1.271 33.018 31.823 -0.127 0.000 0.985 137 V HN 0.904 nan 8.190 nan 0.000 0.443 138 G N 2.774 111.577 108.800 0.005 0.000 2.653 138 G HA2 0.298 4.258 3.960 0.000 0.000 0.265 138 G HA3 0.298 4.258 3.960 0.000 0.000 0.265 138 G C 0.273 175.165 174.900 -0.014 0.000 1.237 138 G CA -0.134 45.002 45.100 0.061 0.000 0.946 138 G HN 0.770 nan 8.290 nan 0.000 0.522 139 S N -1.042 114.659 115.700 0.003 0.000 2.531 139 S HA 0.404 4.874 4.470 0.000 0.000 0.279 139 S C 1.134 175.636 174.600 -0.165 0.000 1.305 139 S CA 0.896 59.073 58.200 -0.039 0.000 1.058 139 S CB 0.262 63.465 63.200 0.006 0.000 0.899 139 S HN 2.290 nan 8.310 nan 0.000 0.493 140 A N 2.771 125.509 122.820 -0.137 0.000 2.905 140 A HA -0.167 4.153 4.320 0.000 0.000 0.260 140 A C 0.597 178.092 177.584 -0.149 0.000 1.398 140 A CA 0.561 52.460 52.037 -0.230 0.000 0.840 140 A CB -2.683 15.895 19.000 -0.703 0.000 1.059 140 A HN 0.849 nan 8.150 nan 0.000 0.647 141 C N -0.101 119.158 119.300 -0.068 0.000 2.388 141 C HA 0.618 5.078 4.460 0.000 0.000 0.362 141 C C 0.582 175.568 174.990 -0.006 0.000 1.266 141 C CA 0.245 59.252 59.018 -0.019 0.000 2.028 141 C CB 0.174 27.895 27.740 -0.032 0.000 2.440 141 C HN 0.672 nan 8.230 nan 0.000 0.547 142 H N 3.766 122.752 119.070 -0.140 0.000 2.511 142 H HA 0.598 5.154 4.556 0.000 0.000 0.328 142 H C -0.701 174.412 175.328 -0.359 0.000 1.044 142 H CA -0.527 55.346 56.048 -0.291 0.000 1.212 142 H CB 0.398 29.852 29.762 -0.513 0.000 1.428 142 H HN 0.512 nan 8.280 nan 0.000 0.483 143 I N 5.416 125.619 120.570 -0.611 0.000 2.382 143 I HA 0.305 4.475 4.170 0.000 0.000 0.286 143 I C 1.005 176.817 176.117 -0.508 0.000 1.002 143 I CA -0.355 60.703 61.300 -0.404 0.000 1.135 143 I CB 1.111 38.973 38.000 -0.229 0.000 1.288 143 I HN 0.778 nan 8.210 nan 0.000 0.448 144 G N 4.230 112.842 108.800 -0.314 0.000 2.580 144 G HA2 0.381 4.341 3.960 0.000 0.000 0.278 144 G HA3 0.381 4.341 3.960 0.000 0.000 0.278 144 G C -0.109 174.736 174.900 -0.092 0.000 1.212 144 G CA -0.355 44.647 45.100 -0.164 0.000 0.939 144 G HN 0.622 nan 8.290 nan 0.000 0.513 145 S N -0.763 114.916 115.700 -0.035 0.000 2.552 145 S HA 0.360 4.830 4.470 0.000 0.000 0.289 145 S C 1.539 176.141 174.600 0.004 0.000 1.304 145 S CA 0.524 58.699 58.200 -0.041 0.000 1.063 145 S CB 0.880 64.067 63.200 -0.021 0.000 0.848 145 S HN 2.017 nan 8.310 nan 0.000 0.499 146 G N 2.406 111.218 108.800 0.021 0.000 2.200 146 G HA2 -0.301 3.660 3.960 0.000 0.000 0.267 146 G HA3 -0.301 3.660 3.960 0.000 0.000 0.267 146 G C 0.232 175.143 174.900 0.019 0.000 0.993 146 G CA 0.481 45.604 45.100 0.038 0.000 0.701 146 G HN 0.734 nan 8.290 nan 0.000 0.524 147 S N -1.428 114.274 115.700 0.003 0.000 2.603 147 S HA 0.581 5.051 4.470 0.000 0.000 0.268 147 S C 0.333 174.931 174.600 -0.003 0.000 1.317 147 S CA -0.232 57.968 58.200 0.001 0.000 1.012 147 S CB 2.173 65.364 63.200 -0.014 0.000 0.926 147 S HN 0.609 nan 8.310 nan 0.000 0.539 148 V N 3.129 123.045 119.914 0.004 0.000 2.588 148 V HA 0.417 4.537 4.120 0.000 0.000 0.304 148 V C -0.887 175.210 176.094 0.004 0.000 1.042 148 V CA -0.660 61.643 62.300 0.005 0.000 0.877 148 V CB 1.680 33.511 31.823 0.013 0.000 0.996 148 V HN 0.655 nan 8.190 nan 0.000 0.425 149 I N 4.450 125.019 120.570 -0.003 0.000 2.371 149 I HA 0.428 4.598 4.170 0.000 0.000 0.282 149 I C 0.964 177.082 176.117 0.001 0.000 1.031 149 I CA -0.056 61.244 61.300 -0.001 0.000 1.180 149 I CB 0.891 38.884 38.000 -0.012 0.000 1.336 149 I HN 0.687 nan 8.210 nan 0.000 0.467 150 G N 4.260 113.071 108.800 0.017 0.000 2.684 150 G HA2 0.405 4.366 3.960 0.000 0.000 0.255 150 G HA3 0.405 4.366 3.960 0.000 0.000 0.255 150 G C 0.235 175.150 174.900 0.025 0.000 1.219 150 G CA -0.359 44.756 45.100 0.025 0.000 0.901 150 G HN 0.782 nan 8.290 nan 0.000 0.548 151 A N -1.016 121.831 122.820 0.046 0.000 2.546 151 A HA 0.394 4.714 4.320 0.000 0.000 0.243 151 A C 0.278 177.973 177.584 0.184 0.000 1.063 151 A CA 0.543 52.615 52.037 0.059 0.000 0.757 151 A CB -0.613 18.497 19.000 0.183 0.000 0.991 151 A HN 1.347 nan 8.150 nan 0.000 0.503 152 Y N 0.389 120.716 120.300 0.045 0.000 4.851 152 Y HA -0.243 4.308 4.550 0.000 0.000 0.235 152 Y C 1.051 176.974 175.900 0.039 0.000 0.998 152 Y CA 1.083 59.213 58.100 0.050 0.000 1.980 152 Y CB -2.111 36.362 38.460 0.021 0.000 1.561 152 Y HN 0.566 nan 8.280 nan 0.000 0.585 153 S N 0.534 116.301 115.700 0.111 0.000 2.562 153 S HA 0.569 5.040 4.470 0.000 0.000 0.275 153 S C 0.495 175.141 174.600 0.077 0.000 1.281 153 S CA -0.079 58.171 58.200 0.085 0.000 1.045 153 S CB 1.303 64.540 63.200 0.061 0.000 0.962 153 S HN 0.327 nan 8.310 nan 0.000 0.503 154 T N -0.682 113.917 114.554 0.075 0.000 2.841 154 T HA 0.674 5.024 4.350 0.000 0.000 0.283 154 T C -0.817 173.930 174.700 0.080 0.000 1.000 154 T CA -0.769 61.390 62.100 0.098 0.000 0.977 154 T CB 1.079 69.990 68.868 0.071 0.000 0.979 154 T HN 0.231 nan 8.240 nan 0.000 0.446 155 V N 2.761 122.737 119.914 0.104 0.000 2.325 155 V HA 0.644 4.764 4.120 0.000 0.000 0.280 155 V C 1.151 177.303 176.094 0.097 0.000 1.016 155 V CA -0.815 61.530 62.300 0.075 0.000 0.818 155 V CB 0.935 32.783 31.823 0.042 0.000 1.019 155 V HN 1.265 nan 8.190 nan 0.000 0.434 156 G N 3.609 112.458 108.800 0.081 0.000 2.630 156 G HA2 0.270 4.230 3.960 0.000 0.000 0.236 156 G HA3 0.270 4.230 3.960 0.000 0.000 0.236 156 G C 0.237 175.190 174.900 0.088 0.000 1.248 156 G CA -0.281 44.870 45.100 0.084 0.000 0.844 156 G HN 0.963 nan 8.290 nan 0.000 0.588 157 E N -0.777 119.479 120.200 0.093 0.000 2.467 157 E HA -0.041 4.309 4.350 0.000 0.000 0.264 157 E C 0.137 176.821 176.600 0.141 0.000 1.020 157 E CA 0.363 56.809 56.400 0.076 0.000 0.945 157 E CB 0.045 29.806 29.700 0.102 0.000 0.942 157 E HN 0.760 nan 8.360 nan 0.000 0.449 158 H N -0.314 118.798 119.070 0.070 0.000 3.366 158 H HA -0.178 4.378 4.556 0.000 0.000 0.233 158 H C -0.577 174.808 175.328 0.095 0.000 1.102 158 H CA 1.036 57.129 56.048 0.075 0.000 1.184 158 H CB -1.526 28.270 29.762 0.055 0.000 1.216 158 H HN 0.478 nan 8.280 nan 0.000 0.317 159 S N -0.273 115.520 115.700 0.154 0.000 2.576 159 S HA 0.314 4.784 4.470 0.000 0.000 0.276 159 S C -0.218 174.485 174.600 0.171 0.000 1.339 159 S CA -0.434 57.854 58.200 0.147 0.000 1.039 159 S CB 1.140 64.400 63.200 0.099 0.000 0.902 159 S HN 0.340 nan 8.310 nan 0.000 0.516 160 Y N 1.844 122.172 120.300 0.048 0.000 2.331 160 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 160 Y C -1.017 174.886 175.900 0.004 0.000 0.960 160 Y CA -0.790 57.318 58.100 0.015 0.000 1.130 160 Y CB 0.691 39.104 38.460 -0.079 0.000 1.164 160 Y HN 0.540 nan 8.280 nan 0.000 0.458 161 I N 6.242 126.722 120.570 -0.149 0.000 2.418 161 I HA 0.283 4.453 4.170 0.000 0.000 0.287 161 I C -0.548 175.513 176.117 -0.093 0.000 1.008 161 I CA -0.656 60.626 61.300 -0.031 0.000 1.104 161 I CB 1.370 39.360 38.000 -0.017 0.000 1.264 161 I HN 0.690 nan 8.210 nan 0.000 0.438 162 H N 5.943 125.088 119.070 0.125 0.000 2.597 162 H HA 0.255 4.811 4.556 0.000 0.000 0.370 162 H C -2.232 173.145 175.328 0.082 0.000 1.281 162 H CA -0.965 55.174 56.048 0.152 0.000 1.422 162 H CB 0.256 30.132 29.762 0.190 0.000 1.524 162 H HN 0.301 nan 8.280 nan 0.000 0.607 163 P HA -0.115 nan 4.420 nan 0.000 0.266 163 P C -0.356 177.004 177.300 0.099 0.000 1.180 163 P CA 0.598 63.776 63.100 0.129 0.000 0.765 163 P CB 0.303 32.085 31.700 0.137 0.000 0.806 164 R N 0.431 120.968 120.500 0.061 0.000 3.109 164 R HA -0.159 4.182 4.340 0.000 0.000 0.241 164 R C -1.003 175.327 176.300 0.051 0.000 0.882 164 R CA 0.286 56.414 56.100 0.047 0.000 0.604 164 R CB -1.750 28.575 30.300 0.041 0.000 1.040 164 R HN 0.180 nan 8.270 nan 0.000 0.480 165 V N 1.129 121.075 119.914 0.053 0.000 2.617 165 V HA 0.400 4.520 4.120 0.000 0.000 0.298 165 V C 0.419 176.534 176.094 0.034 0.000 1.048 165 V CA -0.583 61.747 62.300 0.050 0.000 0.964 165 V CB 2.049 33.910 31.823 0.063 0.000 1.004 165 V HN 0.051 nan 8.190 nan 0.000 0.466 166 V N 5.557 125.491 119.914 0.032 0.000 2.357 166 V HA 0.418 4.538 4.120 0.000 0.000 0.284 166 V C -0.295 175.817 176.094 0.030 0.000 1.018 166 V CA -0.407 61.910 62.300 0.028 0.000 0.841 166 V CB 1.476 33.314 31.823 0.026 0.000 0.991 166 V HN 0.562 nan 8.190 nan 0.000 0.437 167 I N 5.978 126.564 120.570 0.028 0.000 2.337 167 I HA 0.436 4.606 4.170 0.000 0.000 0.285 167 I C 0.851 176.988 176.117 0.034 0.000 1.041 167 I CA -0.333 60.985 61.300 0.031 0.000 1.199 167 I CB 0.861 38.878 38.000 0.028 0.000 1.370 167 I HN 0.546 nan 8.210 nan 0.000 0.470 168 R N 3.780 124.303 120.500 0.039 0.000 2.995 168 R HA 0.068 4.408 4.340 0.000 0.000 0.287 168 R C 0.807 177.140 176.300 0.056 0.000 1.168 168 R CA -0.332 55.795 56.100 0.046 0.000 1.183 168 R CB 0.578 30.907 30.300 0.049 0.000 1.157 168 R HN 0.585 nan 8.270 nan 0.000 0.577 169 E N 1.457 121.698 120.200 0.069 0.000 2.425 169 E HA -0.088 4.263 4.350 0.000 0.000 0.258 169 E C -0.346 176.310 176.600 0.094 0.000 1.151 169 E CA -0.134 56.323 56.400 0.095 0.000 0.958 169 E CB 0.349 30.114 29.700 0.110 0.000 0.968 169 E HN 0.423 nan 8.360 nan 0.000 0.451 170 R N -1.030 119.545 120.500 0.125 0.000 3.502 170 R HA -0.141 4.199 4.340 0.000 0.000 0.266 170 R C -0.663 175.672 176.300 0.058 0.000 1.077 170 R CA 0.735 56.893 56.100 0.095 0.000 0.718 170 R CB -1.978 28.358 30.300 0.060 0.000 1.120 170 R HN 0.380 nan 8.270 nan 0.000 0.457 171 V N 0.945 120.893 119.914 0.057 0.000 2.483 171 V HA 0.362 4.482 4.120 0.000 0.000 0.295 171 V C 0.550 176.660 176.094 0.026 0.000 1.035 171 V CA -0.310 62.010 62.300 0.033 0.000 0.896 171 V CB 2.071 33.916 31.823 0.036 0.000 0.986 171 V HN 0.344 nan 8.190 nan 0.000 0.447 172 S N 5.321 121.022 115.700 0.002 0.000 2.530 172 S HA 0.658 5.128 4.470 0.000 0.000 0.322 172 S C -0.888 173.715 174.600 0.005 0.000 1.085 172 S CA -0.717 57.485 58.200 0.003 0.000 1.096 172 S CB 1.007 64.195 63.200 -0.020 0.000 0.988 172 S HN 0.384 nan 8.310 nan 0.000 0.466 173 I N 3.666 124.249 120.570 0.022 0.000 2.353 173 I HA 0.428 4.598 4.170 0.000 0.000 0.293 173 I C 1.372 177.506 176.117 0.028 0.000 0.992 173 I CA -0.129 61.187 61.300 0.026 0.000 1.268 173 I CB 0.726 38.749 38.000 0.038 0.000 1.387 173 I HN 0.915 nan 8.210 nan 0.000 0.478 174 G N 6.762 115.576 108.800 0.023 0.000 2.580 174 G HA2 0.216 4.176 3.960 0.000 0.000 0.225 174 G HA3 0.216 4.176 3.960 0.000 0.000 0.225 174 G C -0.014 174.913 174.900 0.046 0.000 1.521 174 G CA -0.442 44.673 45.100 0.025 0.000 1.068 174 G HN 0.563 nan 8.290 nan 0.000 0.564 175 K N -0.381 120.048 120.400 0.049 0.000 2.123 175 K HA 0.475 4.795 4.320 0.000 0.000 0.259 175 K C -0.070 176.577 176.600 0.078 0.000 0.960 175 K CA -0.677 55.656 56.287 0.076 0.000 0.872 175 K CB 1.724 34.270 32.500 0.076 0.000 1.079 175 K HN 0.449 nan 8.250 nan 0.000 0.440 176 R N -0.316 120.253 120.500 0.114 0.000 3.516 176 R HA -0.155 4.185 4.340 0.000 0.000 0.271 176 R C -0.742 175.609 176.300 0.085 0.000 1.098 176 R CA 0.052 56.215 56.100 0.104 0.000 0.732 176 R CB -1.780 28.555 30.300 0.058 0.000 1.152 176 R HN 0.272 nan 8.270 nan 0.000 0.455 177 V N 1.566 121.537 119.914 0.095 0.000 2.481 177 V HA 0.426 4.546 4.120 0.000 0.000 0.286 177 V C 0.759 176.926 176.094 0.121 0.000 1.042 177 V CA -0.352 62.000 62.300 0.085 0.000 0.928 177 V CB 1.791 33.654 31.823 0.068 0.000 0.986 177 V HN 0.150 nan 8.190 nan 0.000 0.462 178 I N 5.632 126.274 120.570 0.120 0.000 2.404 178 I HA 0.517 4.688 4.170 0.000 0.000 0.293 178 I C -0.635 175.588 176.117 0.178 0.000 0.992 178 I CA -0.319 61.087 61.300 0.176 0.000 1.149 178 I CB 1.702 39.794 38.000 0.152 0.000 1.315 178 I HN 0.408 nan 8.210 nan 0.000 0.446 179 I N 5.714 126.428 120.570 0.240 0.000 2.439 179 I HA 0.256 4.426 4.170 0.000 0.000 0.285 179 I C -0.143 176.163 176.117 0.315 0.000 1.021 179 I CA -0.779 60.643 61.300 0.204 0.000 1.091 179 I CB 1.519 39.601 38.000 0.138 0.000 1.242 179 I HN 0.489 nan 8.210 nan 0.000 0.439 180 Q N 5.986 125.900 119.800 0.190 0.000 2.396 180 Q HA 0.364 4.704 4.340 0.000 0.000 0.221 180 Q C -2.304 173.749 176.000 0.088 0.000 1.025 180 Q CA -1.609 54.240 55.803 0.076 0.000 0.946 180 Q CB 0.289 29.008 28.738 -0.032 0.000 1.224 180 Q HN 0.262 nan 8.270 nan 0.000 0.539 181 P HA 0.065 nan 4.420 nan 0.000 0.269 181 P C 0.468 177.795 177.300 0.044 0.000 1.209 181 P CA 0.814 63.957 63.100 0.071 0.000 0.776 181 P CB 0.388 32.114 31.700 0.043 0.000 0.876 182 G N 0.830 109.659 108.800 0.049 0.000 2.225 182 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 182 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 182 G C 0.464 175.383 174.900 0.031 0.000 0.988 182 G CA 0.043 45.163 45.100 0.033 0.000 0.625 182 G HN 0.852 nan 8.290 nan 0.000 0.527 183 A N -0.048 122.796 122.820 0.040 0.000 2.511 183 A HA 0.555 4.875 4.320 0.000 0.000 0.242 183 A C 0.420 178.024 177.584 0.032 0.000 1.069 183 A CA 0.871 52.930 52.037 0.036 0.000 0.763 183 A CB 0.726 19.754 19.000 0.047 0.000 1.001 183 A HN 1.206 nan 8.150 nan 0.000 0.498 184 V N 4.663 124.592 119.914 0.024 0.000 2.409 184 V HA 0.352 4.473 4.120 0.000 0.000 0.291 184 V C -0.439 175.669 176.094 0.023 0.000 1.020 184 V CA -0.421 61.893 62.300 0.024 0.000 0.848 184 V CB 1.257 33.091 31.823 0.019 0.000 0.990 184 V HN 0.672 nan 8.190 nan 0.000 0.430 185 I N 3.998 124.585 120.570 0.027 0.000 2.410 185 I HA 0.600 4.771 4.170 0.000 0.000 0.286 185 I C 0.913 177.049 176.117 0.031 0.000 1.009 185 I CA -0.201 61.115 61.300 0.027 0.000 1.111 185 I CB 0.855 38.873 38.000 0.029 0.000 1.262 185 I HN 0.874 nan 8.210 nan 0.000 0.443 186 G N 4.387 113.206 108.800 0.032 0.000 2.164 186 G HA2 -0.195 3.765 3.960 0.000 0.000 0.212 186 G HA3 -0.195 3.765 3.960 0.000 0.000 0.212 186 G C 0.174 175.098 174.900 0.040 0.000 1.031 186 G CA 0.133 45.257 45.100 0.040 0.000 0.730 186 G HN 0.752 nan 8.290 nan 0.000 0.501 187 S N -1.146 114.573 115.700 0.031 0.000 2.614 187 S HA 0.567 5.037 4.470 0.000 0.000 0.265 187 S C 0.999 175.609 174.600 0.016 0.000 1.303 187 S CA -0.257 57.960 58.200 0.029 0.000 1.000 187 S CB 1.463 64.678 63.200 0.025 0.000 0.935 187 S HN 0.831 nan 8.310 nan 0.000 0.551 188 C N 2.081 121.390 119.300 0.015 0.000 2.653 188 C HA 0.541 5.001 4.460 0.000 0.000 0.421 188 C C 1.587 176.468 174.990 -0.182 0.000 1.334 188 C CA -0.393 58.593 59.018 -0.055 0.000 1.885 188 C CB -1.125 26.644 27.740 0.049 0.000 2.645 188 C HN 0.981 nan 8.230 nan 0.000 0.601 189 G N 1.576 110.010 108.800 -0.610 0.000 2.491 189 G HA2 0.325 4.285 3.960 0.000 0.000 0.242 189 G HA3 0.325 4.285 3.960 0.000 0.000 0.242 189 G C -0.426 174.264 174.900 -0.349 0.000 1.266 189 G CA -0.311 44.493 45.100 -0.493 0.000 0.844 189 G HN 0.722 nan 8.290 nan 0.000 0.571 190 F N 2.588 122.543 119.950 0.007 0.000 2.652 190 F HA 0.479 5.006 4.527 0.000 0.000 0.352 190 F C 0.855 176.733 175.800 0.130 0.000 1.259 190 F CA -0.579 57.484 58.000 0.104 0.000 1.249 190 F CB 0.048 39.145 39.000 0.163 0.000 1.628 190 F HN 0.406 nan 8.300 nan 0.000 0.654 191 G N 3.808 112.438 108.800 -0.284 0.000 2.557 191 G HA2 0.498 4.459 3.960 0.000 0.000 0.310 191 G HA3 0.498 4.459 3.960 0.000 0.000 0.310 191 G C -1.948 172.550 174.900 -0.670 0.000 1.328 191 G CA -0.334 44.620 45.100 -0.244 0.000 0.945 191 G HN 0.368 nan 8.290 nan 0.000 0.494 192 Y N 0.606 120.857 120.300 -0.083 0.000 2.553 192 Y HA 0.571 5.122 4.550 0.000 0.000 0.347 192 Y C -0.214 175.679 175.900 -0.013 0.000 1.019 192 Y CA -1.037 57.029 58.100 -0.056 0.000 1.032 192 Y CB 2.807 41.190 38.460 -0.128 0.000 1.284 192 Y HN 0.360 nan 8.280 nan 0.000 0.466 193 V N 1.906 121.926 119.914 0.175 0.000 2.357 193 V HA 0.331 4.451 4.120 0.000 0.000 0.284 193 V C -0.444 175.748 176.094 0.164 0.000 1.018 193 V CA -0.767 61.604 62.300 0.119 0.000 0.841 193 V CB 1.522 33.372 31.823 0.046 0.000 0.991 193 V HN 0.838 nan 8.190 nan 0.000 0.437 194 T N 4.314 118.970 114.554 0.169 0.000 2.761 194 T HA 0.274 4.624 4.350 0.000 0.000 0.296 194 T C 0.563 175.283 174.700 0.033 0.000 0.934 194 T CA -0.197 62.006 62.100 0.171 0.000 1.091 194 T CB 0.735 69.740 68.868 0.229 0.000 0.896 194 T HN 0.884 nan 8.240 nan 0.000 0.515 195 S N 2.633 118.311 115.700 -0.036 0.000 2.624 195 S HA 0.453 4.923 4.470 0.000 0.000 0.263 195 S C 1.866 176.377 174.600 -0.148 0.000 1.287 195 S CA -0.430 57.697 58.200 -0.123 0.000 0.990 195 S CB 0.657 63.746 63.200 -0.186 0.000 0.950 195 S HN 0.737 nan 8.310 nan 0.000 0.561 196 A N 0.585 123.254 122.820 -0.251 0.000 1.978 196 A HA 0.024 4.345 4.320 0.000 0.000 0.220 196 A C 1.426 178.971 177.584 -0.066 0.000 1.170 196 A CA 1.139 53.058 52.037 -0.196 0.000 0.636 196 A CB -1.112 17.740 19.000 -0.247 0.000 0.810 196 A HN 0.841 nan 8.150 nan 0.000 0.448 197 F N -0.361 119.573 119.950 -0.028 0.000 2.725 197 F HA 0.351 4.878 4.527 0.000 0.000 0.303 197 F C 1.714 177.473 175.800 -0.069 0.000 1.167 197 F CA 0.184 58.160 58.000 -0.039 0.000 1.403 197 F CB -0.260 38.718 39.000 -0.036 0.000 1.077 197 F HN 0.342 nan 8.300 nan 0.000 0.537 198 G N 0.951 109.766 108.800 0.024 0.000 2.160 198 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 198 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 198 G C -0.127 174.589 174.900 -0.305 0.000 1.008 198 G CA -0.365 44.689 45.100 -0.077 0.000 0.724 198 G HN 0.454 nan 8.290 nan 0.000 0.514 199 Q N 0.147 119.800 119.800 -0.245 0.000 2.245 199 Q HA 0.471 4.811 4.340 0.000 0.000 0.256 199 Q C -0.592 175.236 176.000 -0.286 0.000 0.942 199 Q CA -0.769 54.843 55.803 -0.318 0.000 0.896 199 Q CB 1.311 29.993 28.738 -0.092 0.000 1.272 199 Q HN 0.515 nan 8.270 nan 0.000 0.442 200 H N 1.935 120.998 119.070 -0.013 0.000 2.556 200 H HA 0.266 4.822 4.556 0.000 0.000 0.310 200 H C -0.425 174.975 175.328 0.119 0.000 1.057 200 H CA -0.399 55.643 56.048 -0.010 0.000 1.264 200 H CB 0.961 30.571 29.762 -0.253 0.000 1.404 200 H HN 0.185 nan 8.280 nan 0.000 0.462 201 K N 2.686 123.270 120.400 0.307 0.000 2.211 201 K HA 0.089 4.409 4.320 0.000 0.000 0.275 201 K C -0.432 176.380 176.600 0.353 0.000 1.024 201 K CA -0.819 55.623 56.287 0.260 0.000 0.887 201 K CB 0.831 33.405 32.500 0.123 0.000 1.084 201 K HN 0.628 nan 8.250 nan 0.000 0.463 202 H N 3.702 122.887 119.070 0.191 0.000 2.886 202 H HA 0.112 4.668 4.556 0.000 0.000 0.329 202 H C -0.610 174.653 175.328 -0.108 0.000 1.044 202 H CA 0.266 56.294 56.048 -0.033 0.000 1.456 202 H CB 0.212 30.000 29.762 0.043 0.000 1.464 202 H HN 0.370 nan 8.280 nan 0.000 0.573 203 L N 5.993 126.880 121.223 -0.560 0.000 2.264 203 L HA 0.272 4.612 4.340 0.000 0.000 0.287 203 L C 0.434 176.872 176.870 -0.719 0.000 1.039 203 L CA -0.725 53.812 54.840 -0.506 0.000 0.829 203 L CB 0.752 42.580 42.059 -0.385 0.000 1.211 203 L HN 0.517 nan 8.230 nan 0.000 0.427 204 K N 3.475 123.532 120.400 -0.572 0.000 2.466 204 K HA 0.031 4.351 4.320 0.000 0.000 0.278 204 K C -0.212 176.255 176.600 -0.222 0.000 1.048 204 K CA 0.171 56.244 56.287 -0.357 0.000 1.088 204 K CB 0.101 32.503 32.500 -0.163 0.000 0.884 204 K HN 0.466 nan 8.250 nan 0.000 0.478 205 H N 4.275 123.239 119.070 -0.176 0.000 2.705 205 H HA 0.087 4.643 4.556 0.000 0.000 0.291 205 H C 0.382 175.689 175.328 -0.035 0.000 1.085 205 H CA -0.122 55.870 56.048 -0.095 0.000 1.357 205 H CB 0.644 30.368 29.762 -0.063 0.000 1.419 205 H HN 0.381 nan 8.280 nan 0.000 0.462 206 L N 3.402 124.636 121.223 0.018 0.000 3.017 206 L HA 0.244 4.584 4.340 0.000 0.000 0.255 206 L C 1.376 178.276 176.870 0.050 0.000 1.247 206 L CA -0.310 54.549 54.840 0.033 0.000 1.038 206 L CB 0.483 42.545 42.059 0.005 0.000 1.380 206 L HN 0.568 nan 8.230 nan 0.000 0.548 207 G N 0.220 109.056 108.800 0.059 0.000 2.525 207 G HA2 0.409 4.369 3.960 0.000 0.000 0.287 207 G HA3 0.409 4.369 3.960 0.000 0.000 0.287 207 G C -0.229 174.759 174.900 0.147 0.000 1.350 207 G CA -0.373 44.775 45.100 0.080 0.000 1.039 207 G HN 0.081 nan 8.290 nan 0.000 0.513 208 K N -1.814 118.744 120.400 0.263 0.000 2.316 208 K HA 0.647 4.967 4.320 0.000 0.000 0.234 208 K C -1.351 175.318 176.600 0.116 0.000 1.054 208 K CA -0.799 55.585 56.287 0.161 0.000 0.879 208 K CB 2.358 34.892 32.500 0.057 0.000 1.252 208 K HN 0.175 nan 8.250 nan 0.000 0.471 209 V N 2.081 122.022 119.914 0.045 0.000 2.444 209 V HA 0.321 4.442 4.120 0.000 0.000 0.294 209 V C -0.882 175.201 176.094 -0.018 0.000 1.022 209 V CA -0.816 61.501 62.300 0.027 0.000 0.850 209 V CB 1.335 33.176 31.823 0.030 0.000 0.992 209 V HN 0.519 nan 8.190 nan 0.000 0.426 210 I N 6.188 126.738 120.570 -0.033 0.000 2.312 210 I HA 0.414 4.584 4.170 0.000 0.000 0.290 210 I C -0.349 175.753 176.117 -0.024 0.000 1.008 210 I CA 0.012 61.281 61.300 -0.052 0.000 1.226 210 I CB 1.268 39.215 38.000 -0.089 0.000 1.371 210 I HN 0.333 nan 8.210 nan 0.000 0.468 211 I N 6.846 127.406 120.570 -0.017 0.000 2.354 211 I HA 0.350 4.520 4.170 0.000 0.000 0.286 211 I C 0.604 176.713 176.117 -0.013 0.000 1.007 211 I CA -0.489 60.805 61.300 -0.011 0.000 1.167 211 I CB 0.742 38.745 38.000 0.003 0.000 1.320 211 I HN 0.602 nan 8.210 nan 0.000 0.458 212 E N 3.562 123.747 120.200 -0.024 0.000 2.622 212 E HA 0.134 4.484 4.350 0.000 0.000 0.255 212 E C -0.565 176.023 176.600 -0.019 0.000 1.313 212 E CA -0.759 55.625 56.400 -0.027 0.000 1.011 212 E CB 0.773 30.447 29.700 -0.043 0.000 1.173 212 E HN 0.396 nan 8.360 nan 0.000 0.601 213 D N 1.381 121.771 120.400 -0.017 0.000 2.449 213 D HA -0.040 4.600 4.640 0.000 0.000 0.236 213 D C -0.211 176.082 176.300 -0.012 0.000 1.149 213 D CA 0.643 54.642 54.000 -0.002 0.000 0.878 213 D CB 0.194 40.996 40.800 0.002 0.000 1.198 213 D HN 0.338 nan 8.370 nan 0.000 0.446 214 D N -0.586 119.820 120.400 0.010 0.000 2.882 214 D HA -0.170 4.471 4.640 0.000 0.000 0.229 214 D C -0.378 175.920 176.300 -0.003 0.000 1.167 214 D CA 0.445 54.452 54.000 0.011 0.000 0.759 214 D CB -1.043 39.765 40.800 0.013 0.000 1.088 214 D HN 0.047 nan 8.370 nan 0.000 0.425 215 V N 0.351 120.263 119.914 -0.003 0.000 2.644 215 V HA 0.264 4.384 4.120 0.000 0.000 0.295 215 V C 0.684 176.790 176.094 0.020 0.000 1.053 215 V CA -0.115 62.181 62.300 -0.007 0.000 0.987 215 V CB 2.016 33.829 31.823 -0.017 0.000 1.006 215 V HN -0.016 nan 8.190 nan 0.000 0.472 216 E N 3.718 123.930 120.200 0.020 0.000 2.222 216 E HA 0.639 4.989 4.350 0.000 0.000 0.267 216 E C -1.403 175.217 176.600 0.033 0.000 0.884 216 E CA -0.571 55.852 56.400 0.039 0.000 0.764 216 E CB 2.631 32.355 29.700 0.039 0.000 1.169 216 E HN 0.488 nan 8.360 nan 0.000 0.413 217 I N 1.749 122.349 120.570 0.049 0.000 2.466 217 I HA 0.360 4.530 4.170 0.000 0.000 0.289 217 I C 0.634 176.777 176.117 0.044 0.000 1.026 217 I CA -0.685 60.638 61.300 0.039 0.000 1.078 217 I CB 1.946 39.970 38.000 0.040 0.000 1.249 217 I HN 0.549 nan 8.210 nan 0.000 0.429 218 G N 3.517 112.332 108.800 0.026 0.000 2.588 218 G HA2 0.567 4.527 3.960 0.000 0.000 0.278 218 G HA3 0.567 4.527 3.960 0.000 0.000 0.278 218 G C -0.166 174.742 174.900 0.014 0.000 1.307 218 G CA -0.505 44.605 45.100 0.016 0.000 1.016 218 G HN 0.779 nan 8.290 nan 0.000 0.503 219 A N -0.189 122.632 122.820 0.000 0.000 2.450 219 A HA 0.419 4.740 4.320 0.000 0.000 0.255 219 A C 0.962 178.548 177.584 0.004 0.000 1.096 219 A CA 0.082 52.118 52.037 -0.000 0.000 0.778 219 A CB -0.146 18.845 19.000 -0.015 0.000 1.031 219 A HN 0.922 nan 8.150 nan 0.000 0.494 220 N N 0.207 118.913 118.700 0.010 0.000 2.708 220 N HA -0.134 4.606 4.740 0.000 0.000 0.251 220 N C -0.033 175.479 175.510 0.003 0.000 1.123 220 N CA 1.724 54.779 53.050 0.007 0.000 0.739 220 N CB -1.676 36.812 38.487 0.003 0.000 1.113 220 N HN 0.710 nan 8.380 nan 0.000 0.561 221 T N 0.862 115.420 114.554 0.006 0.000 2.869 221 T HA 0.380 4.730 4.350 0.000 0.000 0.295 221 T C 0.679 175.381 174.700 0.002 0.000 0.987 221 T CA 0.086 62.187 62.100 0.001 0.000 1.109 221 T CB 0.839 69.709 68.868 0.004 0.000 0.932 221 T HN 0.297 nan 8.240 nan 0.000 0.518 222 T N 1.833 116.383 114.554 -0.006 0.000 2.786 222 T HA 0.679 5.030 4.350 0.000 0.000 0.283 222 T C -0.319 174.375 174.700 -0.009 0.000 0.992 222 T CA -0.800 61.297 62.100 -0.005 0.000 0.954 222 T CB 0.207 69.069 68.868 -0.010 0.000 0.934 222 T HN 0.421 nan 8.240 nan 0.000 0.440 223 I N 3.198 123.768 120.570 -0.001 0.000 2.355 223 I HA 0.323 4.493 4.170 0.000 0.000 0.288 223 I C -0.424 175.697 176.117 0.006 0.000 0.999 223 I CA -0.937 60.362 61.300 -0.002 0.000 1.163 223 I CB 1.346 39.347 38.000 0.002 0.000 1.316 223 I HN 0.581 nan 8.210 nan 0.000 0.454 224 D N 6.318 126.719 120.400 0.002 0.000 2.304 224 D HA 0.181 4.821 4.640 0.000 0.000 0.247 224 D C 0.224 176.548 176.300 0.040 0.000 1.089 224 D CA -0.361 53.649 54.000 0.016 0.000 0.910 224 D CB 1.128 41.936 40.800 0.014 0.000 1.199 224 D HN 0.485 nan 8.370 nan 0.000 0.426 225 R N 0.365 120.898 120.500 0.054 0.000 2.539 225 R HA 0.494 4.834 4.340 0.000 0.000 0.275 225 R C 0.503 176.890 176.300 0.145 0.000 1.077 225 R CA -0.720 55.433 56.100 0.088 0.000 1.097 225 R CB 0.314 30.670 30.300 0.093 0.000 1.018 225 R HN 0.301 nan 8.270 nan 0.000 0.483 226 G N 1.429 110.297 108.800 0.113 0.000 2.664 226 G HA2 -0.020 3.941 3.960 0.000 0.000 0.242 226 G HA3 -0.020 3.941 3.960 0.000 0.000 0.242 226 G C 0.439 175.363 174.900 0.040 0.000 1.225 226 G CA -0.614 44.520 45.100 0.057 0.000 0.849 226 G HN 0.754 nan 8.290 nan 0.000 0.581 227 R N 0.502 120.885 120.500 -0.196 0.000 2.080 227 R HA -0.108 4.232 4.340 0.000 0.000 0.236 227 R C 1.817 178.008 176.300 -0.182 0.000 1.137 227 R CA 2.431 58.275 56.100 -0.426 0.000 0.943 227 R CB -0.211 29.778 30.300 -0.518 0.000 0.846 227 R HN 0.755 nan 8.270 nan 0.000 0.431 228 F N -2.376 117.486 119.950 -0.146 0.000 2.675 228 F HA 0.415 4.942 4.527 0.000 0.000 0.315 228 F C 0.996 176.673 175.800 -0.205 0.000 0.888 228 F CA -0.835 57.078 58.000 -0.144 0.000 1.100 228 F CB -0.254 38.660 39.000 -0.145 0.000 0.908 228 F HN -0.362 nan 8.300 nan 0.000 0.657 229 K N 0.888 120.929 120.400 -0.597 0.000 3.029 229 K HA 0.272 4.592 4.320 0.000 0.000 0.347 229 K C -0.423 175.830 176.600 -0.578 0.000 0.994 229 K CA 0.086 56.015 56.287 -0.597 0.000 1.278 229 K CB -0.474 31.757 32.500 -0.448 0.000 1.270 229 K HN 0.200 nan 8.250 nan 0.000 0.550 230 H N -0.969 118.050 119.070 -0.086 0.000 2.806 230 H HA 0.302 4.858 4.556 0.000 0.000 0.367 230 H C -0.723 174.580 175.328 -0.042 0.000 1.136 230 H CA -0.637 55.384 56.048 -0.044 0.000 1.178 230 H CB 1.438 31.188 29.762 -0.020 0.000 1.718 230 H HN 0.249 nan 8.280 nan 0.000 0.540 231 S N 1.333 117.094 115.700 0.101 0.000 2.537 231 S HA 0.456 4.926 4.470 0.000 0.000 0.275 231 S C 0.175 174.802 174.600 0.044 0.000 1.272 231 S CA -0.665 57.564 58.200 0.047 0.000 1.050 231 S CB 0.951 64.170 63.200 0.030 0.000 0.961 231 S HN 0.290 nan 8.310 nan 0.000 0.496 232 V N 3.333 123.258 119.914 0.019 0.000 2.638 232 V HA 0.418 4.538 4.120 0.000 0.000 0.306 232 V C -0.672 175.413 176.094 -0.014 0.000 1.052 232 V CA -0.740 61.564 62.300 0.005 0.000 0.885 232 V CB 2.050 33.880 31.823 0.012 0.000 0.999 232 V HN 0.649 nan 8.190 nan 0.000 0.424 233 V N 5.274 125.175 119.914 -0.021 0.000 2.334 233 V HA 0.470 4.590 4.120 0.000 0.000 0.281 233 V C 0.332 176.397 176.094 -0.050 0.000 1.016 233 V CA -0.668 61.611 62.300 -0.035 0.000 0.832 233 V CB 1.395 33.200 31.823 -0.029 0.000 0.999 233 V HN 0.785 nan 8.190 nan 0.000 0.439 234 R N 2.670 123.129 120.500 -0.069 0.000 2.490 234 R HA 0.264 4.604 4.340 0.000 0.000 0.278 234 R C 0.418 176.631 176.300 -0.146 0.000 1.069 234 R CA -0.552 55.494 56.100 -0.091 0.000 1.080 234 R CB 0.905 31.153 30.300 -0.086 0.000 1.030 234 R HN 0.850 nan 8.270 nan 0.000 0.491 235 E N 1.030 121.142 120.200 -0.146 0.000 3.655 235 E HA -0.294 4.056 4.350 0.000 0.000 0.282 235 E C 0.636 177.018 176.600 -0.364 0.000 0.811 235 E CA 1.252 57.537 56.400 -0.192 0.000 0.985 235 E CB -0.069 29.536 29.700 -0.158 0.000 0.926 235 E HN 0.831 nan 8.360 nan 0.000 0.560 236 G N 2.961 111.617 108.800 -0.239 0.000 2.205 236 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 236 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 236 G C 0.317 175.125 174.900 -0.153 0.000 0.980 236 G CA 0.267 45.234 45.100 -0.222 0.000 0.632 236 G HN 0.637 nan 8.290 nan 0.000 0.533 237 S N 1.206 116.807 115.700 -0.166 0.000 2.576 237 S HA 0.536 5.006 4.470 0.000 0.000 0.276 237 S C 0.157 174.731 174.600 -0.044 0.000 1.339 237 S CA 0.016 58.156 58.200 -0.100 0.000 1.039 237 S CB 0.987 64.126 63.200 -0.102 0.000 0.902 237 S HN 0.344 nan 8.310 nan 0.000 0.516 238 K N 2.730 123.116 120.400 -0.022 0.000 2.413 238 K HA 0.497 4.817 4.320 0.000 0.000 0.257 238 K C -0.966 175.633 176.600 -0.001 0.000 0.946 238 K CA -0.179 56.107 56.287 -0.002 0.000 0.823 238 K CB 1.394 33.900 32.500 0.011 0.000 1.109 238 K HN 0.490 nan 8.250 nan 0.000 0.427 239 I N 2.204 122.775 120.570 0.002 0.000 2.382 239 I HA 0.120 4.290 4.170 0.000 0.000 0.286 239 I C 0.552 176.673 176.117 0.007 0.000 1.002 239 I CA -0.711 60.589 61.300 0.001 0.000 1.135 239 I CB 1.523 39.522 38.000 -0.003 0.000 1.288 239 I HN 0.472 nan 8.210 nan 0.000 0.448 240 D N 4.785 125.188 120.400 0.005 0.000 2.314 240 D HA 0.100 4.740 4.640 0.000 0.000 0.252 240 D C 0.045 176.347 176.300 0.003 0.000 1.295 240 D CA 0.065 54.069 54.000 0.006 0.000 0.995 240 D CB 0.625 41.429 40.800 0.007 0.000 1.125 240 D HN 0.327 nan 8.370 nan 0.000 0.537 241 N N 0.173 118.874 118.700 0.001 0.000 2.467 241 N HA 0.120 4.860 4.740 0.000 0.000 0.262 241 N C 0.078 175.585 175.510 -0.004 0.000 1.234 241 N CA -0.386 52.663 53.050 -0.001 0.000 0.952 241 N CB 0.341 38.826 38.487 -0.004 0.000 1.158 241 N HN 0.301 nan 8.380 nan 0.000 0.463 242 L N -0.898 120.322 121.223 -0.005 0.000 4.001 242 L HA -0.178 4.163 4.340 0.000 0.000 0.413 242 L C -0.855 176.006 176.870 -0.014 0.000 1.185 242 L CA 0.525 55.360 54.840 -0.009 0.000 0.963 242 L CB -2.324 39.729 42.059 -0.009 0.000 1.976 242 L HN 0.319 nan 8.230 nan 0.000 0.939 243 V N 0.192 120.098 119.914 -0.013 0.000 2.465 243 V HA 0.394 4.514 4.120 0.000 0.000 0.279 243 V C 0.787 176.865 176.094 -0.026 0.000 1.045 243 V CA -0.517 61.772 62.300 -0.018 0.000 0.938 243 V CB 1.737 33.551 31.823 -0.014 0.000 0.986 243 V HN 0.413 nan 8.190 nan 0.000 0.467 244 Q N 4.879 124.657 119.800 -0.037 0.000 2.267 244 Q HA 0.423 4.763 4.340 0.000 0.000 0.255 244 Q C -1.116 174.853 176.000 -0.052 0.000 0.923 244 Q CA 0.022 55.796 55.803 -0.048 0.000 0.925 244 Q CB 0.951 29.650 28.738 -0.065 0.000 1.195 244 Q HN 0.549 nan 8.270 nan 0.000 0.417 245 I N 3.779 124.317 120.570 -0.053 0.000 2.476 245 I HA 0.481 4.651 4.170 0.000 0.000 0.281 245 I C -0.280 175.791 176.117 -0.077 0.000 1.040 245 I CA -0.616 60.647 61.300 -0.062 0.000 1.094 245 I CB 0.674 38.649 38.000 -0.042 0.000 1.219 245 I HN 0.789 nan 8.210 nan 0.000 0.450 246 A N 5.559 128.301 122.820 -0.130 0.000 2.259 246 A HA 0.457 4.777 4.320 0.000 0.000 0.278 246 A C 0.049 177.507 177.584 -0.209 0.000 1.107 246 A CA -0.201 51.714 52.037 -0.203 0.000 0.828 246 A CB -0.065 18.731 19.000 -0.339 0.000 1.111 246 A HN 0.822 nan 8.150 nan 0.000 0.498 247 H N -1.642 117.418 119.070 -0.018 0.000 3.064 247 H HA 0.304 4.860 4.556 0.000 0.000 0.329 247 H C 0.093 175.393 175.328 -0.048 0.000 1.020 247 H CA 0.857 56.898 56.048 -0.010 0.000 1.402 247 H CB -0.142 29.657 29.762 0.062 0.000 1.379 247 H HN 0.712 nan 8.280 nan 0.000 0.594 248 Q N -0.617 119.218 119.800 0.057 0.000 2.494 248 Q HA -0.176 4.164 4.340 0.000 0.000 0.266 248 Q C -0.811 175.158 176.000 -0.051 0.000 1.053 248 Q CA 0.801 56.596 55.803 -0.014 0.000 1.029 248 Q CB -1.375 27.344 28.738 -0.031 0.000 1.423 248 Q HN 0.571 nan 8.270 nan 0.000 0.516 249 V N 1.122 120.996 119.914 -0.066 0.000 2.649 249 V HA 0.152 4.272 4.120 0.000 0.000 0.292 249 V C 0.602 176.672 176.094 -0.041 0.000 1.055 249 V CA 0.329 62.585 62.300 -0.073 0.000 1.023 249 V CB 1.544 33.315 31.823 -0.087 0.000 0.992 249 V HN 0.138 nan 8.190 nan 0.000 0.480 250 E N 3.054 123.232 120.200 -0.037 0.000 2.199 250 E HA 0.542 4.892 4.350 0.000 0.000 0.265 250 E C -1.464 175.117 176.600 -0.032 0.000 0.882 250 E CA -0.554 55.831 56.400 -0.024 0.000 0.759 250 E CB 2.333 32.024 29.700 -0.015 0.000 1.148 250 E HN 0.430 nan 8.360 nan 0.000 0.412 251 V N 2.223 122.116 119.914 -0.035 0.000 2.513 251 V HA 0.460 4.580 4.120 0.000 0.000 0.299 251 V C 0.828 176.889 176.094 -0.054 0.000 1.035 251 V CA -0.739 61.535 62.300 -0.044 0.000 0.889 251 V CB 1.636 33.431 31.823 -0.046 0.000 0.988 251 V HN 0.812 nan 8.190 nan 0.000 0.440 252 G N 3.133 111.898 108.800 -0.059 0.000 2.570 252 G HA2 0.343 4.303 3.960 0.000 0.000 0.276 252 G HA3 0.343 4.303 3.960 0.000 0.000 0.276 252 G C -0.274 174.548 174.900 -0.129 0.000 1.346 252 G CA -0.553 44.504 45.100 -0.072 0.000 1.034 252 G HN 0.732 nan 8.290 nan 0.000 0.512 253 Q N -0.627 119.075 119.800 -0.164 0.000 2.299 253 Q HA 0.250 4.590 4.340 0.000 0.000 0.246 253 Q C -0.399 175.367 176.000 -0.390 0.000 0.935 253 Q CA -0.623 54.972 55.803 -0.347 0.000 0.887 253 Q CB 0.783 29.325 28.738 -0.326 0.000 1.223 253 Q HN 0.693 nan 8.270 nan 0.000 0.439 254 H N -1.219 117.708 119.070 -0.237 0.000 2.820 254 H HA -0.129 4.427 4.556 0.000 0.000 0.295 254 H C -0.756 174.404 175.328 -0.279 0.000 1.187 254 H CA 0.752 56.614 56.048 -0.310 0.000 1.144 254 H CB -1.671 27.768 29.762 -0.538 0.000 1.354 254 H HN 0.473 nan 8.280 nan 0.000 0.395 255 S N -0.100 115.524 115.700 -0.127 0.000 2.651 255 S HA 0.704 5.174 4.470 0.000 0.000 0.291 255 S C 0.693 175.271 174.600 -0.038 0.000 1.141 255 S CA -0.688 57.467 58.200 -0.076 0.000 1.027 255 S CB 1.990 65.145 63.200 -0.075 0.000 1.043 255 S HN 0.245 nan 8.310 nan 0.000 0.530 256 M N 2.550 122.142 119.600 -0.014 0.000 2.259 256 M HA 0.496 4.976 4.480 0.000 0.000 0.304 256 M C -1.472 174.829 176.300 0.001 0.000 1.019 256 M CA -0.158 55.142 55.300 -0.001 0.000 0.922 256 M CB 1.403 34.012 32.600 0.015 0.000 1.600 256 M HN 0.454 nan 8.290 nan 0.000 0.433 257 I N 4.117 124.686 120.570 -0.002 0.000 2.359 257 I HA 0.346 4.516 4.170 0.000 0.000 0.284 257 I C -0.171 175.948 176.117 0.004 0.000 1.018 257 I CA -0.913 60.386 61.300 -0.002 0.000 1.173 257 I CB 1.212 39.206 38.000 -0.011 0.000 1.326 257 I HN 0.323 nan 8.210 nan 0.000 0.462 258 V N 4.809 124.728 119.914 0.009 0.000 3.051 258 V HA 0.253 4.373 4.120 0.000 0.000 0.306 258 V C 1.109 177.207 176.094 0.006 0.000 1.083 258 V CA -0.633 61.673 62.300 0.011 0.000 1.104 258 V CB 1.237 33.071 31.823 0.018 0.000 1.027 258 V HN 0.861 nan 8.190 nan 0.000 0.483 259 A N 2.467 125.291 122.820 0.007 0.000 2.587 259 A HA 0.160 4.480 4.320 0.000 0.000 0.233 259 A C 0.918 178.502 177.584 -0.000 0.000 1.049 259 A CA 0.735 52.773 52.037 0.002 0.000 0.754 259 A CB -0.526 18.476 19.000 0.003 0.000 0.977 259 A HN 1.105 nan 8.150 nan 0.000 0.509 260 Q N -1.631 118.166 119.800 -0.005 0.000 2.374 260 Q HA -0.245 4.095 4.340 0.000 0.000 0.218 260 Q C 0.444 176.437 176.000 -0.011 0.000 0.691 260 Q CA 0.721 56.518 55.803 -0.009 0.000 1.340 260 Q CB -2.324 26.410 28.738 -0.006 0.000 1.498 260 Q HN 1.488 nan 8.270 nan 0.000 0.739 261 A N 0.173 122.987 122.820 -0.010 0.000 2.287 261 A HA 0.786 5.106 4.320 0.000 0.000 0.273 261 A C 0.583 178.153 177.584 -0.023 0.000 1.091 261 A CA 0.460 52.490 52.037 -0.012 0.000 0.817 261 A CB 0.979 19.975 19.000 -0.007 0.000 1.069 261 A HN 0.365 nan 8.150 nan 0.000 0.492 262 G N -0.731 108.052 108.800 -0.029 0.000 2.667 262 G HA2 0.581 4.541 3.960 0.000 0.000 0.298 262 G HA3 0.581 4.541 3.960 0.000 0.000 0.298 262 G C -1.309 173.562 174.900 -0.048 0.000 1.377 262 G CA -0.455 44.619 45.100 -0.043 0.000 0.964 262 G HN 0.645 nan 8.290 nan 0.000 0.493 263 I N 1.435 121.967 120.570 -0.063 0.000 2.466 263 I HA 0.540 4.710 4.170 0.000 0.000 0.289 263 I C 0.691 176.742 176.117 -0.110 0.000 1.026 263 I CA -0.839 60.415 61.300 -0.075 0.000 1.078 263 I CB 2.090 40.047 38.000 -0.071 0.000 1.249 263 I HN 0.663 nan 8.210 nan 0.000 0.429 264 A N 4.226 126.977 122.820 -0.115 0.000 2.280 264 A HA 0.701 5.021 4.320 0.000 0.000 0.268 264 A C 0.662 178.091 177.584 -0.258 0.000 1.111 264 A CA -0.065 51.878 52.037 -0.156 0.000 0.814 264 A CB 0.070 19.011 19.000 -0.098 0.000 1.093 264 A HN 0.816 nan 8.150 nan 0.000 0.498 265 G N -1.149 107.413 108.800 -0.395 0.000 2.491 265 G HA2 0.429 4.389 3.960 0.000 0.000 0.238 265 G HA3 0.429 4.389 3.960 0.000 0.000 0.238 265 G C 0.477 175.124 174.900 -0.421 0.000 1.277 265 G CA 0.587 45.336 45.100 -0.585 0.000 0.851 265 G HN 1.717 nan 8.290 nan 0.000 0.573 266 S N -0.638 114.902 115.700 -0.267 0.000 3.641 266 S HA -0.179 4.291 4.470 0.000 0.000 0.346 266 S C 0.560 175.053 174.600 -0.178 0.000 1.074 266 S CA 1.076 59.158 58.200 -0.197 0.000 1.026 266 S CB -1.771 61.300 63.200 -0.214 0.000 0.908 266 S HN 0.966 nan 8.310 nan 0.000 0.479 267 T N 1.934 116.398 114.554 -0.151 0.000 2.859 267 T HA 0.456 4.807 4.350 0.000 0.000 0.281 267 T C 0.101 174.763 174.700 -0.063 0.000 1.005 267 T CA -0.543 61.499 62.100 -0.096 0.000 1.025 267 T CB 1.176 69.985 68.868 -0.099 0.000 0.977 267 T HN 0.187 nan 8.240 nan 0.000 0.458 268 K N 2.874 123.250 120.400 -0.039 0.000 2.274 268 K HA 0.530 4.851 4.320 0.000 0.000 0.262 268 K C -0.672 175.911 176.600 -0.029 0.000 0.961 268 K CA -0.788 55.482 56.287 -0.028 0.000 0.833 268 K CB 1.308 33.801 32.500 -0.012 0.000 1.102 268 K HN 0.369 nan 8.250 nan 0.000 0.436 269 I N 2.327 122.878 120.570 -0.031 0.000 2.377 269 I HA 0.255 4.425 4.170 0.000 0.000 0.293 269 I C 1.038 177.140 176.117 -0.025 0.000 0.987 269 I CA -0.432 60.850 61.300 -0.030 0.000 1.185 269 I CB 1.212 39.191 38.000 -0.035 0.000 1.341 269 I HN 0.705 nan 8.210 nan 0.000 0.455 270 G N 5.400 114.189 108.800 -0.017 0.000 2.588 270 G HA2 0.147 4.108 3.960 0.000 0.000 0.278 270 G HA3 0.147 4.108 3.960 0.000 0.000 0.278 270 G C 0.148 175.032 174.900 -0.026 0.000 1.307 270 G CA -0.586 44.509 45.100 -0.008 0.000 1.016 270 G HN 0.665 nan 8.290 nan 0.000 0.503 271 N N 0.017 118.708 118.700 -0.014 0.000 2.508 271 N HA 0.092 4.832 4.740 0.000 0.000 0.264 271 N C 0.078 175.549 175.510 -0.065 0.000 1.216 271 N CA 0.004 53.034 53.050 -0.033 0.000 0.943 271 N CB 0.146 38.683 38.487 0.082 0.000 1.113 271 N HN 0.644 nan 8.380 nan 0.000 0.447 272 H N -2.177 116.806 119.070 -0.145 0.000 2.713 272 H HA -0.128 4.429 4.556 0.000 0.000 0.311 272 H C -0.648 174.592 175.328 -0.147 0.000 1.175 272 H CA 0.234 56.167 56.048 -0.192 0.000 1.143 272 H CB -1.743 27.725 29.762 -0.491 0.000 1.434 272 H HN 0.149 nan 8.280 nan 0.000 0.418 273 V N 1.537 121.443 119.914 -0.014 0.000 2.612 273 V HA 0.412 4.532 4.120 0.000 0.000 0.301 273 V C 1.051 177.160 176.094 0.024 0.000 1.046 273 V CA -0.603 61.706 62.300 0.015 0.000 0.946 273 V CB 2.701 34.523 31.823 -0.001 0.000 1.003 273 V HN 0.202 nan 8.190 nan 0.000 0.459 274 I N 4.490 125.086 120.570 0.044 0.000 2.382 274 I HA 0.448 4.619 4.170 0.000 0.000 0.286 274 I C -0.685 175.455 176.117 0.039 0.000 1.002 274 I CA -0.333 60.991 61.300 0.039 0.000 1.135 274 I CB 1.646 39.675 38.000 0.049 0.000 1.288 274 I HN 0.419 nan 8.210 nan 0.000 0.448 275 I N 5.667 126.251 120.570 0.024 0.000 2.297 275 I HA 0.274 4.445 4.170 0.000 0.000 0.291 275 I C 1.105 177.237 176.117 0.025 0.000 1.033 275 I CA -0.062 61.251 61.300 0.022 0.000 1.253 275 I CB 1.158 39.161 38.000 0.005 0.000 1.396 275 I HN 0.630 nan 8.210 nan 0.000 0.476 276 G N 4.240 113.062 108.800 0.036 0.000 2.594 276 G HA2 0.335 4.295 3.960 0.000 0.000 0.243 276 G HA3 0.335 4.295 3.960 0.000 0.000 0.243 276 G C 0.525 175.441 174.900 0.026 0.000 1.229 276 G CA -0.421 44.700 45.100 0.036 0.000 0.843 276 G HN 0.765 nan 8.290 nan 0.000 0.578 277 G N -0.921 107.894 108.800 0.024 0.000 2.287 277 G HA2 0.298 4.258 3.960 0.000 0.000 0.235 277 G HA3 0.298 4.258 3.960 0.000 0.000 0.235 277 G C 0.562 175.471 174.900 0.016 0.000 1.258 277 G CA 0.493 45.604 45.100 0.017 0.000 0.884 277 G HN 0.928 nan 8.290 nan 0.000 0.518 278 Q N -1.185 118.619 119.800 0.008 0.000 2.439 278 Q HA -0.245 4.095 4.340 0.000 0.000 0.247 278 Q C 1.102 177.105 176.000 0.006 0.000 0.899 278 Q CA 0.485 56.291 55.803 0.004 0.000 1.201 278 Q CB -1.673 27.069 28.738 0.006 0.000 1.608 278 Q HN 1.139 nan 8.270 nan 0.000 0.563 279 A N 0.045 122.870 122.820 0.009 0.000 2.406 279 A HA 0.613 4.933 4.320 0.000 0.000 0.243 279 A C 0.731 178.313 177.584 -0.002 0.000 1.082 279 A CA 0.644 52.687 52.037 0.010 0.000 0.786 279 A CB 0.545 19.555 19.000 0.015 0.000 1.029 279 A HN 0.410 nan 8.150 nan 0.000 0.495 280 G N -0.406 108.392 108.800 -0.002 0.000 2.662 280 G HA2 0.582 4.542 3.960 0.000 0.000 0.302 280 G HA3 0.582 4.542 3.960 0.000 0.000 0.302 280 G C -1.089 173.803 174.900 -0.014 0.000 1.389 280 G CA -0.429 44.664 45.100 -0.012 0.000 0.998 280 G HN 0.645 nan 8.290 nan 0.000 0.502 281 I N 1.945 122.500 120.570 -0.025 0.000 2.499 281 I HA 0.275 4.446 4.170 0.000 0.000 0.288 281 I C 0.564 176.660 176.117 -0.034 0.000 1.048 281 I CA -0.741 60.541 61.300 -0.029 0.000 1.062 281 I CB 2.466 40.444 38.000 -0.037 0.000 1.238 281 I HN 0.469 nan 8.210 nan 0.000 0.426 282 T N 2.942 117.483 114.554 -0.021 0.000 2.667 282 T HA 0.277 4.627 4.350 0.000 0.000 0.305 282 T C 0.685 175.363 174.700 -0.036 0.000 1.022 282 T CA -0.499 61.594 62.100 -0.011 0.000 0.995 282 T CB 0.597 69.477 68.868 0.019 0.000 1.026 282 T HN 0.705 nan 8.240 nan 0.000 0.527 283 G N -1.284 107.498 108.800 -0.029 0.000 2.562 283 G HA2 0.355 4.315 3.960 0.000 0.000 0.275 283 G HA3 0.355 4.315 3.960 0.000 0.000 0.275 283 G C -0.135 174.732 174.900 -0.055 0.000 1.196 283 G CA -0.695 44.319 45.100 -0.143 0.000 0.908 283 G HN 0.939 nan 8.290 nan 0.000 0.524 284 H N -2.043 117.035 119.070 0.012 0.000 2.713 284 H HA -0.214 4.342 4.556 0.000 0.000 0.311 284 H C 0.409 175.742 175.328 0.008 0.000 1.175 284 H CA 1.438 57.496 56.048 0.018 0.000 1.143 284 H CB -2.064 27.716 29.762 0.031 0.000 1.434 284 H HN 0.720 nan 8.280 nan 0.000 0.418 285 I N -3.591 117.005 120.570 0.043 0.000 3.343 285 I HA 0.730 4.900 4.170 0.000 0.000 0.315 285 I C -0.329 175.787 176.117 -0.001 0.000 1.153 285 I CA -1.019 60.296 61.300 0.025 0.000 0.952 285 I CB 2.744 40.750 38.000 0.009 0.000 1.287 285 I HN 0.005 nan 8.210 nan 0.000 0.472 286 C N 2.437 121.733 119.300 -0.008 0.000 2.634 286 C HA 0.703 5.163 4.460 0.000 0.000 0.313 286 C C -0.493 174.475 174.990 -0.036 0.000 1.198 286 C CA -0.500 58.508 59.018 -0.017 0.000 1.605 286 C CB 1.409 29.148 27.740 -0.003 0.000 2.196 286 C HN 0.439 nan 8.230 nan 0.000 0.486 287 I N 2.681 123.228 120.570 -0.039 0.000 2.362 287 I HA 0.443 4.613 4.170 0.000 0.000 0.289 287 I C 0.787 176.889 176.117 -0.024 0.000 0.994 287 I CA -0.222 61.046 61.300 -0.054 0.000 1.158 287 I CB 0.662 38.626 38.000 -0.060 0.000 1.315 287 I HN 0.852 nan 8.210 nan 0.000 0.451 288 A N 5.317 128.128 122.820 -0.015 0.000 2.429 288 A HA 0.169 4.489 4.320 0.000 0.000 0.242 288 A C 0.128 177.740 177.584 0.048 0.000 1.088 288 A CA -0.189 51.863 52.037 0.026 0.000 0.784 288 A CB 0.041 19.067 19.000 0.044 0.000 1.038 288 A HN 0.684 nan 8.150 nan 0.000 0.501 289 D N 0.425 120.873 120.400 0.081 0.000 2.400 289 D HA 0.202 4.842 4.640 0.000 0.000 0.238 289 D C 0.553 176.952 176.300 0.165 0.000 1.157 289 D CA 1.074 55.122 54.000 0.081 0.000 0.889 289 D CB -0.049 40.853 40.800 0.171 0.000 1.199 289 D HN 0.600 nan 8.370 nan 0.000 0.436 290 H N -1.988 117.149 119.070 0.111 0.000 2.820 290 H HA -0.148 4.408 4.556 0.000 0.000 0.295 290 H C -0.579 174.812 175.328 0.106 0.000 1.187 290 H CA 0.108 56.215 56.048 0.098 0.000 1.144 290 H CB -1.849 27.941 29.762 0.047 0.000 1.354 290 H HN 0.005 nan 8.280 nan 0.000 0.395 291 V N 1.886 121.900 119.914 0.167 0.000 2.439 291 V HA 0.317 4.437 4.120 0.000 0.000 0.282 291 V C 1.000 177.188 176.094 0.156 0.000 1.039 291 V CA -0.310 62.100 62.300 0.183 0.000 0.913 291 V CB 2.035 33.911 31.823 0.089 0.000 0.983 291 V HN 0.175 nan 8.190 nan 0.000 0.460 292 I N 5.575 126.263 120.570 0.197 0.000 2.378 292 I HA 0.445 4.615 4.170 0.000 0.000 0.291 292 I C -0.198 176.031 176.117 0.186 0.000 0.992 292 I CA -0.263 61.124 61.300 0.146 0.000 1.154 292 I CB 1.652 39.712 38.000 0.101 0.000 1.315 292 I HN 0.456 nan 8.210 nan 0.000 0.448 293 M N 6.605 126.284 119.600 0.131 0.000 2.149 293 M HA 0.454 4.934 4.480 0.000 0.000 0.342 293 M C -0.174 176.189 176.300 0.106 0.000 1.068 293 M CA -0.389 54.991 55.300 0.132 0.000 0.991 293 M CB 1.562 34.209 32.600 0.079 0.000 1.596 293 M HN 0.496 nan 8.290 nan 0.000 0.439 294 M N 1.829 121.504 119.600 0.126 0.000 2.219 294 M HA 0.267 4.747 4.480 0.000 0.000 0.307 294 M C 0.648 176.994 176.300 0.077 0.000 1.116 294 M CA -0.149 55.214 55.300 0.105 0.000 1.181 294 M CB 0.452 33.133 32.600 0.134 0.000 1.410 294 M HN 0.752 nan 8.290 nan 0.000 0.454 295 A N 0.977 123.836 122.820 0.065 0.000 2.483 295 A HA 0.094 4.414 4.320 0.000 0.000 0.238 295 A C 0.463 178.074 177.584 0.046 0.000 1.070 295 A CA -0.042 52.024 52.037 0.048 0.000 0.770 295 A CB 0.015 19.040 19.000 0.042 0.000 1.008 295 A HN 0.927 nan 8.150 nan 0.000 0.497 296 Q N -0.762 119.058 119.800 0.033 0.000 2.494 296 Q HA -0.146 4.194 4.340 0.000 0.000 0.272 296 Q C -0.232 175.787 176.000 0.032 0.000 1.145 296 Q CA 1.090 56.909 55.803 0.027 0.000 0.943 296 Q CB -2.248 26.505 28.738 0.025 0.000 1.338 296 Q HN 0.841 nan 8.270 nan 0.000 0.492 297 T N -0.043 114.534 114.554 0.038 0.000 2.889 297 T HA 0.485 4.835 4.350 0.000 0.000 0.291 297 T C 0.584 175.300 174.700 0.027 0.000 0.995 297 T CA 0.200 62.326 62.100 0.043 0.000 1.092 297 T CB 1.372 70.276 68.868 0.060 0.000 0.954 297 T HN 0.349 nan 8.240 nan 0.000 0.506 298 G N 1.525 110.341 108.800 0.026 0.000 2.468 298 G HA2 0.539 4.499 3.960 0.000 0.000 0.315 298 G HA3 0.539 4.499 3.960 0.000 0.000 0.315 298 G C -0.785 174.125 174.900 0.018 0.000 1.203 298 G CA -0.418 44.692 45.100 0.017 0.000 0.962 298 G HN 0.657 nan 8.290 nan 0.000 0.476 299 V N 2.788 122.706 119.914 0.006 0.000 2.370 299 V HA 0.374 4.494 4.120 0.000 0.000 0.279 299 V C 1.135 177.227 176.094 -0.004 0.000 1.029 299 V CA 0.032 62.329 62.300 -0.004 0.000 0.870 299 V CB 1.208 33.015 31.823 -0.026 0.000 0.984 299 V HN 0.915 nan 8.190 nan 0.000 0.451 300 T N 1.368 115.923 114.554 0.002 0.000 2.971 300 T HA 0.312 4.662 4.350 0.000 0.000 0.252 300 T C 0.372 175.078 174.700 0.010 0.000 1.022 300 T CA -0.205 61.902 62.100 0.011 0.000 0.980 300 T CB 0.309 69.188 68.868 0.018 0.000 1.044 300 T HN 0.534 nan 8.240 nan 0.000 0.501 301 K N 1.310 121.709 120.400 -0.001 0.000 2.395 301 K HA 0.712 5.032 4.320 0.000 0.000 0.247 301 K C -0.629 175.953 176.600 -0.029 0.000 0.973 301 K CA -0.695 55.590 56.287 -0.003 0.000 0.828 301 K CB 1.530 34.032 32.500 0.004 0.000 1.272 301 K HN -0.071 nan 8.250 nan 0.000 0.439 302 S N 0.869 116.556 115.700 -0.022 0.000 2.558 302 S HA 0.062 4.532 4.470 0.000 0.000 0.291 302 S C 0.189 174.743 174.600 -0.077 0.000 1.306 302 S CA -0.147 58.029 58.200 -0.040 0.000 1.056 302 S CB -0.160 63.031 63.200 -0.015 0.000 0.836 302 S HN 0.355 nan 8.310 nan 0.000 0.504 303 I N 2.690 123.182 120.570 -0.130 0.000 2.354 303 I HA 0.157 4.328 4.170 0.000 0.000 0.286 303 I C 1.316 177.365 176.117 -0.113 0.000 1.007 303 I CA -0.316 60.849 61.300 -0.225 0.000 1.167 303 I CB 1.472 39.179 38.000 -0.487 0.000 1.320 303 I HN 0.811 nan 8.210 nan 0.000 0.458 304 T N 0.103 114.634 114.554 -0.038 0.000 3.037 304 T HA 0.073 4.423 4.350 0.000 0.000 0.252 304 T C 0.721 175.450 174.700 0.048 0.000 1.073 304 T CA -0.046 62.060 62.100 0.011 0.000 1.091 304 T CB 0.131 69.014 68.868 0.024 0.000 0.935 304 T HN 0.522 nan 8.240 nan 0.000 0.488 305 S N 1.469 117.222 115.700 0.088 0.000 2.542 305 S HA 0.715 5.185 4.470 0.000 0.000 0.293 305 S C -3.262 171.460 174.600 0.203 0.000 1.089 305 S CA -1.574 56.703 58.200 0.129 0.000 0.961 305 S CB 1.818 65.093 63.200 0.126 0.000 1.062 305 S HN -0.043 nan 8.310 nan 0.000 0.483 306 P HA 0.587 nan 4.420 nan 0.000 0.270 306 P C 0.429 177.875 177.300 0.244 0.000 1.223 306 P CA 0.523 63.748 63.100 0.208 0.000 0.785 306 P CB 0.286 32.071 31.700 0.140 0.000 0.923 307 G N -0.202 108.752 108.800 0.257 0.000 2.359 307 G HA2 0.125 4.086 3.960 0.000 0.000 0.303 307 G HA3 0.125 4.086 3.960 0.000 0.000 0.303 307 G C -1.609 173.360 174.900 0.114 0.000 1.293 307 G CA -0.870 44.294 45.100 0.107 0.000 0.964 307 G HN 0.439 nan 8.290 nan 0.000 0.531 308 I N 0.382 120.879 120.570 -0.121 0.000 2.359 308 I HA 0.588 4.758 4.170 0.000 0.000 0.294 308 I C -0.778 175.228 176.117 -0.185 0.000 0.987 308 I CA -0.644 60.635 61.300 -0.035 0.000 1.225 308 I CB 1.374 39.321 38.000 -0.088 0.000 1.366 308 I HN 0.438 nan 8.210 nan 0.000 0.466 309 Y N 3.156 123.530 120.300 0.123 0.000 2.492 309 Y HA 0.760 5.310 4.550 0.000 0.000 0.346 309 Y C 0.392 176.362 175.900 0.118 0.000 0.997 309 Y CA -0.799 57.373 58.100 0.120 0.000 1.025 309 Y CB 2.439 40.946 38.460 0.078 0.000 1.263 309 Y HN 0.628 nan 8.280 nan 0.000 0.454 310 G N -0.120 108.827 108.800 0.245 0.000 2.684 310 G HA2 0.616 4.576 3.960 0.000 0.000 0.290 310 G HA3 0.616 4.576 3.960 0.000 0.000 0.290 310 G C -0.437 174.528 174.900 0.109 0.000 1.425 310 G CA -0.333 44.866 45.100 0.165 0.000 0.822 310 G HN 1.231 nan 8.290 nan 0.000 0.482 311 G N -1.326 107.520 108.800 0.077 0.000 2.796 311 G HA2 0.497 4.457 3.960 0.000 0.000 0.571 311 G HA3 0.497 4.457 3.960 0.000 0.000 0.571 311 G C -0.099 174.830 174.900 0.049 0.000 1.370 311 G CA 0.293 45.423 45.100 0.049 0.000 0.856 311 G HN 2.416 nan 8.290 nan 0.000 0.538 312 A N 0.746 123.586 122.820 0.033 0.000 2.611 312 A HA 0.769 5.089 4.320 0.000 0.000 0.282 312 A C -1.862 175.735 177.584 0.022 0.000 1.114 312 A CA -0.369 51.685 52.037 0.028 0.000 0.800 312 A CB 0.968 19.981 19.000 0.022 0.000 1.325 312 A HN 0.991 nan 8.150 nan 0.000 0.411 313 P HA 0.450 nan 4.420 nan 0.000 0.269 313 P C 0.262 177.590 177.300 0.047 0.000 1.209 313 P CA -0.088 63.031 63.100 0.031 0.000 0.776 313 P CB 0.741 32.459 31.700 0.030 0.000 0.876 314 A N 3.505 126.359 122.820 0.057 0.000 2.492 314 A HA 0.285 4.606 4.320 0.000 0.000 0.254 314 A C 0.366 178.028 177.584 0.131 0.000 1.091 314 A CA 0.005 52.100 52.037 0.097 0.000 0.768 314 A CB -0.155 18.895 19.000 0.083 0.000 1.028 314 A HN 0.480 nan 8.150 nan 0.000 0.498 315 R N 2.293 122.891 120.500 0.162 0.000 2.837 315 R HA 0.467 4.807 4.340 0.000 0.000 0.271 315 R C -2.961 173.466 176.300 0.212 0.000 0.993 315 R CA -2.122 54.081 56.100 0.172 0.000 0.931 315 R CB 1.446 31.793 30.300 0.078 0.000 1.206 315 R HN 0.390 nan 8.270 nan 0.000 0.474 316 P HA -0.110 nan 4.420 nan 0.000 0.267 316 P C 0.113 177.356 177.300 -0.094 0.000 1.201 316 P CA 0.280 63.265 63.100 -0.192 0.000 0.775 316 P CB 0.298 31.904 31.700 -0.158 0.000 0.854 317 Y N 2.361 122.517 120.300 -0.240 0.000 2.114 317 Y HA -0.326 4.224 4.550 0.000 0.000 0.282 317 Y C 2.485 178.367 175.900 -0.029 0.000 1.165 317 Y CA 2.084 60.124 58.100 -0.099 0.000 1.148 317 Y CB -0.545 37.846 38.460 -0.116 0.000 0.972 317 Y HN 0.327 nan 8.280 nan 0.000 0.504 318 Q N 0.034 119.824 119.800 -0.018 0.000 2.084 318 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 318 Q C 1.989 177.943 176.000 -0.077 0.000 0.978 318 Q CA 2.204 57.972 55.803 -0.058 0.000 0.844 318 Q CB -0.046 28.703 28.738 0.018 0.000 0.898 318 Q HN 0.554 nan 8.270 nan 0.000 0.426 319 E N -0.263 119.901 120.200 -0.059 0.000 2.072 319 E HA -0.129 4.221 4.350 0.000 0.000 0.191 319 E C 1.633 178.199 176.600 -0.056 0.000 0.985 319 E CA 0.937 57.316 56.400 -0.035 0.000 0.801 319 E CB -0.070 29.626 29.700 -0.008 0.000 0.750 319 E HN 0.340 nan 8.360 nan 0.000 0.452 320 I N -0.218 120.298 120.570 -0.091 0.000 2.406 320 I HA -0.185 3.985 4.170 0.000 0.000 0.249 320 I C 2.123 178.144 176.117 -0.160 0.000 1.122 320 I CA 1.142 62.381 61.300 -0.101 0.000 1.431 320 I CB -0.053 37.908 38.000 -0.065 0.000 1.087 320 I HN 0.138 nan 8.210 nan 0.000 0.424 321 H N 0.417 119.255 119.070 -0.387 0.000 2.352 321 H HA -0.179 4.377 4.556 0.000 0.000 0.299 321 H C 2.474 177.687 175.328 -0.192 0.000 1.097 321 H CA 2.011 57.828 56.048 -0.385 0.000 1.311 321 H CB -0.036 29.367 29.762 -0.598 0.000 1.377 321 H HN 0.143 nan 8.280 nan 0.000 0.504 322 R N 0.117 120.574 120.500 -0.071 0.000 2.070 322 R HA -0.183 4.157 4.340 0.000 0.000 0.233 322 R C 2.530 178.769 176.300 -0.101 0.000 1.137 322 R CA 1.821 57.884 56.100 -0.062 0.000 0.945 322 R CB -0.275 30.019 30.300 -0.010 0.000 0.845 322 R HN 0.542 nan 8.270 nan 0.000 0.430 323 Q N 0.199 119.947 119.800 -0.086 0.000 2.045 323 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 323 Q C 1.992 177.939 176.000 -0.090 0.000 0.991 323 Q CA 2.437 58.197 55.803 -0.071 0.000 0.851 323 Q CB -0.105 28.601 28.738 -0.053 0.000 0.911 323 Q HN 0.223 nan 8.270 nan 0.000 0.418 324 V N 1.098 120.936 119.914 -0.126 0.000 2.255 324 V HA -0.337 3.783 4.120 0.000 0.000 0.247 324 V C 2.447 178.457 176.094 -0.139 0.000 1.051 324 V CA 1.990 64.212 62.300 -0.130 0.000 1.018 324 V CB -1.280 30.451 31.823 -0.153 0.000 0.641 324 V HN 0.601 nan 8.190 nan 0.000 0.445 325 A N -0.442 122.259 122.820 -0.199 0.000 1.917 325 A HA -0.246 4.074 4.320 0.000 0.000 0.219 325 A C 2.264 179.793 177.584 -0.091 0.000 1.182 325 A CA 1.923 53.863 52.037 -0.161 0.000 0.633 325 A CB -0.436 18.448 19.000 -0.192 0.000 0.819 325 A HN 0.458 nan 8.150 nan 0.000 0.448 326 K N -0.409 119.945 120.400 -0.077 0.000 2.148 326 K HA -0.012 4.308 4.320 0.000 0.000 0.204 326 K C 1.970 178.546 176.600 -0.041 0.000 1.050 326 K CA 1.190 57.449 56.287 -0.048 0.000 0.942 326 K CB -0.725 31.751 32.500 -0.039 0.000 0.724 326 K HN 0.380 nan 8.250 nan 0.000 0.446 327 V N 1.938 121.823 119.914 -0.047 0.000 2.358 327 V HA -0.191 3.929 4.120 0.000 0.000 0.246 327 V C 2.301 178.374 176.094 -0.034 0.000 1.047 327 V CA 1.460 63.738 62.300 -0.036 0.000 1.035 327 V CB -0.440 31.362 31.823 -0.036 0.000 0.658 327 V HN 0.299 nan 8.190 nan 0.000 0.452 328 R N 0.460 120.935 120.500 -0.043 0.000 2.152 328 R HA -0.124 4.216 4.340 0.000 0.000 0.232 328 R C 1.831 178.114 176.300 -0.028 0.000 1.117 328 R CA 1.306 57.384 56.100 -0.035 0.000 0.981 328 R CB -0.544 29.731 30.300 -0.043 0.000 0.870 328 R HN 0.539 nan 8.270 nan 0.000 0.451 329 N N 0.941 119.624 118.700 -0.029 0.000 2.336 329 N HA 0.029 4.769 4.740 0.000 0.000 0.189 329 N C 1.459 176.959 175.510 -0.017 0.000 1.113 329 N CA -0.119 52.918 53.050 -0.022 0.000 0.858 329 N CB 0.343 38.815 38.487 -0.024 0.000 0.970 329 N HN 0.163 nan 8.380 nan 0.000 0.471 330 L N 1.228 122.440 121.223 -0.017 0.000 2.042 330 L HA -0.118 4.222 4.340 0.000 0.000 0.210 330 L C -0.694 176.170 176.870 -0.010 0.000 1.076 330 L CA 1.512 56.344 54.840 -0.013 0.000 0.749 330 L CB -1.307 40.745 42.059 -0.013 0.000 0.893 330 L HN 0.127 nan 8.230 nan 0.000 0.432 331 P HA -0.209 nan 4.420 nan 0.000 0.215 331 P C 1.408 178.704 177.300 -0.007 0.000 1.153 331 P CA 1.322 64.418 63.100 -0.008 0.000 0.853 331 P CB -0.101 31.594 31.700 -0.008 0.000 0.788 332 R N -0.722 119.773 120.500 -0.008 0.000 2.235 332 R HA -0.026 4.314 4.340 0.000 0.000 0.213 332 R C 1.798 178.095 176.300 -0.006 0.000 1.059 332 R CA 0.657 56.753 56.100 -0.007 0.000 0.997 332 R CB -0.552 29.744 30.300 -0.008 0.000 0.884 332 R HN 0.156 nan 8.270 nan 0.000 0.462 333 L N 0.382 121.601 121.223 -0.007 0.000 2.298 333 L HA 0.058 4.398 4.340 0.000 0.000 0.209 333 L C 2.104 178.971 176.870 -0.005 0.000 1.084 333 L CA 1.286 56.122 54.840 -0.006 0.000 0.816 333 L CB -0.040 42.014 42.059 -0.008 0.000 0.967 333 L HN 0.122 nan 8.230 nan 0.000 0.460 334 E N -0.457 119.740 120.200 -0.005 0.000 2.150 334 E HA -0.268 4.082 4.350 0.000 0.000 0.193 334 E C 1.970 178.568 176.600 -0.003 0.000 0.985 334 E CA 1.016 57.414 56.400 -0.004 0.000 0.814 334 E CB 0.045 29.743 29.700 -0.004 0.000 0.752 334 E HN 0.505 nan 8.360 nan 0.000 0.466 335 E N -0.004 120.194 120.200 -0.004 0.000 2.204 335 E HA -0.169 4.182 4.350 0.000 0.000 0.194 335 E C 1.928 178.527 176.600 -0.002 0.000 0.989 335 E CA 0.650 57.048 56.400 -0.003 0.000 0.824 335 E CB 0.192 29.890 29.700 -0.003 0.000 0.756 335 E HN 0.177 nan 8.360 nan 0.000 0.477 336 R N -0.392 120.106 120.500 -0.003 0.000 2.156 336 R HA 0.119 4.460 4.340 0.000 0.000 0.207 336 R C 2.304 178.603 176.300 -0.002 0.000 1.040 336 R CA 0.494 56.593 56.100 -0.002 0.000 1.013 336 R CB 0.122 30.420 30.300 -0.003 0.000 0.931 336 R HN 0.205 nan 8.270 nan 0.000 0.465 337 I N 0.644 121.213 120.570 -0.002 0.000 2.439 337 I HA -0.156 4.014 4.170 0.000 0.000 0.251 337 I C 2.458 178.575 176.117 -0.001 0.000 1.139 337 I CA 0.765 62.064 61.300 -0.002 0.000 1.438 337 I CB -0.340 37.659 38.000 -0.002 0.000 1.085 337 I HN 0.134 nan 8.210 nan 0.000 0.427 338 A N 1.353 124.172 122.820 -0.002 0.000 1.828 338 A HA -0.195 4.125 4.320 0.000 0.000 0.215 338 A C 2.604 180.188 177.584 -0.001 0.000 1.203 338 A CA 1.999 54.035 52.037 -0.001 0.000 0.614 338 A CB -1.190 17.809 19.000 -0.002 0.000 0.844 338 A HN 0.379 nan 8.150 nan 0.000 0.445 339 A N -1.104 121.715 122.820 -0.001 0.000 2.054 339 A HA -0.159 4.161 4.320 0.000 0.000 0.223 339 A C 2.054 179.637 177.584 -0.001 0.000 1.169 339 A CA 1.875 53.912 52.037 -0.001 0.000 0.655 339 A CB -0.521 18.478 19.000 -0.001 0.000 0.812 339 A HN 0.459 nan 8.150 nan 0.000 0.462 340 L N -0.482 120.741 121.223 -0.001 0.000 2.240 340 L HA -0.022 4.318 4.340 0.000 0.000 0.211 340 L C 1.697 178.567 176.870 -0.000 0.000 1.106 340 L CA 1.671 56.510 54.840 -0.001 0.000 0.793 340 L CB -1.117 40.942 42.059 -0.001 0.000 0.927 340 L HN 0.506 nan 8.230 nan 0.000 0.446 341 E N -0.605 119.595 120.200 -0.000 0.000 2.512 341 E HA -0.177 4.173 4.350 0.000 0.000 0.195 341 E C 1.256 177.856 176.600 -0.000 0.000 1.083 341 E CA -0.010 56.390 56.400 -0.000 0.000 0.873 341 E CB 0.080 29.779 29.700 -0.000 0.000 0.897 341 E HN 0.071 nan 8.360 nan 0.000 0.514 342 K N 1.025 121.425 120.400 -0.000 0.000 2.611 342 K HA -0.021 4.299 4.320 0.000 0.000 0.193 342 K C -0.046 176.554 176.600 -0.000 0.000 1.026 342 K CA 0.004 56.291 56.287 -0.000 0.000 1.063 342 K CB -0.316 32.184 32.500 -0.000 0.000 0.839 342 K HN 0.109 nan 8.250 nan 0.000 0.505 343 L N -2.224 118.999 121.223 -0.000 0.000 2.319 343 L HA 0.216 4.556 4.340 0.000 0.000 0.280 343 L C 0.601 177.471 176.870 0.000 0.000 1.099 343 L CA -0.133 54.708 54.840 0.000 0.000 0.828 343 L CB 1.380 43.439 42.059 0.000 0.000 1.150 343 L HN -0.191 nan 8.230 nan 0.000 0.442 344 V N 1.381 121.295 119.914 0.000 0.000 2.521 344 V HA 0.060 4.181 4.120 0.000 0.000 0.239 344 V C 1.203 177.297 176.094 0.000 0.000 1.053 344 V CA 0.931 63.231 62.300 0.000 0.000 1.073 344 V CB -0.878 30.945 31.823 0.000 0.000 0.746 344 V HN 1.093 nan 8.190 nan 0.000 0.476 345 Q N 0.000 119.800 119.800 0.000 0.000 2.315 345 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 345 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 345 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 345 Q HN 0.000 nan 8.270 nan 0.000 0.481