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 2fni_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEFAYSEPC LDKEDKKAVL EVLNSKQLTQ GKRSLLFEEA LCEFLGVKHA DATA SEQUENCE LVFNSATSAL LTLYRNFSEF SADRNEIITT PISFVATANM LLESGYTPVF DATA SEQUENCE AGIKNDGNID ELALEKLINE RTKAIVSVDY AGKSVEVESV QKLCKKHSLS DATA SEQUENCE FLSDSSHALG SEYQNKKVGG FALASVFSFH AIKPITTAEG GAVVTNDSEL DATA SEQUENCE HEKMKLFRSH GMLKKDFFEG EVKSIGHNFR LNEIQSALGL SQLKKAPFLM DATA SEQUENCE QKREEAALTY DRIFKDNPYF TPLHPLLKDK SSNHLYPILM HQKFFTCKKL DATA SEQUENCE ILESLHKRGI LAQVHYKPIY QYQLYQQLFN TAPLKSAEDF YHAEISLPCH DATA SEQUENCE ANLNLESVQN IAHSVLKTFE SFKI 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 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 K N 1.584 121.885 120.400 -0.164 0.000 4.290 2 K HA 0.190 4.511 4.320 0.002 0.000 0.551 2 K C -0.651 175.652 176.600 -0.495 0.000 1.169 2 K CA 1.096 57.195 56.287 -0.312 0.000 1.215 2 K CB -2.942 29.432 32.500 -0.211 0.000 1.818 2 K HN 1.466 nan 8.250 nan 0.000 0.392 3 E N 0.362 120.275 120.200 -0.478 0.000 2.151 3 E HA 0.704 5.055 4.350 0.002 0.000 0.275 3 E C -0.661 175.652 176.600 -0.478 0.000 0.936 3 E CA -0.982 55.189 56.400 -0.381 0.000 0.777 3 E CB 0.803 30.397 29.700 -0.176 0.000 1.108 3 E HN 0.442 nan 8.360 nan 0.000 0.401 4 F N 1.593 121.546 119.950 0.004 0.000 2.388 4 F HA 0.409 4.937 4.527 0.002 0.000 0.358 4 F C 0.735 176.553 175.800 0.030 0.000 1.122 4 F CA -0.844 57.180 58.000 0.041 0.000 1.056 4 F CB 1.239 40.278 39.000 0.064 0.000 1.155 4 F HN 0.430 nan 8.300 nan 0.000 0.461 5 A N 2.932 125.860 122.820 0.180 0.000 2.327 5 A HA 0.190 4.512 4.320 0.002 0.000 0.255 5 A C 0.634 178.332 177.584 0.190 0.000 1.099 5 A CA -0.295 51.813 52.037 0.119 0.000 0.801 5 A CB 0.036 19.037 19.000 0.002 0.000 1.062 5 A HN 0.916 nan 8.150 nan 0.000 0.496 6 Y N -0.444 119.930 120.300 0.123 0.000 2.457 6 Y HA 0.368 4.919 4.550 0.003 0.000 0.292 6 Y C 0.760 176.751 175.900 0.153 0.000 1.125 6 Y CA 0.620 58.796 58.100 0.126 0.000 1.254 6 Y CB -0.148 38.373 38.460 0.101 0.000 1.012 6 Y HN 0.533 nan 8.280 nan 0.000 0.555 7 S N -0.233 115.205 115.700 -0.437 0.000 2.596 7 S HA 0.569 5.040 4.470 0.002 0.000 0.270 7 S C -1.686 172.704 174.600 -0.350 0.000 1.155 7 S CA -0.512 57.528 58.200 -0.265 0.000 0.827 7 S CB 1.683 64.660 63.200 -0.372 0.000 1.130 7 S HN 0.569 nan 8.310 nan 0.000 0.467 8 E N 1.358 121.311 120.200 -0.411 0.000 2.407 8 E HA 0.566 4.917 4.350 0.002 0.000 0.279 8 E C -3.147 173.294 176.600 -0.265 0.000 1.012 8 E CA -2.113 54.057 56.400 -0.384 0.000 0.800 8 E CB 1.573 30.980 29.700 -0.489 0.000 1.276 8 E HN 0.388 nan 8.360 nan 0.000 0.452 9 P HA 0.167 nan 4.420 nan 0.000 0.275 9 P C -0.462 176.792 177.300 -0.077 0.000 1.228 9 P CA -0.415 62.625 63.100 -0.100 0.000 0.786 9 P CB 0.595 32.238 31.700 -0.096 0.000 0.927 10 C N 3.646 122.933 119.300 -0.022 0.000 2.492 10 C HA 0.424 4.886 4.460 0.002 0.000 0.284 10 C C 0.122 175.119 174.990 0.011 0.000 1.082 10 C CA -0.451 58.576 59.018 0.015 0.000 1.555 10 C CB -1.186 26.599 27.740 0.074 0.000 1.798 10 C HN 0.424 nan 8.230 nan 0.000 0.413 11 L N 3.439 124.655 121.223 -0.012 0.000 2.375 11 L HA 0.694 5.035 4.340 0.002 0.000 0.268 11 L C 0.251 177.111 176.870 -0.016 0.000 1.058 11 L CA 0.658 55.484 54.840 -0.024 0.000 0.803 11 L CB 1.002 43.036 42.059 -0.041 0.000 1.212 11 L HN 0.678 nan 8.230 nan 0.000 0.451 12 D N -0.435 119.947 120.400 -0.029 0.000 2.732 12 D HA 0.455 5.096 4.640 0.002 0.000 0.292 12 D C 0.674 176.949 176.300 -0.043 0.000 1.135 12 D CA -0.089 53.892 54.000 -0.032 0.000 1.071 12 D CB 0.571 41.348 40.800 -0.038 0.000 1.457 12 D HN 0.281 nan 8.370 nan 0.000 0.547 13 K N 0.102 120.477 120.400 -0.042 0.000 2.052 13 K HA -0.230 4.091 4.320 0.002 0.000 0.215 13 K C 1.598 178.168 176.600 -0.051 0.000 1.053 13 K CA 2.434 58.696 56.287 -0.043 0.000 0.934 13 K CB -1.505 30.971 32.500 -0.041 0.000 0.717 13 K HN 0.638 nan 8.250 nan 0.000 0.450 14 E N 1.247 121.411 120.200 -0.060 0.000 2.049 14 E HA -0.209 4.143 4.350 0.002 0.000 0.198 14 E C 1.908 178.465 176.600 -0.071 0.000 1.007 14 E CA 1.514 57.874 56.400 -0.067 0.000 0.809 14 E CB -0.591 29.062 29.700 -0.078 0.000 0.749 14 E HN 0.687 nan 8.360 nan 0.000 0.450 15 D N 1.094 121.450 120.400 -0.074 0.000 2.116 15 D HA -0.156 4.486 4.640 0.002 0.000 0.193 15 D C 1.954 178.209 176.300 -0.075 0.000 0.998 15 D CA 1.350 55.301 54.000 -0.083 0.000 0.836 15 D CB -0.163 40.591 40.800 -0.077 0.000 0.951 15 D HN 0.245 nan 8.370 nan 0.000 0.449 16 K N 0.803 121.166 120.400 -0.060 0.000 2.001 16 K HA -0.106 4.215 4.320 0.002 0.000 0.208 16 K C 2.117 178.687 176.600 -0.050 0.000 1.048 16 K CA 0.756 57.011 56.287 -0.052 0.000 0.932 16 K CB -0.113 32.361 32.500 -0.042 0.000 0.715 16 K HN -0.001 nan 8.250 nan 0.000 0.437 17 K N 1.359 121.730 120.400 -0.049 0.000 2.077 17 K HA -0.255 4.067 4.320 0.002 0.000 0.213 17 K C 2.139 178.709 176.600 -0.051 0.000 1.051 17 K CA 1.832 58.092 56.287 -0.046 0.000 0.929 17 K CB -0.266 32.207 32.500 -0.045 0.000 0.715 17 K HN 0.177 nan 8.250 nan 0.000 0.451 18 A N 0.710 123.493 122.820 -0.063 0.000 1.940 18 A HA -0.114 4.207 4.320 0.002 0.000 0.219 18 A C 2.302 179.843 177.584 -0.071 0.000 1.176 18 A CA 1.819 53.812 52.037 -0.073 0.000 0.631 18 A CB -0.548 18.395 19.000 -0.096 0.000 0.814 18 A HN 0.225 nan 8.150 nan 0.000 0.446 19 V N 0.059 119.931 119.914 -0.069 0.000 2.453 19 V HA -0.187 3.934 4.120 0.002 0.000 0.247 19 V C 2.506 178.573 176.094 -0.046 0.000 1.048 19 V CA 1.391 63.654 62.300 -0.062 0.000 1.049 19 V CB -0.599 31.187 31.823 -0.061 0.000 0.672 19 V HN 0.537 nan 8.190 nan 0.000 0.457 20 L N 0.651 121.850 121.223 -0.041 0.000 1.971 20 L HA -0.256 4.085 4.340 0.002 0.000 0.215 20 L C 2.835 179.688 176.870 -0.029 0.000 1.072 20 L CA 2.760 57.581 54.840 -0.032 0.000 0.758 20 L CB -0.943 41.098 42.059 -0.030 0.000 0.889 20 L HN 0.607 nan 8.230 nan 0.000 0.433 21 E N -0.531 119.650 120.200 -0.032 0.000 2.209 21 E HA -0.186 4.166 4.350 0.002 0.000 0.196 21 E C 1.986 178.571 176.600 -0.026 0.000 0.993 21 E CA 1.427 57.810 56.400 -0.028 0.000 0.819 21 E CB -0.471 29.211 29.700 -0.030 0.000 0.745 21 E HN 0.333 nan 8.360 nan 0.000 0.477 22 V N 1.732 121.628 119.914 -0.031 0.000 2.358 22 V HA -0.213 3.909 4.120 0.002 0.000 0.246 22 V C 2.389 178.471 176.094 -0.019 0.000 1.047 22 V CA 1.427 63.711 62.300 -0.026 0.000 1.035 22 V CB -0.496 31.307 31.823 -0.034 0.000 0.658 22 V HN 0.298 nan 8.190 nan 0.000 0.452 23 L N 0.586 121.797 121.223 -0.020 0.000 2.362 23 L HA -0.096 4.246 4.340 0.002 0.000 0.219 23 L C 1.945 178.809 176.870 -0.011 0.000 1.134 23 L CA 0.898 55.730 54.840 -0.014 0.000 0.807 23 L CB -0.622 41.427 42.059 -0.015 0.000 0.927 23 L HN 0.410 nan 8.230 nan 0.000 0.447 24 N N -0.847 117.845 118.700 -0.013 0.000 2.412 24 N HA -0.027 4.714 4.740 0.002 0.000 0.184 24 N C 0.823 176.328 175.510 -0.008 0.000 1.101 24 N CA 0.215 53.259 53.050 -0.010 0.000 0.881 24 N CB 0.247 38.726 38.487 -0.012 0.000 0.969 24 N HN 0.119 nan 8.380 nan 0.000 0.459 25 S N 0.411 116.106 115.700 -0.008 0.000 2.610 25 S HA 0.201 4.672 4.470 0.002 0.000 0.273 25 S C 1.091 175.691 174.600 0.000 0.000 1.274 25 S CA -0.529 57.668 58.200 -0.005 0.000 1.023 25 S CB 1.063 64.259 63.200 -0.007 0.000 0.962 25 S HN -0.103 nan 8.310 nan 0.000 0.523 26 K N 1.637 122.039 120.400 0.003 0.000 2.486 26 K HA 0.104 4.425 4.320 0.002 0.000 0.194 26 K C 0.131 176.738 176.600 0.013 0.000 1.033 26 K CA 0.367 56.659 56.287 0.008 0.000 1.004 26 K CB -0.143 32.363 32.500 0.010 0.000 0.798 26 K HN 0.474 nan 8.250 nan 0.000 0.495 27 Q N 1.068 120.874 119.800 0.010 0.000 2.560 27 Q HA 0.246 4.587 4.340 0.002 0.000 0.238 27 Q C 0.487 176.494 176.000 0.012 0.000 1.079 27 Q CA 0.022 55.833 55.803 0.014 0.000 0.866 27 Q CB 0.413 29.158 28.738 0.012 0.000 1.153 27 Q HN 0.084 nan 8.270 nan 0.000 0.530 28 L N 0.371 121.603 121.223 0.015 0.000 2.529 28 L HA 0.252 4.593 4.340 0.002 0.000 0.223 28 L C 0.677 177.558 176.870 0.018 0.000 1.113 28 L CA 0.491 55.339 54.840 0.013 0.000 0.861 28 L CB 0.573 42.641 42.059 0.014 0.000 1.012 28 L HN 0.433 nan 8.230 nan 0.000 0.461 29 T N -1.611 112.957 114.554 0.025 0.000 2.802 29 T HA 0.235 4.587 4.350 0.002 0.000 0.311 29 T C -1.433 173.287 174.700 0.034 0.000 1.405 29 T CA -0.479 61.639 62.100 0.031 0.000 1.016 29 T CB 1.332 70.222 68.868 0.038 0.000 1.352 29 T HN 0.235 nan 8.240 nan 0.000 0.498 30 Q N 0.272 120.093 119.800 0.035 0.000 2.447 30 Q HA -0.129 4.213 4.340 0.002 0.000 0.348 30 Q C 0.162 176.182 176.000 0.034 0.000 1.421 30 Q CA 0.768 56.591 55.803 0.034 0.000 0.978 30 Q CB -1.929 26.833 28.738 0.039 0.000 1.191 30 Q HN 0.911 nan 8.270 nan 0.000 0.371 31 G N -1.062 107.757 108.800 0.031 0.000 3.022 31 G HA2 0.606 4.568 3.960 0.002 0.000 0.284 31 G HA3 0.606 4.568 3.960 0.002 0.000 0.284 31 G C 0.374 175.290 174.900 0.027 0.000 1.375 31 G CA -0.165 44.951 45.100 0.026 0.000 0.902 31 G HN 0.129 nan 8.290 nan 0.000 0.538 32 K N -0.487 119.925 120.400 0.020 0.000 2.211 32 K HA 0.041 4.362 4.320 0.002 0.000 0.203 32 K C 2.223 178.840 176.600 0.028 0.000 1.050 32 K CA 1.689 57.989 56.287 0.021 0.000 0.945 32 K CB -0.445 32.062 32.500 0.012 0.000 0.732 32 K HN 0.493 nan 8.250 nan 0.000 0.451 33 R N 0.587 121.101 120.500 0.024 0.000 2.119 33 R HA -0.057 4.284 4.340 0.002 0.000 0.222 33 R C 2.816 179.158 176.300 0.071 0.000 1.088 33 R CA 1.480 57.595 56.100 0.025 0.000 0.984 33 R CB -0.077 30.217 30.300 -0.010 0.000 0.884 33 R HN 0.641 nan 8.270 nan 0.000 0.447 34 S N 1.095 116.843 115.700 0.081 0.000 2.383 34 S HA -0.073 4.399 4.470 0.002 0.000 0.227 34 S C 2.057 176.730 174.600 0.122 0.000 1.026 34 S CA 0.748 59.030 58.200 0.136 0.000 0.981 34 S CB -0.400 62.857 63.200 0.095 0.000 0.818 34 S HN 0.183 nan 8.310 nan 0.000 0.472 35 L N 0.724 121.995 121.223 0.080 0.000 2.046 35 L HA -0.026 4.316 4.340 0.002 0.000 0.208 35 L C 2.685 179.597 176.870 0.071 0.000 1.077 35 L CA 1.154 56.034 54.840 0.067 0.000 0.747 35 L CB -0.621 41.469 42.059 0.052 0.000 0.896 35 L HN 0.304 nan 8.230 nan 0.000 0.432 36 L N -1.376 119.894 121.223 0.078 0.000 2.017 36 L HA -0.261 4.080 4.340 0.002 0.000 0.208 36 L C 2.600 179.552 176.870 0.137 0.000 1.073 36 L CA 1.187 56.075 54.840 0.080 0.000 0.745 36 L CB -0.502 41.592 42.059 0.058 0.000 0.894 36 L HN 0.211 nan 8.230 nan 0.000 0.432 37 F N 1.215 121.143 119.950 -0.037 0.000 2.171 37 F HA -0.210 4.319 4.527 0.002 0.000 0.300 37 F C 2.365 178.147 175.800 -0.031 0.000 1.090 37 F CA 1.589 59.551 58.000 -0.064 0.000 1.293 37 F CB -0.359 38.585 39.000 -0.093 0.000 1.013 37 F HN 0.114 nan 8.300 nan 0.000 0.486 38 E N -0.140 120.035 120.200 -0.041 0.000 2.077 38 E HA -0.215 4.137 4.350 0.002 0.000 0.193 38 E C 2.141 178.708 176.600 -0.055 0.000 0.989 38 E CA 1.494 57.832 56.400 -0.103 0.000 0.800 38 E CB -0.216 29.486 29.700 0.002 0.000 0.746 38 E HN 0.523 nan 8.360 nan 0.000 0.452 39 E N 0.398 120.595 120.200 -0.004 0.000 2.077 39 E HA -0.182 4.169 4.350 0.002 0.000 0.193 39 E C 2.066 178.667 176.600 0.003 0.000 0.989 39 E CA 0.878 57.277 56.400 -0.002 0.000 0.800 39 E CB -0.097 29.610 29.700 0.012 0.000 0.746 39 E HN 0.222 nan 8.360 nan 0.000 0.452 40 A N 0.976 123.811 122.820 0.025 0.000 1.933 40 A HA -0.173 4.148 4.320 0.002 0.000 0.218 40 A C 2.147 179.754 177.584 0.038 0.000 1.175 40 A CA 1.029 53.096 52.037 0.050 0.000 0.628 40 A CB -0.577 18.482 19.000 0.097 0.000 0.814 40 A HN 0.150 nan 8.150 nan 0.000 0.444 41 L N -0.966 120.223 121.223 -0.056 0.000 2.017 41 L HA -0.256 4.086 4.340 0.002 0.000 0.208 41 L C 2.749 179.635 176.870 0.026 0.000 1.073 41 L CA 1.421 56.222 54.840 -0.065 0.000 0.745 41 L CB -0.651 41.283 42.059 -0.209 0.000 0.894 41 L HN 0.494 nan 8.230 nan 0.000 0.432 42 C N -0.145 119.150 119.300 -0.008 0.000 2.413 42 C HA -0.169 4.292 4.460 0.002 0.000 0.276 42 C C 2.646 177.635 174.990 -0.002 0.000 1.248 42 C CA 0.866 59.874 59.018 -0.018 0.000 1.742 42 C CB -0.781 26.924 27.740 -0.058 0.000 2.017 42 C HN 0.512 nan 8.230 nan 0.000 0.481 43 E N -0.586 119.630 120.200 0.026 0.000 2.112 43 E HA -0.143 4.208 4.350 0.002 0.000 0.190 43 E C 1.836 178.468 176.600 0.054 0.000 0.979 43 E CA 0.897 57.313 56.400 0.028 0.000 0.814 43 E CB -0.266 29.458 29.700 0.039 0.000 0.762 43 E HN 0.693 nan 8.360 nan 0.000 0.460 44 F N 1.271 121.197 119.950 -0.040 0.000 2.095 44 F HA -0.159 4.369 4.527 0.002 0.000 0.298 44 F C 1.754 177.528 175.800 -0.043 0.000 1.104 44 F CA 1.393 59.371 58.000 -0.036 0.000 1.232 44 F CB 0.072 39.045 39.000 -0.044 0.000 0.987 44 F HN -0.083 nan 8.300 nan 0.000 0.475 45 L N -0.668 120.557 121.223 0.002 0.000 2.529 45 L HA 0.244 4.586 4.340 0.002 0.000 0.223 45 L C 1.701 178.503 176.870 -0.112 0.000 1.113 45 L CA 0.550 55.341 54.840 -0.081 0.000 0.861 45 L CB -0.934 41.141 42.059 0.028 0.000 1.012 45 L HN 0.348 nan 8.230 nan 0.000 0.461 46 G N 1.466 110.212 108.800 -0.090 0.000 2.225 46 G HA2 -0.255 3.706 3.960 0.002 0.000 0.267 46 G HA3 -0.255 3.706 3.960 0.002 0.000 0.267 46 G C 0.279 175.125 174.900 -0.089 0.000 1.024 46 G CA 0.484 45.531 45.100 -0.089 0.000 0.784 46 G HN 0.297 nan 8.290 nan 0.000 0.507 47 V N -3.916 115.953 119.914 -0.075 0.000 3.211 47 V HA 0.788 4.910 4.120 0.002 0.000 0.319 47 V C 1.335 177.358 176.094 -0.119 0.000 1.096 47 V CA 0.002 62.255 62.300 -0.078 0.000 1.029 47 V CB 1.735 33.537 31.823 -0.035 0.000 1.137 47 V HN 0.077 nan 8.190 nan 0.000 0.453 48 K N -1.235 119.066 120.400 -0.165 0.000 2.352 48 K HA 0.257 4.578 4.320 0.002 0.000 0.194 48 K C -0.086 176.066 176.600 -0.746 0.000 1.038 48 K CA 0.136 56.193 56.287 -0.383 0.000 1.023 48 K CB 0.162 32.458 32.500 -0.340 0.000 0.840 48 K HN 0.884 nan 8.250 nan 0.000 0.519 49 H N -1.348 117.650 119.070 -0.120 0.000 2.996 49 H HA 0.488 5.046 4.556 0.003 0.000 0.368 49 H C -1.499 173.807 175.328 -0.038 0.000 1.185 49 H CA -0.817 55.093 56.048 -0.229 0.000 1.160 49 H CB 2.148 31.657 29.762 -0.422 0.000 1.820 49 H HN 0.054 nan 8.280 nan 0.000 0.547 50 A N 2.961 125.869 122.820 0.147 0.000 2.459 50 A HA 0.629 4.950 4.320 0.002 0.000 0.296 50 A C -1.430 176.303 177.584 0.248 0.000 1.039 50 A CA -0.574 51.574 52.037 0.185 0.000 0.698 50 A CB 1.346 20.379 19.000 0.055 0.000 1.261 50 A HN 0.479 nan 8.150 nan 0.000 0.405 51 L N 2.671 124.031 121.223 0.227 0.000 2.385 51 L HA 0.670 5.011 4.340 0.002 0.000 0.273 51 L C -0.363 176.521 176.870 0.024 0.000 0.990 51 L CA -1.168 53.715 54.840 0.072 0.000 0.821 51 L CB 2.150 44.219 42.059 0.017 0.000 1.279 51 L HN 0.670 nan 8.230 nan 0.000 0.412 52 V N -0.495 119.347 119.914 -0.119 0.000 2.472 52 V HA 0.628 4.750 4.120 0.002 0.000 0.290 52 V C -0.619 175.374 176.094 -0.168 0.000 1.037 52 V CA -0.478 61.849 62.300 0.047 0.000 0.908 52 V CB 1.349 33.262 31.823 0.151 0.000 0.985 52 V HN 0.473 nan 8.190 nan 0.000 0.454 53 F N 2.263 122.334 119.950 0.201 0.000 2.618 53 F HA 0.469 4.998 4.527 0.003 0.000 0.332 53 F C 1.443 177.344 175.800 0.167 0.000 1.061 53 F CA -0.619 57.483 58.000 0.170 0.000 0.974 53 F CB 1.811 40.876 39.000 0.108 0.000 1.310 53 F HN 0.638 nan 8.300 nan 0.000 0.491 54 N N -0.204 118.701 118.700 0.343 0.000 2.289 54 N HA -0.068 4.673 4.740 0.002 0.000 0.184 54 N C -0.138 175.481 175.510 0.180 0.000 1.016 54 N CA 1.072 54.258 53.050 0.226 0.000 0.872 54 N CB 0.036 38.640 38.487 0.195 0.000 0.973 54 N HN 0.495 nan 8.380 nan 0.000 0.433 55 S N -3.452 112.332 115.700 0.141 0.000 2.588 55 S HA 0.697 5.168 4.470 0.002 0.000 0.269 55 S C 0.309 174.896 174.600 -0.023 0.000 1.157 55 S CA -0.575 57.662 58.200 0.061 0.000 0.824 55 S CB 1.146 64.350 63.200 0.007 0.000 1.126 55 S HN 0.132 nan 8.310 nan 0.000 0.464 56 A N 0.905 123.685 122.820 -0.067 0.000 2.014 56 A HA 0.131 4.453 4.320 0.002 0.000 0.218 56 A C 1.863 179.311 177.584 -0.227 0.000 1.163 56 A CA 1.857 53.800 52.037 -0.157 0.000 0.652 56 A CB -1.480 17.431 19.000 -0.147 0.000 0.808 56 A HN 0.895 nan 8.150 nan 0.000 0.449 57 T N -0.176 114.272 114.554 -0.176 0.000 2.867 57 T HA -0.070 4.282 4.350 0.002 0.000 0.268 57 T C 2.143 176.637 174.700 -0.344 0.000 1.057 57 T CA 1.575 63.555 62.100 -0.200 0.000 1.136 57 T CB -0.165 68.642 68.868 -0.101 0.000 0.874 57 T HN 0.445 nan 8.240 nan 0.000 0.466 58 S N 1.225 116.659 115.700 -0.443 0.000 2.387 58 S HA 0.104 4.575 4.470 0.002 0.000 0.226 58 S C 2.591 176.747 174.600 -0.741 0.000 1.026 58 S CA 0.720 58.475 58.200 -0.741 0.000 0.972 58 S CB -0.423 62.215 63.200 -0.938 0.000 0.814 58 S HN 0.582 nan 8.310 nan 0.000 0.477 59 A N 1.695 124.039 122.820 -0.793 0.000 1.877 59 A HA -0.041 4.281 4.320 0.002 0.000 0.216 59 A C 2.101 179.248 177.584 -0.727 0.000 1.186 59 A CA 1.218 52.595 52.037 -1.099 0.000 0.620 59 A CB -0.808 17.802 19.000 -0.650 0.000 0.822 59 A HN 0.439 nan 8.150 nan 0.000 0.443 60 L N -1.145 119.720 121.223 -0.597 0.000 2.012 60 L HA -0.196 4.146 4.340 0.002 0.000 0.210 60 L C 2.581 178.982 176.870 -0.783 0.000 1.073 60 L CA 1.360 55.748 54.840 -0.753 0.000 0.748 60 L CB -0.565 41.101 42.059 -0.654 0.000 0.891 60 L HN 0.493 nan 8.230 nan 0.000 0.431 61 L N -0.488 120.457 121.223 -0.463 0.000 1.989 61 L HA -0.229 4.112 4.340 0.002 0.000 0.211 61 L C 2.477 179.229 176.870 -0.198 0.000 1.071 61 L CA 2.276 56.989 54.840 -0.212 0.000 0.749 61 L CB -0.861 41.137 42.059 -0.101 0.000 0.890 61 L HN 0.184 nan 8.230 nan 0.000 0.431 62 T N -0.111 114.296 114.554 -0.246 0.000 2.720 62 T HA -0.206 4.146 4.350 0.002 0.000 0.268 62 T C 1.788 176.318 174.700 -0.283 0.000 1.037 62 T CA 1.710 63.635 62.100 -0.291 0.000 1.144 62 T CB -0.465 68.359 68.868 -0.073 0.000 0.864 62 T HN 0.288 nan 8.240 nan 0.000 0.444 63 L N 0.324 121.383 121.223 -0.272 0.000 1.976 63 L HA -0.023 4.318 4.340 0.002 0.000 0.209 63 L C 2.147 179.086 176.870 0.116 0.000 1.071 63 L CA 1.651 56.413 54.840 -0.130 0.000 0.746 63 L CB -0.998 40.908 42.059 -0.255 0.000 0.890 63 L HN 0.408 nan 8.230 nan 0.000 0.432 64 Y N -0.860 119.426 120.300 -0.023 0.000 2.151 64 Y HA -0.286 4.266 4.550 0.004 0.000 0.284 64 Y C 2.616 178.718 175.900 0.336 0.000 1.166 64 Y CA 0.617 58.795 58.100 0.129 0.000 1.163 64 Y CB -0.223 38.273 38.460 0.059 0.000 0.974 64 Y HN 0.162 nan 8.280 nan 0.000 0.511 65 R N 0.253 120.889 120.500 0.227 0.000 2.189 65 R HA -0.080 4.261 4.340 0.002 0.000 0.218 65 R C 0.640 176.932 176.300 -0.015 0.000 1.074 65 R CA 1.049 57.184 56.100 0.058 0.000 0.991 65 R CB -0.439 29.695 30.300 -0.276 0.000 0.883 65 R HN 0.478 nan 8.270 nan 0.000 0.457 66 N N -0.805 117.893 118.700 -0.002 0.000 2.166 66 N HA 0.018 4.760 4.740 0.002 0.000 0.213 66 N C 0.888 176.415 175.510 0.029 0.000 1.222 66 N CA -0.176 52.848 53.050 -0.043 0.000 0.900 66 N CB 0.260 38.679 38.487 -0.113 0.000 1.055 66 N HN 0.149 nan 8.380 nan 0.000 0.515 67 F N -0.440 119.516 119.950 0.011 0.000 2.502 67 F HA 0.307 4.835 4.527 0.002 0.000 0.298 67 F C 0.701 176.522 175.800 0.034 0.000 1.111 67 F CA 0.035 58.045 58.000 0.016 0.000 1.445 67 F CB -0.015 38.989 39.000 0.008 0.000 1.081 67 F HN -0.126 nan 8.300 nan 0.000 0.558 68 S N -0.865 114.366 115.700 -0.782 0.000 2.611 68 S HA 0.299 4.771 4.470 0.002 0.000 0.268 68 S C -1.346 173.040 174.600 -0.357 0.000 1.156 68 S CA -1.020 56.832 58.200 -0.580 0.000 0.817 68 S CB 1.032 63.749 63.200 -0.804 0.000 1.122 68 S HN 0.306 nan 8.310 nan 0.000 0.466 69 E N 0.679 120.768 120.200 -0.185 0.000 2.349 69 E HA 0.332 4.684 4.350 0.002 0.000 0.262 69 E C -1.005 175.573 176.600 -0.035 0.000 1.088 69 E CA -0.381 55.981 56.400 -0.065 0.000 0.899 69 E CB 0.676 30.358 29.700 -0.029 0.000 1.044 69 E HN 0.463 nan 8.360 nan 0.000 0.420 70 F N 1.408 121.296 119.950 -0.104 0.000 2.410 70 F HA 0.203 4.731 4.527 0.001 0.000 0.348 70 F C -0.050 175.683 175.800 -0.111 0.000 1.106 70 F CA -0.051 57.863 58.000 -0.143 0.000 1.163 70 F CB 1.109 39.983 39.000 -0.210 0.000 1.129 70 F HN 0.185 nan 8.300 nan 0.000 0.516 71 S N 4.590 119.772 115.700 -0.863 0.000 2.532 71 S HA 0.615 5.086 4.470 0.002 0.000 0.299 71 S C 0.517 174.601 174.600 -0.860 0.000 1.105 71 S CA -0.206 57.659 58.200 -0.559 0.000 1.018 71 S CB 1.434 64.446 63.200 -0.313 0.000 1.021 71 S HN 0.996 nan 8.310 nan 0.000 0.483 72 A N 3.391 125.994 122.820 -0.361 0.000 2.125 72 A HA -0.005 4.316 4.320 0.002 0.000 0.219 72 A C 1.365 178.843 177.584 -0.176 0.000 1.156 72 A CA 1.485 53.424 52.037 -0.163 0.000 0.671 72 A CB -0.351 18.693 19.000 0.073 0.000 0.794 72 A HN 0.851 nan 8.150 nan 0.000 0.459 73 D N -0.819 119.466 120.400 -0.192 0.000 2.327 73 D HA 0.041 4.682 4.640 0.002 0.000 0.205 73 D C 0.649 176.873 176.300 -0.127 0.000 0.989 73 D CA 0.523 54.453 54.000 -0.118 0.000 0.873 73 D CB 0.067 40.817 40.800 -0.083 0.000 0.955 73 D HN 0.368 nan 8.370 nan 0.000 0.515 74 R N 1.054 121.431 120.500 -0.205 0.000 3.057 74 R HA 0.221 4.562 4.340 0.002 0.000 0.291 74 R C 0.314 176.526 176.300 -0.147 0.000 1.394 74 R CA -0.102 55.917 56.100 -0.135 0.000 1.630 74 R CB -0.199 30.042 30.300 -0.098 0.000 1.268 74 R HN 0.158 nan 8.270 nan 0.000 0.621 75 N N -1.257 117.382 118.700 -0.102 0.000 2.205 75 N HA 0.022 4.763 4.740 0.002 0.000 0.201 75 N C -0.311 175.320 175.510 0.202 0.000 1.128 75 N CA -0.410 52.632 53.050 -0.014 0.000 0.867 75 N CB 0.719 39.208 38.487 0.003 0.000 0.996 75 N HN 0.166 nan 8.380 nan 0.000 0.503 76 E N 0.901 121.168 120.200 0.111 0.000 2.191 76 E HA 0.442 4.793 4.350 0.002 0.000 0.278 76 E C -0.925 175.668 176.600 -0.010 0.000 0.972 76 E CA -0.587 55.834 56.400 0.036 0.000 0.804 76 E CB 1.998 31.675 29.700 -0.038 0.000 1.110 76 E HN 0.207 nan 8.360 nan 0.000 0.394 77 I N 4.155 124.661 120.570 -0.107 0.000 2.498 77 I HA 0.329 4.500 4.170 0.002 0.000 0.290 77 I C -0.496 175.460 176.117 -0.269 0.000 1.032 77 I CA -0.769 60.397 61.300 -0.224 0.000 1.073 77 I CB 1.604 39.375 38.000 -0.382 0.000 1.251 77 I HN 0.370 nan 8.210 nan 0.000 0.426 78 I N 4.920 125.347 120.570 -0.239 0.000 2.474 78 I HA 0.377 4.549 4.170 0.002 0.000 0.287 78 I C 0.414 176.393 176.117 -0.229 0.000 1.048 78 I CA 0.347 61.504 61.300 -0.238 0.000 1.383 78 I CB 1.491 39.381 38.000 -0.184 0.000 1.412 78 I HN 0.572 nan 8.210 nan 0.000 0.531 79 T N 2.847 117.263 114.554 -0.230 0.000 2.711 79 T HA 0.295 4.646 4.350 0.002 0.000 0.302 79 T C -0.796 173.891 174.700 -0.021 0.000 1.373 79 T CA -0.485 61.530 62.100 -0.142 0.000 1.000 79 T CB 1.864 70.635 68.868 -0.162 0.000 1.483 79 T HN 0.656 nan 8.240 nan 0.000 0.499 80 T N 1.786 116.361 114.554 0.034 0.000 2.909 80 T HA 0.559 4.911 4.350 0.002 0.000 0.286 80 T C -1.618 173.189 174.700 0.178 0.000 1.002 80 T CA -1.867 60.279 62.100 0.077 0.000 1.074 80 T CB 1.257 70.108 68.868 -0.027 0.000 0.984 80 T HN 0.448 nan 8.240 nan 0.000 0.495 81 P HA 0.150 nan 4.420 nan 0.000 0.231 81 P C 0.309 177.440 177.300 -0.282 0.000 1.168 81 P CA 0.238 63.186 63.100 -0.254 0.000 0.779 81 P CB 0.155 31.647 31.700 -0.348 0.000 0.844 82 I N 0.644 121.111 120.570 -0.171 0.000 2.256 82 I HA 0.323 4.494 4.170 0.002 0.000 0.294 82 I C 0.631 176.728 176.117 -0.032 0.000 1.127 82 I CA -0.005 61.234 61.300 -0.102 0.000 1.247 82 I CB -0.559 37.316 38.000 -0.210 0.000 1.460 82 I HN -0.043 nan 8.210 nan 0.000 0.511 83 S N 5.823 121.391 115.700 -0.220 0.000 2.643 83 S HA 0.426 4.897 4.470 0.002 0.000 0.266 83 S C -1.173 172.810 174.600 -1.029 0.000 1.130 83 S CA -0.614 57.240 58.200 -0.577 0.000 0.817 83 S CB 0.821 63.871 63.200 -0.249 0.000 1.107 83 S HN 0.184 nan 8.310 nan 0.000 0.471 84 F N 2.365 121.619 119.950 -1.159 0.000 2.529 84 F HA 0.327 4.856 4.527 0.004 0.000 0.365 84 F C 1.517 177.173 175.800 -0.240 0.000 1.102 84 F CA 0.374 58.025 58.000 -0.581 0.000 1.271 84 F CB 1.105 40.000 39.000 -0.176 0.000 1.120 84 F HN 0.395 nan 8.300 nan 0.000 0.579 85 V N 6.706 126.121 119.914 -0.832 0.000 2.660 85 V HA -0.289 3.833 4.120 0.002 0.000 0.257 85 V C 2.013 177.885 176.094 -0.370 0.000 1.088 85 V CA 2.287 64.266 62.300 -0.535 0.000 1.106 85 V CB -0.969 30.484 31.823 -0.618 0.000 0.686 85 V HN 0.978 nan 8.190 nan 0.000 0.481 86 A N -0.714 121.849 122.820 -0.428 0.000 1.940 86 A HA -0.230 4.092 4.320 0.002 0.000 0.219 86 A C 2.319 179.901 177.584 -0.002 0.000 1.176 86 A CA 2.549 54.526 52.037 -0.099 0.000 0.631 86 A CB -1.093 17.978 19.000 0.117 0.000 0.814 86 A HN 0.564 nan 8.150 nan 0.000 0.446 87 T N 0.009 114.563 114.554 0.000 0.000 2.759 87 T HA -0.052 4.299 4.350 0.002 0.000 0.269 87 T C 2.035 176.829 174.700 0.157 0.000 1.042 87 T CA 1.773 63.913 62.100 0.066 0.000 1.140 87 T CB -0.274 68.601 68.868 0.012 0.000 0.864 87 T HN 0.625 nan 8.240 nan 0.000 0.455 88 A N 1.248 124.134 122.820 0.109 0.000 1.956 88 A HA 0.126 4.448 4.320 0.002 0.000 0.212 88 A C 2.099 179.847 177.584 0.273 0.000 1.188 88 A CA 0.655 52.804 52.037 0.188 0.000 0.675 88 A CB -0.488 18.641 19.000 0.214 0.000 0.845 88 A HN 0.500 nan 8.150 nan 0.000 0.455 89 N N -0.311 118.525 118.700 0.227 0.000 2.137 89 N HA -0.177 4.565 4.740 0.002 0.000 0.190 89 N C 1.555 177.159 175.510 0.156 0.000 1.017 89 N CA 1.570 54.727 53.050 0.177 0.000 0.859 89 N CB -0.185 38.341 38.487 0.065 0.000 1.002 89 N HN 0.286 nan 8.380 nan 0.000 0.428 90 M N 0.534 120.248 119.600 0.190 0.000 2.319 90 M HA -0.000 4.481 4.480 0.002 0.000 0.265 90 M C 1.934 178.477 176.300 0.404 0.000 1.068 90 M CA 0.851 56.302 55.300 0.252 0.000 1.118 90 M CB -0.887 31.809 32.600 0.160 0.000 1.395 90 M HN 0.196 nan 8.290 nan 0.000 0.435 91 L N -0.456 120.942 121.223 0.292 0.000 1.994 91 L HA -0.232 4.109 4.340 0.002 0.000 0.208 91 L C 2.406 179.385 176.870 0.182 0.000 1.071 91 L CA 1.113 55.985 54.840 0.054 0.000 0.745 91 L CB -0.776 41.203 42.059 -0.134 0.000 0.892 91 L HN 0.229 nan 8.230 nan 0.000 0.431 92 L N -0.565 120.759 121.223 0.168 0.000 1.990 92 L HA -0.239 4.103 4.340 0.002 0.000 0.213 92 L C 2.716 179.634 176.870 0.079 0.000 1.072 92 L CA 1.214 56.128 54.840 0.123 0.000 0.755 92 L CB -0.613 41.497 42.059 0.085 0.000 0.889 92 L HN 0.279 nan 8.230 nan 0.000 0.432 93 E N -0.102 120.157 120.200 0.097 0.000 2.267 93 E HA -0.152 4.200 4.350 0.002 0.000 0.197 93 E C 1.800 178.446 176.600 0.078 0.000 0.998 93 E CA 1.195 57.643 56.400 0.079 0.000 0.830 93 E CB -0.105 29.654 29.700 0.099 0.000 0.751 93 E HN 0.439 nan 8.360 nan 0.000 0.491 94 S N -1.079 114.703 115.700 0.136 0.000 2.582 94 S HA 0.328 4.799 4.470 0.002 0.000 0.234 94 S C 1.296 175.803 174.600 -0.155 0.000 0.961 94 S CA 0.321 58.599 58.200 0.130 0.000 0.953 94 S CB 0.987 64.445 63.200 0.430 0.000 0.800 94 S HN 0.379 nan 8.310 nan 0.000 0.471 95 G N 0.837 109.494 108.800 -0.238 0.000 2.234 95 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 95 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 95 G C -0.031 174.771 174.900 -0.163 0.000 0.987 95 G CA -0.119 44.672 45.100 -0.514 0.000 0.625 95 G HN 0.547 nan 8.290 nan 0.000 0.532 96 Y N 1.499 121.887 120.300 0.146 0.000 2.326 96 Y HA 0.498 5.050 4.550 0.003 0.000 0.333 96 Y C 1.177 177.124 175.900 0.078 0.000 1.240 96 Y CA 0.595 58.797 58.100 0.169 0.000 1.365 96 Y CB 1.018 39.510 38.460 0.053 0.000 1.289 96 Y HN 0.043 nan 8.280 nan 0.000 0.548 97 T N 5.170 119.846 114.554 0.203 0.000 2.756 97 T HA 0.268 4.619 4.350 0.002 0.000 0.290 97 T C -2.716 171.891 174.700 -0.155 0.000 0.985 97 T CA -1.767 60.364 62.100 0.052 0.000 0.955 97 T CB 0.892 69.787 68.868 0.045 0.000 0.930 97 T HN 0.287 nan 8.240 nan 0.000 0.451 98 P HA 0.265 nan 4.420 nan 0.000 0.276 98 P C -0.811 176.003 177.300 -0.809 0.000 1.235 98 P CA -0.364 62.394 63.100 -0.570 0.000 0.772 98 P CB 0.774 32.104 31.700 -0.617 0.000 0.871 99 V N 5.574 125.089 119.914 -0.666 0.000 2.357 99 V HA 0.283 4.404 4.120 0.002 0.000 0.284 99 V C 0.028 175.827 176.094 -0.491 0.000 1.018 99 V CA -0.436 61.558 62.300 -0.509 0.000 0.841 99 V CB 0.225 31.875 31.823 -0.288 0.000 0.991 99 V HN 0.355 nan 8.190 nan 0.000 0.437 100 F N 3.898 123.773 119.950 -0.125 0.000 2.421 100 F HA 0.638 5.166 4.527 0.001 0.000 0.358 100 F C 0.877 176.628 175.800 -0.082 0.000 1.115 100 F CA -0.202 57.750 58.000 -0.081 0.000 1.160 100 F CB 1.030 40.028 39.000 -0.004 0.000 1.123 100 F HN 0.557 nan 8.300 nan 0.000 0.508 101 A N 2.807 125.677 122.820 0.083 0.000 2.271 101 A HA 0.712 5.034 4.320 0.002 0.000 0.288 101 A C 0.525 178.123 177.584 0.025 0.000 1.094 101 A CA -0.179 51.864 52.037 0.011 0.000 0.828 101 A CB 0.221 19.197 19.000 -0.041 0.000 1.091 101 A HN 0.820 nan 8.150 nan 0.000 0.493 102 G N -0.850 107.944 108.800 -0.009 0.000 2.569 102 G HA2 0.493 4.455 3.960 0.002 0.000 0.249 102 G HA3 0.493 4.455 3.960 0.002 0.000 0.249 102 G C 0.087 174.959 174.900 -0.047 0.000 1.216 102 G CA 0.092 45.183 45.100 -0.016 0.000 0.845 102 G HN 1.206 nan 8.290 nan 0.000 0.568 103 I N -2.594 117.934 120.570 -0.070 0.000 3.237 103 I HA 0.793 4.965 4.170 0.002 0.000 0.308 103 I C -0.234 175.819 176.117 -0.106 0.000 1.093 103 I CA -1.423 59.799 61.300 -0.130 0.000 1.001 103 I CB 2.100 39.951 38.000 -0.248 0.000 1.245 103 I HN 0.357 nan 8.210 nan 0.000 0.485 104 K N 0.781 121.100 120.400 -0.135 0.000 2.303 104 K HA 0.432 4.753 4.320 0.002 0.000 0.233 104 K C 0.292 176.856 176.600 -0.059 0.000 1.046 104 K CA -0.855 55.389 56.287 -0.071 0.000 0.895 104 K CB 0.563 33.033 32.500 -0.050 0.000 1.220 104 K HN 0.441 nan 8.250 nan 0.000 0.470 105 N N 1.918 120.633 118.700 0.025 0.000 2.091 105 N HA -0.204 4.537 4.740 0.002 0.000 0.193 105 N C 0.874 176.474 175.510 0.151 0.000 1.021 105 N CA 1.993 55.108 53.050 0.109 0.000 0.862 105 N CB -0.359 38.183 38.487 0.092 0.000 1.018 105 N HN 0.627 nan 8.380 nan 0.000 0.429 106 D N -1.923 118.508 120.400 0.051 0.000 2.340 106 D HA 0.156 4.797 4.640 0.002 0.000 0.220 106 D C 1.243 177.499 176.300 -0.074 0.000 1.039 106 D CA 0.705 54.760 54.000 0.091 0.000 0.866 106 D CB -0.375 40.475 40.800 0.083 0.000 0.913 106 D HN 0.284 nan 8.370 nan 0.000 0.523 107 G N -0.188 108.301 108.800 -0.519 0.000 2.217 107 G HA2 -0.298 3.664 3.960 0.002 0.000 0.246 107 G HA3 -0.298 3.664 3.960 0.002 0.000 0.246 107 G C 0.224 174.721 174.900 -0.672 0.000 0.990 107 G CA -0.093 44.206 45.100 -1.336 0.000 0.627 107 G HN 0.411 nan 8.290 nan 0.000 0.522 108 N N 0.448 118.982 118.700 -0.277 0.000 2.482 108 N HA 0.391 5.133 4.740 0.002 0.000 0.260 108 N C 0.686 176.108 175.510 -0.146 0.000 1.236 108 N CA -0.386 52.588 53.050 -0.128 0.000 0.938 108 N CB 0.812 39.283 38.487 -0.027 0.000 1.128 108 N HN 0.452 nan 8.380 nan 0.000 0.448 109 I N 0.778 121.285 120.570 -0.104 0.000 2.845 109 I HA -0.167 4.004 4.170 0.002 0.000 0.296 109 I C 0.329 176.394 176.117 -0.088 0.000 1.216 109 I CA 0.283 61.525 61.300 -0.095 0.000 1.438 109 I CB 0.397 38.351 38.000 -0.077 0.000 1.342 109 I HN 0.397 nan 8.210 nan 0.000 0.577 110 D N 7.347 127.698 120.400 -0.082 0.000 2.352 110 D HA -0.028 4.614 4.640 0.002 0.000 0.245 110 D C 1.197 177.452 176.300 -0.075 0.000 1.224 110 D CA -0.200 53.758 54.000 -0.069 0.000 0.879 110 D CB 0.830 41.596 40.800 -0.057 0.000 1.057 110 D HN 0.562 nan 8.370 nan 0.000 0.491 111 E N 4.347 124.500 120.200 -0.079 0.000 2.268 111 E HA -0.163 4.189 4.350 0.002 0.000 0.195 111 E C 1.464 178.016 176.600 -0.079 0.000 0.995 111 E CA 0.632 56.974 56.400 -0.097 0.000 0.836 111 E CB -0.230 29.408 29.700 -0.105 0.000 0.763 111 E HN 0.569 nan 8.360 nan 0.000 0.491 112 L N 0.325 121.512 121.223 -0.059 0.000 2.478 112 L HA 0.099 4.440 4.340 0.002 0.000 0.223 112 L C 2.057 178.898 176.870 -0.049 0.000 1.140 112 L CA 0.773 55.585 54.840 -0.047 0.000 0.842 112 L CB -0.097 41.942 42.059 -0.034 0.000 0.953 112 L HN 0.131 nan 8.230 nan 0.000 0.452 113 A N -1.060 121.727 122.820 -0.056 0.000 2.500 113 A HA 0.318 4.640 4.320 0.002 0.000 0.267 113 A C 1.718 179.260 177.584 -0.070 0.000 1.290 113 A CA -0.191 51.814 52.037 -0.054 0.000 0.928 113 A CB 0.052 19.025 19.000 -0.045 0.000 1.066 113 A HN 0.269 nan 8.150 nan 0.000 0.516 114 L N -1.491 119.680 121.223 -0.086 0.000 2.200 114 L HA 0.031 4.372 4.340 0.002 0.000 0.200 114 L C 2.376 179.168 176.870 -0.130 0.000 1.072 114 L CA 1.156 55.929 54.840 -0.112 0.000 0.787 114 L CB -0.267 41.713 42.059 -0.131 0.000 0.957 114 L HN 0.555 nan 8.230 nan 0.000 0.459 115 E N 1.433 121.561 120.200 -0.120 0.000 2.085 115 E HA -0.266 4.085 4.350 0.002 0.000 0.194 115 E C 1.936 178.451 176.600 -0.141 0.000 0.994 115 E CA 1.613 57.924 56.400 -0.149 0.000 0.801 115 E CB 0.116 29.776 29.700 -0.067 0.000 0.743 115 E HN 0.447 nan 8.360 nan 0.000 0.453 116 K N 0.018 120.363 120.400 -0.091 0.000 2.442 116 K HA -0.106 4.215 4.320 0.002 0.000 0.198 116 K C 1.679 178.228 176.600 -0.085 0.000 1.044 116 K CA 0.969 57.213 56.287 -0.072 0.000 0.948 116 K CB -0.062 32.408 32.500 -0.051 0.000 0.762 116 K HN 0.221 nan 8.250 nan 0.000 0.472 117 L N 1.154 122.311 121.223 -0.109 0.000 2.567 117 L HA 0.249 4.590 4.340 0.002 0.000 0.225 117 L C 0.616 177.409 176.870 -0.129 0.000 1.119 117 L CA -0.257 54.517 54.840 -0.110 0.000 0.871 117 L CB 0.022 42.014 42.059 -0.113 0.000 1.036 117 L HN 0.135 nan 8.230 nan 0.000 0.459 118 I N 1.252 121.722 120.570 -0.166 0.000 2.395 118 I HA 0.113 4.284 4.170 0.002 0.000 0.289 118 I C -0.212 175.833 176.117 -0.119 0.000 1.023 118 I CA -0.224 60.963 61.300 -0.190 0.000 1.350 118 I CB 0.893 38.670 38.000 -0.371 0.000 1.409 118 I HN 0.254 nan 8.210 nan 0.000 0.507 119 N N 3.647 122.298 118.700 -0.082 0.000 3.157 119 N HA 0.161 4.902 4.740 0.002 0.000 0.291 119 N C 0.242 175.737 175.510 -0.025 0.000 1.515 119 N CA -0.859 52.166 53.050 -0.041 0.000 0.807 119 N CB 0.360 38.824 38.487 -0.038 0.000 1.672 119 N HN 0.502 nan 8.380 nan 0.000 0.592 120 E N -0.023 120.170 120.200 -0.011 0.000 2.515 120 E HA -0.101 4.250 4.350 0.002 0.000 0.201 120 E C 0.386 176.976 176.600 -0.017 0.000 1.071 120 E CA 0.737 57.133 56.400 -0.006 0.000 0.880 120 E CB -0.136 29.562 29.700 -0.003 0.000 0.828 120 E HN 0.618 nan 8.360 nan 0.000 0.540 121 R N 0.338 120.823 120.500 -0.024 0.000 2.254 121 R HA 0.105 4.447 4.340 0.002 0.000 0.195 121 R C 0.419 176.706 176.300 -0.022 0.000 0.957 121 R CA 0.453 56.536 56.100 -0.028 0.000 1.024 121 R CB 0.041 30.325 30.300 -0.025 0.000 0.952 121 R HN 0.015 nan 8.270 nan 0.000 0.484 122 T N 1.605 116.140 114.554 -0.031 0.000 2.867 122 T HA 0.009 4.361 4.350 0.002 0.000 0.297 122 T C 0.864 175.559 174.700 -0.010 0.000 0.989 122 T CA 0.463 62.539 62.100 -0.040 0.000 1.159 122 T CB 1.370 70.190 68.868 -0.079 0.000 0.928 122 T HN 0.037 nan 8.240 nan 0.000 0.538 123 K N 1.847 122.253 120.400 0.009 0.000 2.344 123 K HA 0.555 4.876 4.320 0.002 0.000 0.200 123 K C 0.354 176.983 176.600 0.049 0.000 1.132 123 K CA 0.329 56.657 56.287 0.067 0.000 0.935 123 K CB 0.631 33.237 32.500 0.176 0.000 1.089 123 K HN 0.717 nan 8.250 nan 0.000 0.496 124 A N -0.088 122.693 122.820 -0.065 0.000 2.602 124 A HA 0.684 5.006 4.320 0.002 0.000 0.290 124 A C -1.561 175.922 177.584 -0.169 0.000 1.114 124 A CA -0.755 51.198 52.037 -0.140 0.000 0.683 124 A CB 0.996 19.782 19.000 -0.357 0.000 1.281 124 A HN 0.082 nan 8.150 nan 0.000 0.416 125 I N 0.762 121.253 120.570 -0.133 0.000 2.466 125 I HA 0.421 4.593 4.170 0.002 0.000 0.289 125 I C -1.117 174.964 176.117 -0.060 0.000 1.026 125 I CA -0.850 60.379 61.300 -0.119 0.000 1.078 125 I CB 2.136 40.066 38.000 -0.116 0.000 1.249 125 I HN 0.287 nan 8.210 nan 0.000 0.429 126 V N 5.439 125.288 119.914 -0.109 0.000 2.293 126 V HA 0.264 4.385 4.120 0.002 0.000 0.275 126 V C 0.360 176.442 176.094 -0.019 0.000 1.021 126 V CA -0.432 61.831 62.300 -0.062 0.000 0.815 126 V CB 1.265 33.021 31.823 -0.113 0.000 1.025 126 V HN 0.862 nan 8.190 nan 0.000 0.448 127 S N 5.018 120.754 115.700 0.060 0.000 2.646 127 S HA 0.774 5.246 4.470 0.002 0.000 0.276 127 S C -0.566 174.035 174.600 0.001 0.000 1.222 127 S CA -0.623 57.601 58.200 0.040 0.000 1.014 127 S CB 2.001 65.267 63.200 0.111 0.000 0.991 127 S HN 0.351 nan 8.310 nan 0.000 0.533 128 V N 1.900 121.804 119.914 -0.018 0.000 2.588 128 V HA 0.355 4.476 4.120 0.002 0.000 0.304 128 V C -0.939 175.148 176.094 -0.011 0.000 1.042 128 V CA -0.888 61.383 62.300 -0.048 0.000 0.877 128 V CB 1.938 33.718 31.823 -0.073 0.000 0.996 128 V HN 0.948 nan 8.190 nan 0.000 0.425 129 D N 3.786 124.175 120.400 -0.018 0.000 2.435 129 D HA 0.115 4.757 4.640 0.002 0.000 0.230 129 D C -0.309 176.030 176.300 0.065 0.000 1.215 129 D CA 0.063 54.096 54.000 0.056 0.000 0.947 129 D CB 0.512 41.365 40.800 0.088 0.000 1.048 129 D HN 0.551 nan 8.370 nan 0.000 0.512 130 Y N 1.630 121.927 120.300 -0.004 0.000 2.544 130 Y HA 0.183 4.734 4.550 0.003 0.000 0.330 130 Y C 1.286 177.325 175.900 0.231 0.000 1.136 130 Y CA 0.297 58.430 58.100 0.054 0.000 1.417 130 Y CB 0.573 39.052 38.460 0.031 0.000 1.229 130 Y HN 0.593 nan 8.280 nan 0.000 0.532 131 A N 3.668 126.403 122.820 -0.142 0.000 3.132 131 A HA -0.205 4.116 4.320 0.002 0.000 0.266 131 A C 1.740 179.441 177.584 0.195 0.000 1.216 131 A CA 1.510 53.534 52.037 -0.020 0.000 0.985 131 A CB -2.345 16.574 19.000 -0.135 0.000 1.102 131 A HN 2.416 nan 8.150 nan 0.000 0.833 132 G N -1.734 107.223 108.800 0.261 0.000 2.194 132 G HA2 -0.203 3.759 3.960 0.002 0.000 0.236 132 G HA3 -0.203 3.759 3.960 0.002 0.000 0.236 132 G C 0.049 175.079 174.900 0.217 0.000 0.987 132 G CA 1.196 46.448 45.100 0.253 0.000 0.635 132 G HN 1.661 nan 8.290 nan 0.000 0.520 133 K N 1.653 122.174 120.400 0.202 0.000 2.349 133 K HA 0.512 4.834 4.320 0.002 0.000 0.288 133 K C 0.802 177.504 176.600 0.171 0.000 1.058 133 K CA 0.325 56.722 56.287 0.184 0.000 0.953 133 K CB 0.515 33.124 32.500 0.182 0.000 0.997 133 K HN 0.182 nan 8.250 nan 0.000 0.477 134 S N 3.589 119.397 115.700 0.180 0.000 2.549 134 S HA 0.073 4.545 4.470 0.002 0.000 0.283 134 S C 0.448 175.111 174.600 0.105 0.000 1.320 134 S CA -0.696 57.599 58.200 0.158 0.000 1.058 134 S CB 0.211 63.543 63.200 0.220 0.000 0.882 134 S HN 0.458 nan 8.310 nan 0.000 0.498 135 V N 3.006 122.939 119.914 0.032 0.000 3.611 135 V HA 0.434 4.555 4.120 0.002 0.000 0.296 135 V C 0.568 176.605 176.094 -0.094 0.000 1.091 135 V CA -0.462 61.828 62.300 -0.016 0.000 1.103 135 V CB 0.160 31.964 31.823 -0.032 0.000 1.157 135 V HN 0.782 nan 8.190 nan 0.000 0.471 136 E N 0.984 121.130 120.200 -0.090 0.000 1.858 136 E HA 0.172 4.523 4.350 0.002 0.000 0.278 136 E C 1.047 177.464 176.600 -0.304 0.000 1.172 136 E CA 0.081 56.420 56.400 -0.101 0.000 1.127 136 E CB 0.291 29.965 29.700 -0.043 0.000 1.084 136 E HN 0.631 nan 8.360 nan 0.000 0.455 137 V N 2.111 121.604 119.914 -0.702 0.000 2.231 137 V HA -0.334 3.788 4.120 0.002 0.000 0.248 137 V C 2.336 178.177 176.094 -0.422 0.000 1.054 137 V CA 2.340 64.209 62.300 -0.718 0.000 1.015 137 V CB -0.276 30.704 31.823 -1.405 0.000 0.638 137 V HN 0.570 nan 8.190 nan 0.000 0.444 138 E N -0.125 119.893 120.200 -0.303 0.000 2.065 138 E HA -0.293 4.058 4.350 0.002 0.000 0.201 138 E C 2.424 178.963 176.600 -0.101 0.000 1.016 138 E CA 1.944 58.298 56.400 -0.075 0.000 0.818 138 E CB -0.405 29.340 29.700 0.075 0.000 0.749 138 E HN 0.507 nan 8.360 nan 0.000 0.453 139 S N -0.931 114.705 115.700 -0.107 0.000 2.370 139 S HA -0.160 4.312 4.470 0.002 0.000 0.226 139 S C 1.973 176.462 174.600 -0.184 0.000 1.033 139 S CA 1.514 59.647 58.200 -0.113 0.000 1.011 139 S CB -0.279 62.865 63.200 -0.093 0.000 0.852 139 S HN 0.231 nan 8.310 nan 0.000 0.457 140 V N 1.312 121.039 119.914 -0.310 0.000 2.379 140 V HA -0.131 3.990 4.120 0.002 0.000 0.245 140 V C 2.626 178.435 176.094 -0.475 0.000 1.044 140 V CA 1.928 63.939 62.300 -0.481 0.000 1.036 140 V CB -0.957 30.376 31.823 -0.817 0.000 0.664 140 V HN 0.494 nan 8.190 nan 0.000 0.453 141 Q N -0.042 119.524 119.800 -0.390 0.000 2.096 141 Q HA -0.299 4.042 4.340 0.002 0.000 0.208 141 Q C 2.348 178.304 176.000 -0.072 0.000 0.993 141 Q CA 2.225 57.950 55.803 -0.131 0.000 0.862 141 Q CB -0.194 28.554 28.738 0.017 0.000 0.915 141 Q HN 0.597 nan 8.270 nan 0.000 0.416 142 K N -0.130 120.224 120.400 -0.076 0.000 2.025 142 K HA -0.143 4.179 4.320 0.002 0.000 0.207 142 K C 2.032 178.617 176.600 -0.026 0.000 1.049 142 K CA 0.898 57.164 56.287 -0.036 0.000 0.933 142 K CB -0.254 32.227 32.500 -0.031 0.000 0.714 142 K HN 0.073 nan 8.250 nan 0.000 0.438 143 L N 1.434 122.627 121.223 -0.050 0.000 2.051 143 L HA -0.293 4.048 4.340 0.002 0.000 0.214 143 L C 2.147 179.049 176.870 0.054 0.000 1.076 143 L CA 1.802 56.645 54.840 0.006 0.000 0.758 143 L CB -0.502 41.513 42.059 -0.073 0.000 0.890 143 L HN 0.268 nan 8.230 nan 0.000 0.433 144 C N -0.938 118.348 119.300 -0.024 0.000 2.476 144 C HA -0.135 4.327 4.460 0.002 0.000 0.278 144 C C 2.751 177.772 174.990 0.053 0.000 1.274 144 C CA 0.911 59.940 59.018 0.018 0.000 1.713 144 C CB -0.816 26.927 27.740 0.006 0.000 2.039 144 C HN 0.624 nan 8.230 nan 0.000 0.484 145 K N 1.766 122.187 120.400 0.036 0.000 2.020 145 K HA -0.282 4.040 4.320 0.002 0.000 0.212 145 K C 2.117 178.724 176.600 0.010 0.000 1.050 145 K CA 2.118 58.424 56.287 0.031 0.000 0.929 145 K CB -0.346 32.169 32.500 0.024 0.000 0.714 145 K HN 0.463 nan 8.250 nan 0.000 0.443 146 K N -0.288 120.108 120.400 -0.006 0.000 2.044 146 K HA -0.189 4.132 4.320 0.002 0.000 0.210 146 K C 1.225 177.727 176.600 -0.164 0.000 1.049 146 K CA 1.750 57.985 56.287 -0.087 0.000 0.927 146 K CB -0.102 32.339 32.500 -0.098 0.000 0.713 146 K HN 0.426 nan 8.250 nan 0.000 0.443 147 H N -0.163 118.894 119.070 -0.022 0.000 2.537 147 H HA 0.151 4.708 4.556 0.003 0.000 0.295 147 H C -0.271 175.051 175.328 -0.009 0.000 1.054 147 H CA 0.123 56.160 56.048 -0.019 0.000 1.156 147 H CB 0.488 30.232 29.762 -0.030 0.000 1.468 147 H HN 0.154 nan 8.280 nan 0.000 0.551 148 S N 1.113 116.857 115.700 0.073 0.000 3.550 148 S HA -0.166 4.305 4.470 0.002 0.000 0.372 148 S C 0.245 174.891 174.600 0.077 0.000 0.966 148 S CA 0.199 58.436 58.200 0.061 0.000 1.229 148 S CB -1.426 61.798 63.200 0.041 0.000 0.917 148 S HN 0.365 nan 8.310 nan 0.000 0.496 149 L N 0.680 121.953 121.223 0.083 0.000 2.334 149 L HA 0.505 4.846 4.340 0.002 0.000 0.273 149 L C 0.582 177.506 176.870 0.090 0.000 1.013 149 L CA -0.641 54.242 54.840 0.071 0.000 0.816 149 L CB 1.862 43.941 42.059 0.032 0.000 1.278 149 L HN 0.099 nan 8.230 nan 0.000 0.431 150 S N 1.885 117.649 115.700 0.107 0.000 2.499 150 S HA 0.292 4.764 4.470 0.002 0.000 0.275 150 S C -0.573 174.074 174.600 0.078 0.000 1.257 150 S CA -0.344 57.924 58.200 0.112 0.000 1.050 150 S CB 0.235 63.549 63.200 0.189 0.000 0.937 150 S HN 0.383 nan 8.310 nan 0.000 0.490 151 F N 5.968 125.873 119.950 -0.075 0.000 2.350 151 F HA 0.485 5.014 4.527 0.002 0.000 0.365 151 F C -0.860 174.862 175.800 -0.130 0.000 1.122 151 F CA -1.006 56.934 58.000 -0.100 0.000 1.139 151 F CB 0.152 39.119 39.000 -0.056 0.000 1.220 151 F HN 0.347 nan 8.300 nan 0.000 0.499 152 L N 5.376 126.558 121.223 -0.069 0.000 2.334 152 L HA 0.442 4.783 4.340 0.002 0.000 0.276 152 L C -0.268 176.451 176.870 -0.252 0.000 1.014 152 L CA -0.882 53.788 54.840 -0.284 0.000 0.815 152 L CB 1.932 43.831 42.059 -0.266 0.000 1.268 152 L HN 0.496 nan 8.230 nan 0.000 0.428 153 S N 1.049 116.540 115.700 -0.350 0.000 2.659 153 S HA 0.206 4.678 4.470 0.002 0.000 0.312 153 S C -0.878 173.572 174.600 -0.250 0.000 1.114 153 S CA -0.734 57.309 58.200 -0.262 0.000 1.063 153 S CB 1.085 64.073 63.200 -0.355 0.000 0.996 153 S HN 0.622 nan 8.310 nan 0.000 0.478 154 D N 3.762 124.056 120.400 -0.176 0.000 2.453 154 D HA 0.248 4.889 4.640 0.002 0.000 0.223 154 D C -0.135 176.032 176.300 -0.223 0.000 1.183 154 D CA -0.077 53.799 54.000 -0.206 0.000 0.933 154 D CB 0.509 41.229 40.800 -0.134 0.000 1.038 154 D HN 0.398 nan 8.370 nan 0.000 0.513 155 S N 1.567 117.051 115.700 -0.360 0.000 2.552 155 S HA 0.044 4.515 4.470 0.002 0.000 0.246 155 S C 1.782 176.251 174.600 -0.219 0.000 1.019 155 S CA -0.417 57.584 58.200 -0.332 0.000 1.045 155 S CB 0.285 63.158 63.200 -0.546 0.000 0.784 155 S HN 0.348 nan 8.310 nan 0.000 0.453 156 S N 1.536 117.156 115.700 -0.132 0.000 2.387 156 S HA -0.175 4.297 4.470 0.002 0.000 0.230 156 S C 1.426 176.091 174.600 0.108 0.000 1.035 156 S CA 1.276 59.470 58.200 -0.010 0.000 1.014 156 S CB -0.311 62.898 63.200 0.016 0.000 0.836 156 S HN 0.728 nan 8.310 nan 0.000 0.466 157 H N -0.406 118.630 119.070 -0.056 0.000 2.529 157 H HA 0.240 4.798 4.556 0.003 0.000 0.277 157 H C 1.536 176.914 175.328 0.083 0.000 0.999 157 H CA 0.624 56.638 56.048 -0.057 0.000 1.256 157 H CB 0.139 29.939 29.762 0.064 0.000 1.402 157 H HN 0.401 nan 8.280 nan 0.000 0.566 158 A N 0.992 123.990 122.820 0.296 0.000 2.538 158 A HA 0.138 4.459 4.320 0.002 0.000 0.269 158 A C 0.314 178.167 177.584 0.448 0.000 1.231 158 A CA -0.414 51.825 52.037 0.336 0.000 0.948 158 A CB -0.021 19.147 19.000 0.280 0.000 1.110 158 A HN 0.171 nan 8.150 nan 0.000 0.529 159 L N 1.045 122.546 121.223 0.465 0.000 2.700 159 L HA 0.394 4.735 4.340 0.002 0.000 0.272 159 L C 1.170 178.206 176.870 0.276 0.000 1.176 159 L CA 1.966 56.947 54.840 0.234 0.000 0.961 159 L CB -0.353 41.725 42.059 0.031 0.000 1.249 159 L HN 0.765 nan 8.230 nan 0.000 0.487 160 G N 2.114 111.139 108.800 0.374 0.000 2.307 160 G HA2 -0.240 3.722 3.960 0.002 0.000 0.210 160 G HA3 -0.240 3.722 3.960 0.002 0.000 0.210 160 G C 0.515 175.574 174.900 0.266 0.000 1.005 160 G CA 0.047 45.388 45.100 0.403 0.000 0.634 160 G HN 0.776 nan 8.290 nan 0.000 0.496 161 S N 1.386 117.250 115.700 0.273 0.000 2.568 161 S HA 0.482 4.954 4.470 0.002 0.000 0.282 161 S C 0.217 174.967 174.600 0.250 0.000 1.338 161 S CA 0.342 58.691 58.200 0.247 0.000 1.045 161 S CB 1.148 64.506 63.200 0.263 0.000 0.873 161 S HN 0.552 nan 8.310 nan 0.000 0.516 162 E N 0.241 120.577 120.200 0.227 0.000 2.263 162 E HA 0.459 4.811 4.350 0.002 0.000 0.264 162 E C -1.548 175.231 176.600 0.298 0.000 0.923 162 E CA -0.687 55.865 56.400 0.252 0.000 0.802 162 E CB 1.819 31.614 29.700 0.160 0.000 1.228 162 E HN 0.626 nan 8.360 nan 0.000 0.417 163 Y N 0.969 121.389 120.300 0.198 0.000 2.346 163 Y HA 0.127 4.679 4.550 0.003 0.000 0.332 163 Y C -0.631 175.305 175.900 0.060 0.000 0.985 163 Y CA -0.492 57.631 58.100 0.037 0.000 1.112 163 Y CB 1.201 39.516 38.460 -0.242 0.000 1.170 163 Y HN 0.621 nan 8.280 nan 0.000 0.447 164 Q N 4.873 124.417 119.800 -0.428 0.000 2.435 164 Q HA -0.365 3.976 4.340 0.002 0.000 0.312 164 Q C -0.134 175.849 176.000 -0.029 0.000 1.333 164 Q CA 1.288 56.925 55.803 -0.276 0.000 0.883 164 Q CB -1.349 27.176 28.738 -0.356 0.000 1.170 164 Q HN 0.982 nan 8.270 nan 0.000 0.443 165 N N -1.450 117.258 118.700 0.013 0.000 2.714 165 N HA -0.216 4.526 4.740 0.002 0.000 0.250 165 N C -1.026 174.544 175.510 0.100 0.000 1.117 165 N CA 1.663 54.744 53.050 0.051 0.000 0.719 165 N CB -0.344 38.155 38.487 0.021 0.000 1.081 165 N HN 0.399 nan 8.380 nan 0.000 0.557 166 K N 0.395 120.919 120.400 0.208 0.000 2.378 166 K HA 0.345 4.666 4.320 0.002 0.000 0.252 166 K C -0.462 176.307 176.600 0.281 0.000 0.931 166 K CA -0.793 55.632 56.287 0.231 0.000 0.794 166 K CB 1.634 34.334 32.500 0.333 0.000 1.181 166 K HN -0.003 nan 8.250 nan 0.000 0.425 167 K N 1.592 122.035 120.400 0.071 0.000 2.448 167 K HA 0.087 4.408 4.320 0.002 0.000 0.278 167 K C -0.042 176.611 176.600 0.089 0.000 1.009 167 K CA -0.328 55.997 56.287 0.064 0.000 0.995 167 K CB 0.619 33.051 32.500 -0.113 0.000 0.917 167 K HN 0.239 nan 8.250 nan 0.000 0.481 168 V N 1.966 122.065 119.914 0.308 0.000 2.763 168 V HA 0.087 4.208 4.120 0.002 0.000 0.306 168 V C 1.459 177.711 176.094 0.264 0.000 1.059 168 V CA 1.636 64.162 62.300 0.377 0.000 1.138 168 V CB 0.753 32.830 31.823 0.423 0.000 0.940 168 V HN 1.190 nan 8.190 nan 0.000 0.489 169 G N 3.481 112.356 108.800 0.125 0.000 2.705 169 G HA2 -0.117 3.844 3.960 0.002 0.000 0.193 169 G HA3 -0.117 3.844 3.960 0.002 0.000 0.193 169 G C 0.917 175.769 174.900 -0.079 0.000 1.015 169 G CA 0.245 45.444 45.100 0.165 0.000 0.743 169 G HN 1.190 nan 8.290 nan 0.000 0.476 170 G N 0.090 108.679 108.800 -0.351 0.000 2.744 170 G HA2 0.366 4.327 3.960 0.002 0.000 0.211 170 G HA3 0.366 4.327 3.960 0.002 0.000 0.211 170 G C 1.393 176.099 174.900 -0.324 0.000 1.146 170 G CA 0.932 45.805 45.100 -0.379 0.000 0.787 170 G HN 0.415 nan 8.290 nan 0.000 0.534 171 F N 1.598 121.531 119.950 -0.028 0.000 2.293 171 F HA 0.369 4.898 4.527 0.002 0.000 0.297 171 F C 2.046 177.779 175.800 -0.111 0.000 1.089 171 F CA 0.187 58.178 58.000 -0.015 0.000 1.377 171 F CB 0.078 39.090 39.000 0.020 0.000 1.051 171 F HN 0.152 nan 8.300 nan 0.000 0.511 172 A N 0.230 122.898 122.820 -0.253 0.000 2.239 172 A HA 0.397 4.719 4.320 0.002 0.000 0.303 172 A C 1.012 178.423 177.584 -0.287 0.000 1.114 172 A CA -0.506 51.114 52.037 -0.694 0.000 0.871 172 A CB 0.214 18.477 19.000 -1.230 0.000 1.201 172 A HN 0.227 nan 8.150 nan 0.000 0.506 173 L N -0.511 120.566 121.223 -0.244 0.000 2.083 173 L HA 0.248 4.590 4.340 0.002 0.000 0.209 173 L C 0.774 177.592 176.870 -0.086 0.000 1.083 173 L CA 2.545 57.336 54.840 -0.081 0.000 0.752 173 L CB -0.506 41.541 42.059 -0.020 0.000 0.899 173 L HN 0.979 nan 8.230 nan 0.000 0.433 174 A N -2.299 120.419 122.820 -0.171 0.000 2.609 174 A HA 0.774 5.096 4.320 0.002 0.000 0.291 174 A C -0.829 176.618 177.584 -0.228 0.000 1.096 174 A CA -0.325 51.632 52.037 -0.133 0.000 0.684 174 A CB 1.199 20.155 19.000 -0.073 0.000 1.282 174 A HN 0.021 nan 8.150 nan 0.000 0.412 175 S N -0.518 115.066 115.700 -0.193 0.000 2.541 175 S HA 0.641 5.113 4.470 0.002 0.000 0.280 175 S C -0.954 173.432 174.600 -0.356 0.000 1.112 175 S CA -0.498 57.507 58.200 -0.325 0.000 0.925 175 S CB 1.770 64.753 63.200 -0.361 0.000 1.067 175 S HN 0.831 nan 8.310 nan 0.000 0.479 176 V N 3.314 122.947 119.914 -0.468 0.000 2.483 176 V HA 0.624 4.745 4.120 0.002 0.000 0.295 176 V C -1.013 174.724 176.094 -0.596 0.000 1.035 176 V CA -0.353 61.708 62.300 -0.400 0.000 0.896 176 V CB 0.890 32.508 31.823 -0.343 0.000 0.986 176 V HN 0.812 nan 8.190 nan 0.000 0.447 177 F N 1.632 121.468 119.950 -0.191 0.000 2.593 177 F HA 0.691 5.220 4.527 0.003 0.000 0.320 177 F C 0.329 175.825 175.800 -0.507 0.000 1.060 177 F CA -0.545 57.287 58.000 -0.280 0.000 0.940 177 F CB 2.306 41.157 39.000 -0.249 0.000 1.268 177 F HN 0.418 nan 8.300 nan 0.000 0.475 178 S N 0.845 116.348 115.700 -0.329 0.000 2.521 178 S HA 0.609 5.080 4.470 0.002 0.000 0.295 178 S C -0.879 173.451 174.600 -0.450 0.000 1.098 178 S CA -0.475 57.474 58.200 -0.418 0.000 0.999 178 S CB 0.506 63.610 63.200 -0.160 0.000 1.034 178 S HN 0.498 nan 8.310 nan 0.000 0.483 179 F N 3.209 123.246 119.950 0.145 0.000 2.855 179 F HA 0.318 4.847 4.527 0.003 0.000 0.317 179 F C 1.019 176.877 175.800 0.097 0.000 1.169 179 F CA -0.826 57.244 58.000 0.117 0.000 1.299 179 F CB 0.088 39.176 39.000 0.148 0.000 0.962 179 F HN 0.632 nan 8.300 nan 0.000 0.506 180 H N 1.202 120.326 119.070 0.090 0.000 2.913 180 H HA 0.090 4.648 4.556 0.003 0.000 0.365 180 H C 1.393 176.748 175.328 0.045 0.000 1.155 180 H CA 0.667 56.745 56.048 0.050 0.000 1.417 180 H CB 1.319 31.075 29.762 -0.010 0.000 1.386 180 H HN 0.391 nan 8.280 nan 0.000 0.614 181 A N 4.754 127.181 122.820 -0.656 0.000 1.954 181 A HA -0.235 4.087 4.320 0.002 0.000 0.222 181 A C 2.288 179.791 177.584 -0.135 0.000 1.199 181 A CA 2.338 54.154 52.037 -0.368 0.000 0.657 181 A CB -0.866 17.863 19.000 -0.452 0.000 0.823 181 A HN 0.791 nan 8.150 nan 0.000 0.463 182 I N -4.875 115.700 120.570 0.009 0.000 3.976 182 I HA 0.229 4.401 4.170 0.002 0.000 0.337 182 I C -0.078 176.141 176.117 0.170 0.000 1.359 182 I CA -0.559 60.773 61.300 0.054 0.000 1.098 182 I CB 0.118 38.109 38.000 -0.015 0.000 1.027 182 I HN -0.112 nan 8.210 nan 0.000 0.394 183 K N 1.982 122.462 120.400 0.134 0.000 2.155 183 K HA 0.372 4.693 4.320 0.002 0.000 0.237 183 K C -1.499 175.161 176.600 0.099 0.000 1.040 183 K CA -1.739 54.551 56.287 0.005 0.000 0.912 183 K CB -0.093 32.361 32.500 -0.077 0.000 1.137 183 K HN -0.225 nan 8.250 nan 0.000 0.498 184 P HA -0.188 nan 4.420 nan 0.000 0.219 184 P C 0.395 177.766 177.300 0.119 0.000 1.161 184 P CA 1.634 64.814 63.100 0.134 0.000 0.909 184 P CB -0.015 31.764 31.700 0.133 0.000 0.793 185 I N -7.506 113.150 120.570 0.143 0.000 3.042 185 I HA 0.698 4.870 4.170 0.002 0.000 0.310 185 I C -0.822 175.393 176.117 0.163 0.000 1.117 185 I CA -0.881 60.484 61.300 0.109 0.000 1.003 185 I CB 2.636 40.664 38.000 0.046 0.000 1.228 185 I HN -0.366 nan 8.210 nan 0.000 0.443 186 T N 0.763 115.356 114.554 0.066 0.000 2.900 186 T HA 0.552 4.904 4.350 0.002 0.000 0.295 186 T C 0.011 174.707 174.700 -0.007 0.000 1.044 186 T CA 0.036 62.185 62.100 0.081 0.000 0.995 186 T CB 1.513 70.389 68.868 0.013 0.000 1.072 186 T HN 0.924 nan 8.240 nan 0.000 0.473 187 T N 0.789 115.380 114.554 0.062 0.000 3.296 187 T HA 0.609 4.961 4.350 0.002 0.000 0.285 187 T C 1.331 176.040 174.700 0.014 0.000 1.014 187 T CA 0.648 62.741 62.100 -0.013 0.000 0.920 187 T CB -0.148 68.727 68.868 0.012 0.000 1.143 187 T HN 1.405 nan 8.240 nan 0.000 0.522 188 A N 1.102 123.913 122.820 -0.016 0.000 1.282 188 A HA -0.201 4.121 4.320 0.002 0.000 0.222 188 A C 0.228 177.784 177.584 -0.048 0.000 0.460 188 A CA 1.139 53.143 52.037 -0.055 0.000 1.096 188 A CB -1.539 17.439 19.000 -0.036 0.000 1.470 188 A HN 0.587 nan 8.150 nan 0.000 0.723 189 E N 0.208 120.435 120.200 0.046 0.000 2.288 189 E HA 0.577 4.928 4.350 0.002 0.000 0.268 189 E C -0.009 176.705 176.600 0.190 0.000 0.885 189 E CA 0.262 56.732 56.400 0.117 0.000 0.767 189 E CB 1.767 31.536 29.700 0.115 0.000 1.220 189 E HN 1.868 nan 8.360 nan 0.000 0.427 190 G N -0.158 108.789 108.800 0.244 0.000 2.361 190 G HA2 0.510 4.472 3.960 0.002 0.000 0.299 190 G HA3 0.510 4.472 3.960 0.002 0.000 0.299 190 G C -1.009 174.050 174.900 0.264 0.000 1.544 190 G CA -0.105 45.218 45.100 0.371 0.000 0.860 190 G HN 0.664 nan 8.290 nan 0.000 0.610 191 G N -1.433 107.543 108.800 0.293 0.000 2.600 191 G HA2 1.071 5.032 3.960 0.002 0.000 0.293 191 G HA3 1.071 5.032 3.960 0.002 0.000 0.293 191 G C -1.030 174.019 174.900 0.249 0.000 1.408 191 G CA 0.304 45.392 45.100 -0.019 0.000 0.782 191 G HN 2.178 nan 8.290 nan 0.000 0.482 192 A N -0.998 121.914 122.820 0.152 0.000 2.589 192 A HA 0.745 5.066 4.320 0.002 0.000 0.296 192 A C -1.510 176.239 177.584 0.275 0.000 1.062 192 A CA -0.487 51.770 52.037 0.367 0.000 0.686 192 A CB 1.822 21.038 19.000 0.360 0.000 1.282 192 A HN 1.543 nan 8.150 nan 0.000 0.404 193 V N 2.254 122.396 119.914 0.380 0.000 2.409 193 V HA 0.605 4.726 4.120 0.002 0.000 0.291 193 V C 0.236 176.478 176.094 0.246 0.000 1.020 193 V CA -0.473 61.958 62.300 0.218 0.000 0.848 193 V CB 1.149 33.074 31.823 0.170 0.000 0.990 193 V HN 1.266 nan 8.190 nan 0.000 0.430 194 V N 2.143 122.176 119.914 0.197 0.000 2.850 194 V HA 1.020 5.141 4.120 0.002 0.000 0.315 194 V C -0.259 175.911 176.094 0.126 0.000 1.064 194 V CA -0.138 62.278 62.300 0.193 0.000 0.979 194 V CB 1.916 33.876 31.823 0.228 0.000 1.039 194 V HN 0.953 nan 8.190 nan 0.000 0.452 195 T N 1.069 115.706 114.554 0.137 0.000 2.831 195 T HA 0.358 4.709 4.350 0.002 0.000 0.333 195 T C -0.487 174.296 174.700 0.138 0.000 1.684 195 T CA -0.448 61.717 62.100 0.107 0.000 1.049 195 T CB 1.764 70.706 68.868 0.122 0.000 1.518 195 T HN 0.800 nan 8.240 nan 0.000 0.491 196 N N 1.591 120.353 118.700 0.103 0.000 2.230 196 N HA 0.138 4.879 4.740 0.002 0.000 0.202 196 N C -0.693 174.922 175.510 0.175 0.000 1.119 196 N CA -0.024 53.097 53.050 0.118 0.000 0.851 196 N CB 0.500 39.011 38.487 0.040 0.000 0.990 196 N HN 0.572 nan 8.380 nan 0.000 0.497 197 D N 0.323 120.818 120.400 0.158 0.000 2.412 197 D HA 0.213 4.855 4.640 0.002 0.000 0.224 197 D C 0.533 176.854 176.300 0.034 0.000 1.093 197 D CA -0.112 53.951 54.000 0.103 0.000 0.850 197 D CB 1.144 41.991 40.800 0.078 0.000 1.046 197 D HN -0.112 nan 8.370 nan 0.000 0.507 198 S N 3.206 118.905 115.700 -0.001 0.000 2.370 198 S HA -0.191 4.280 4.470 0.002 0.000 0.226 198 S C 1.573 176.125 174.600 -0.079 0.000 1.033 198 S CA 1.122 59.206 58.200 -0.193 0.000 1.011 198 S CB 0.056 63.248 63.200 -0.013 0.000 0.852 198 S HN 0.626 nan 8.310 nan 0.000 0.457 199 E N 0.700 120.897 120.200 -0.005 0.000 2.077 199 E HA -0.140 4.212 4.350 0.002 0.000 0.193 199 E C 2.095 178.707 176.600 0.021 0.000 0.989 199 E CA 0.865 57.273 56.400 0.014 0.000 0.800 199 E CB -0.309 29.405 29.700 0.024 0.000 0.746 199 E HN 0.273 nan 8.360 nan 0.000 0.452 200 L N 1.069 122.312 121.223 0.035 0.000 2.046 200 L HA -0.175 4.166 4.340 0.002 0.000 0.208 200 L C 2.391 179.295 176.870 0.056 0.000 1.077 200 L CA 2.074 56.947 54.840 0.054 0.000 0.747 200 L CB -0.785 41.321 42.059 0.078 0.000 0.896 200 L HN 0.138 nan 8.230 nan 0.000 0.432 201 H N -0.610 118.414 119.070 -0.077 0.000 2.319 201 H HA -0.154 4.403 4.556 0.002 0.000 0.299 201 H C 2.034 177.333 175.328 -0.048 0.000 1.092 201 H CA 2.161 58.151 56.048 -0.097 0.000 1.302 201 H CB 0.176 29.719 29.762 -0.366 0.000 1.373 201 H HN 0.344 nan 8.280 nan 0.000 0.497 202 E N 0.866 121.032 120.200 -0.056 0.000 2.051 202 E HA -0.137 4.214 4.350 0.002 0.000 0.192 202 E C 2.238 178.818 176.600 -0.033 0.000 0.991 202 E CA 1.057 57.421 56.400 -0.060 0.000 0.799 202 E CB -0.182 29.522 29.700 0.006 0.000 0.748 202 E HN 0.557 nan 8.360 nan 0.000 0.449 203 K N 0.069 120.474 120.400 0.008 0.000 2.057 203 K HA -0.050 4.272 4.320 0.002 0.000 0.207 203 K C 2.312 178.965 176.600 0.089 0.000 1.049 203 K CA 1.278 57.595 56.287 0.050 0.000 0.931 203 K CB -0.140 32.387 32.500 0.045 0.000 0.714 203 K HN 0.116 nan 8.250 nan 0.000 0.440 204 M N 0.564 120.200 119.600 0.061 0.000 2.099 204 M HA -0.160 4.321 4.480 0.002 0.000 0.262 204 M C 2.329 178.721 176.300 0.155 0.000 1.067 204 M CA 1.423 56.812 55.300 0.149 0.000 1.124 204 M CB -0.273 32.420 32.600 0.156 0.000 1.353 204 M HN 0.036 nan 8.290 nan 0.000 0.410 205 K N 1.160 121.527 120.400 -0.055 0.000 2.034 205 K HA -0.206 4.115 4.320 0.002 0.000 0.214 205 K C 1.731 178.328 176.600 -0.006 0.000 1.051 205 K CA 1.633 57.849 56.287 -0.118 0.000 0.931 205 K CB -0.241 32.111 32.500 -0.247 0.000 0.715 205 K HN 0.254 nan 8.250 nan 0.000 0.446 206 L N -0.354 120.891 121.223 0.037 0.000 2.027 206 L HA -0.137 4.204 4.340 0.002 0.000 0.206 206 L C 2.390 179.316 176.870 0.093 0.000 1.074 206 L CA 1.257 56.130 54.840 0.055 0.000 0.745 206 L CB -0.501 41.597 42.059 0.064 0.000 0.898 206 L HN 0.201 nan 8.230 nan 0.000 0.433 207 F N 0.757 120.728 119.950 0.034 0.000 2.192 207 F HA -0.282 4.247 4.527 0.002 0.000 0.301 207 F C 2.766 178.589 175.800 0.038 0.000 1.079 207 F CA 1.533 59.575 58.000 0.070 0.000 1.303 207 F CB -0.152 38.929 39.000 0.135 0.000 1.024 207 F HN -0.082 nan 8.300 nan 0.000 0.494 208 R N -0.713 119.917 120.500 0.216 0.000 2.189 208 R HA -0.071 4.270 4.340 0.002 0.000 0.223 208 R C 0.542 176.735 176.300 -0.178 0.000 1.092 208 R CA 1.366 57.537 56.100 0.118 0.000 0.989 208 R CB -0.181 30.159 30.300 0.067 0.000 0.876 208 R HN 0.179 nan 8.270 nan 0.000 0.457 209 S N -0.045 115.535 115.700 -0.200 0.000 2.407 209 S HA 0.205 4.676 4.470 0.002 0.000 0.166 209 S C -0.952 173.527 174.600 -0.202 0.000 1.445 209 S CA -0.710 57.324 58.200 -0.276 0.000 1.260 209 S CB -0.078 63.064 63.200 -0.095 0.000 1.401 209 S HN 0.538 nan 8.310 nan 0.000 0.379 210 H N 0.111 119.073 119.070 -0.181 0.000 3.641 210 H HA -0.209 4.349 4.556 0.002 0.000 0.193 210 H C 1.274 176.518 175.328 -0.139 0.000 1.013 210 H CA 1.272 57.210 56.048 -0.183 0.000 1.212 210 H CB -1.556 28.125 29.762 -0.134 0.000 1.089 210 H HN 1.193 nan 8.280 nan 0.000 0.339 211 G N 0.402 109.189 108.800 -0.022 0.000 2.155 211 G HA2 -0.364 3.597 3.960 0.002 0.000 0.257 211 G HA3 -0.364 3.597 3.960 0.002 0.000 0.257 211 G C 0.321 175.234 174.900 0.021 0.000 0.983 211 G CA 0.733 45.838 45.100 0.007 0.000 0.676 211 G HN 0.441 nan 8.290 nan 0.000 0.528 212 M N 0.527 120.149 119.600 0.036 0.000 2.227 212 M HA 0.646 5.128 4.480 0.002 0.000 0.349 212 M C 0.127 176.436 176.300 0.015 0.000 1.443 212 M CA -0.101 55.212 55.300 0.022 0.000 1.110 212 M CB 0.330 32.945 32.600 0.025 0.000 1.773 212 M HN 0.137 nan 8.290 nan 0.000 0.463 213 L N 5.321 126.550 121.223 0.009 0.000 2.317 213 L HA 0.545 4.887 4.340 0.002 0.000 0.281 213 L C 0.010 176.883 176.870 0.005 0.000 1.024 213 L CA -0.959 53.887 54.840 0.011 0.000 0.810 213 L CB 1.306 43.373 42.059 0.013 0.000 1.240 213 L HN 0.485 nan 8.230 nan 0.000 0.427 214 K N 1.786 122.190 120.400 0.008 0.000 2.098 214 K HA 0.370 4.691 4.320 0.002 0.000 0.257 214 K C 0.160 176.765 176.600 0.009 0.000 0.999 214 K CA -0.286 56.003 56.287 0.003 0.000 0.924 214 K CB 1.359 33.866 32.500 0.011 0.000 1.028 214 K HN 0.438 nan 8.250 nan 0.000 0.466 215 K N 0.235 120.639 120.400 0.007 0.000 2.410 215 K HA 0.078 4.399 4.320 0.002 0.000 0.204 215 K C -0.389 176.224 176.600 0.023 0.000 1.268 215 K CA 0.528 56.827 56.287 0.020 0.000 0.896 215 K CB 0.581 33.098 32.500 0.028 0.000 1.401 215 K HN 0.800 nan 8.250 nan 0.000 0.479 216 D N -2.035 118.372 120.400 0.011 0.000 2.752 216 D HA 0.082 4.723 4.640 0.002 0.000 0.313 216 D C -0.031 176.203 176.300 -0.109 0.000 1.225 216 D CA -0.776 53.215 54.000 -0.015 0.000 0.976 216 D CB 0.092 40.926 40.800 0.056 0.000 1.443 216 D HN -0.193 nan 8.370 nan 0.000 0.515 217 F N -0.426 119.201 119.950 -0.539 0.000 2.583 217 F HA 0.172 4.701 4.527 0.003 0.000 0.297 217 F C 0.457 175.859 175.800 -0.663 0.000 1.131 217 F CA 0.550 58.142 58.000 -0.679 0.000 1.467 217 F CB -0.173 38.351 39.000 -0.793 0.000 1.097 217 F HN 0.341 nan 8.300 nan 0.000 0.586 218 F N -1.176 118.752 119.950 -0.036 0.000 2.727 218 F HA 0.248 4.776 4.527 0.002 0.000 0.302 218 F C 0.633 176.376 175.800 -0.095 0.000 1.107 218 F CA -0.254 57.688 58.000 -0.097 0.000 1.277 218 F CB 0.162 39.149 39.000 -0.022 0.000 1.079 218 F HN -0.237 nan 8.300 nan 0.000 0.594 219 E N -0.054 120.178 120.200 0.054 0.000 2.356 219 E HA 0.594 4.946 4.350 0.002 0.000 0.275 219 E C -0.840 175.754 176.600 -0.011 0.000 0.904 219 E CA -0.736 55.680 56.400 0.027 0.000 0.757 219 E CB 2.304 32.040 29.700 0.060 0.000 1.232 219 E HN 0.111 nan 8.360 nan 0.000 0.442 220 G N 1.290 110.078 108.800 -0.019 0.000 3.042 220 G HA2 0.546 4.507 3.960 0.002 0.000 0.278 220 G HA3 0.546 4.507 3.960 0.002 0.000 0.278 220 G C -1.267 173.626 174.900 -0.010 0.000 1.371 220 G CA -0.373 44.715 45.100 -0.020 0.000 1.009 220 G HN 0.389 nan 8.290 nan 0.000 0.523 221 E N -1.184 119.012 120.200 -0.007 0.000 2.308 221 E HA 0.567 4.918 4.350 0.002 0.000 0.275 221 E C -1.464 175.135 176.600 -0.003 0.000 0.890 221 E CA -0.559 55.839 56.400 -0.003 0.000 0.754 221 E CB 2.232 31.935 29.700 0.005 0.000 1.207 221 E HN 0.306 nan 8.360 nan 0.000 0.426 222 V N 5.979 125.890 119.914 -0.005 0.000 2.380 222 V HA 0.334 4.455 4.120 0.002 0.000 0.286 222 V C 0.395 176.491 176.094 0.002 0.000 1.015 222 V CA -0.572 61.726 62.300 -0.003 0.000 0.834 222 V CB 1.441 33.255 31.823 -0.015 0.000 1.009 222 V HN 0.713 nan 8.190 nan 0.000 0.428 223 K N 2.306 122.713 120.400 0.012 0.000 2.367 223 K HA 0.294 4.615 4.320 0.002 0.000 0.194 223 K C 0.277 176.891 176.600 0.024 0.000 1.027 223 K CA 0.296 56.593 56.287 0.017 0.000 1.075 223 K CB 0.623 33.135 32.500 0.021 0.000 0.845 223 K HN 0.759 nan 8.250 nan 0.000 0.529 224 S N 0.143 115.858 115.700 0.025 0.000 2.586 224 S HA 0.305 4.776 4.470 0.002 0.000 0.277 224 S C -0.592 174.022 174.600 0.023 0.000 1.131 224 S CA -1.431 56.793 58.200 0.040 0.000 0.848 224 S CB 0.450 63.694 63.200 0.074 0.000 1.091 224 S HN 0.158 nan 8.310 nan 0.000 0.453 225 I N -0.012 120.565 120.570 0.011 0.000 3.060 225 I HA 0.868 5.040 4.170 0.002 0.000 0.285 225 I C 0.657 176.670 176.117 -0.174 0.000 1.190 225 I CA 0.403 61.653 61.300 -0.084 0.000 1.363 225 I CB -0.202 37.726 38.000 -0.120 0.000 1.396 225 I HN 1.112 nan 8.210 nan 0.000 0.607 226 G N 2.009 110.593 108.800 -0.361 0.000 2.660 226 G HA2 0.514 4.475 3.960 0.002 0.000 0.290 226 G HA3 0.514 4.475 3.960 0.002 0.000 0.290 226 G C -1.200 173.256 174.900 -0.740 0.000 1.432 226 G CA -0.673 44.096 45.100 -0.551 0.000 0.807 226 G HN 0.824 nan 8.290 nan 0.000 0.485 227 H N -0.864 117.651 119.070 -0.925 0.000 3.315 227 H HA 0.429 4.986 4.556 0.002 0.000 0.280 227 H C -0.687 174.031 175.328 -1.017 0.000 1.664 227 H CA -0.679 54.790 56.048 -0.965 0.000 1.531 227 H CB 1.960 30.784 29.762 -1.564 0.000 1.673 227 H HN 0.448 nan 8.280 nan 0.000 0.857 228 N N 0.619 118.951 118.700 -0.615 0.000 2.626 228 N HA 0.138 4.879 4.740 0.002 0.000 0.249 228 N C -1.132 174.366 175.510 -0.020 0.000 1.021 228 N CA -0.185 52.641 53.050 -0.373 0.000 0.886 228 N CB 0.415 38.816 38.487 -0.144 0.000 1.149 228 N HN 0.218 nan 8.380 nan 0.000 0.517 229 F N 1.425 121.399 119.950 0.040 0.000 2.698 229 F HA 0.357 4.885 4.527 0.002 0.000 0.304 229 F C 0.857 176.729 175.800 0.120 0.000 1.108 229 F CA -0.597 57.494 58.000 0.151 0.000 1.263 229 F CB -0.231 38.971 39.000 0.337 0.000 1.013 229 F HN 0.242 nan 8.300 nan 0.000 0.532 230 R N 0.742 121.345 120.500 0.171 0.000 2.679 230 R HA 0.217 4.558 4.340 0.002 0.000 0.268 230 R C -0.387 175.979 176.300 0.110 0.000 1.044 230 R CA -0.453 55.688 56.100 0.069 0.000 1.105 230 R CB 0.698 31.016 30.300 0.030 0.000 0.989 230 R HN 0.045 nan 8.270 nan 0.000 0.447 231 L N 3.872 125.147 121.223 0.087 0.000 2.276 231 L HA 0.139 4.480 4.340 0.002 0.000 0.286 231 L C 0.434 177.353 176.870 0.082 0.000 1.061 231 L CA -0.048 54.864 54.840 0.119 0.000 0.807 231 L CB 0.736 42.897 42.059 0.171 0.000 1.177 231 L HN 0.671 nan 8.230 nan 0.000 0.429 232 N N 2.849 121.591 118.700 0.070 0.000 2.327 232 N HA 0.049 4.790 4.740 0.002 0.000 0.257 232 N C -0.001 175.525 175.510 0.026 0.000 1.281 232 N CA -0.653 52.424 53.050 0.045 0.000 0.942 232 N CB 0.602 39.113 38.487 0.040 0.000 1.199 232 N HN 0.538 nan 8.380 nan 0.000 0.532 233 E N 0.323 120.532 120.200 0.014 0.000 2.150 233 E HA -0.036 4.316 4.350 0.002 0.000 0.193 233 E C 1.977 178.559 176.600 -0.031 0.000 0.985 233 E CA 0.636 57.033 56.400 -0.004 0.000 0.814 233 E CB -0.220 29.479 29.700 -0.001 0.000 0.752 233 E HN 0.603 nan 8.360 nan 0.000 0.466 234 I N 1.107 121.661 120.570 -0.026 0.000 2.179 234 I HA -0.311 3.860 4.170 0.002 0.000 0.242 234 I C 2.455 178.527 176.117 -0.074 0.000 1.088 234 I CA 1.295 62.568 61.300 -0.044 0.000 1.357 234 I CB -0.279 37.705 38.000 -0.027 0.000 1.051 234 I HN 0.069 nan 8.210 nan 0.000 0.409 235 Q N 0.141 119.907 119.800 -0.057 0.000 2.172 235 Q HA -0.102 4.240 4.340 0.002 0.000 0.200 235 Q C 2.416 178.301 176.000 -0.191 0.000 0.964 235 Q CA 1.504 57.256 55.803 -0.085 0.000 0.855 235 Q CB -0.067 28.665 28.738 -0.009 0.000 0.918 235 Q HN 0.425 nan 8.270 nan 0.000 0.444 236 S N 1.196 116.807 115.700 -0.148 0.000 2.368 236 S HA -0.160 4.312 4.470 0.002 0.000 0.225 236 S C 2.134 176.493 174.600 -0.401 0.000 1.030 236 S CA 1.030 59.083 58.200 -0.245 0.000 0.999 236 S CB -0.290 62.895 63.200 -0.025 0.000 0.844 236 S HN 0.496 nan 8.310 nan 0.000 0.459 237 A N 1.583 124.262 122.820 -0.236 0.000 1.908 237 A HA -0.071 4.250 4.320 0.002 0.000 0.218 237 A C 2.119 179.532 177.584 -0.285 0.000 1.181 237 A CA 1.393 53.300 52.037 -0.216 0.000 0.627 237 A CB -0.764 18.157 19.000 -0.131 0.000 0.818 237 A HN 0.398 nan 8.150 nan 0.000 0.445 238 L N 0.185 121.239 121.223 -0.281 0.000 2.017 238 L HA -0.055 4.286 4.340 0.002 0.000 0.208 238 L C 2.440 179.050 176.870 -0.433 0.000 1.073 238 L CA 2.414 57.087 54.840 -0.278 0.000 0.745 238 L CB -1.322 40.613 42.059 -0.207 0.000 0.894 238 L HN 0.319 nan 8.230 nan 0.000 0.432 239 G N -0.600 107.759 108.800 -0.735 0.000 2.446 239 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 239 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 239 G C 1.725 175.944 174.900 -1.136 0.000 1.168 239 G CA 0.996 45.336 45.100 -1.267 0.000 0.771 239 G HN 0.415 nan 8.290 nan 0.000 0.551 240 L N 0.432 121.034 121.223 -1.035 0.000 1.990 240 L HA -0.182 4.159 4.340 0.002 0.000 0.213 240 L C 3.152 179.871 176.870 -0.252 0.000 1.072 240 L CA 1.820 56.417 54.840 -0.406 0.000 0.755 240 L CB -0.392 41.524 42.059 -0.239 0.000 0.889 240 L HN 0.391 nan 8.230 nan 0.000 0.432 241 S N -1.221 114.327 115.700 -0.254 0.000 2.359 241 S HA -0.251 4.221 4.470 0.002 0.000 0.224 241 S C 1.946 176.452 174.600 -0.157 0.000 1.035 241 S CA 1.410 59.508 58.200 -0.172 0.000 1.018 241 S CB -0.133 62.971 63.200 -0.159 0.000 0.876 241 S HN 0.403 nan 8.310 nan 0.000 0.448 242 Q N 0.134 119.816 119.800 -0.197 0.000 2.050 242 Q HA -0.113 4.229 4.340 0.002 0.000 0.202 242 Q C 2.283 178.205 176.000 -0.130 0.000 0.980 242 Q CA 1.336 57.052 55.803 -0.145 0.000 0.840 242 Q CB -0.688 27.953 28.738 -0.162 0.000 0.898 242 Q HN 0.542 nan 8.270 nan 0.000 0.424 243 L N 1.539 122.661 121.223 -0.169 0.000 2.127 243 L HA -0.179 4.162 4.340 0.002 0.000 0.211 243 L C 2.019 178.793 176.870 -0.160 0.000 1.089 243 L CA 1.765 56.493 54.840 -0.187 0.000 0.757 243 L CB -0.311 41.682 42.059 -0.110 0.000 0.899 243 L HN 0.042 nan 8.230 nan 0.000 0.434 244 K N 0.049 120.392 120.400 -0.095 0.000 2.103 244 K HA -0.183 4.138 4.320 0.002 0.000 0.207 244 K C 1.264 177.852 176.600 -0.020 0.000 1.048 244 K CA 1.823 58.082 56.287 -0.048 0.000 0.930 244 K CB -0.112 32.359 32.500 -0.049 0.000 0.716 244 K HN 0.501 nan 8.250 nan 0.000 0.444 245 K N -0.650 119.737 120.400 -0.021 0.000 2.493 245 K HA 0.323 4.645 4.320 0.002 0.000 0.207 245 K C 1.302 177.976 176.600 0.124 0.000 1.033 245 K CA 0.223 56.541 56.287 0.052 0.000 1.161 245 K CB 0.918 33.422 32.500 0.006 0.000 0.873 245 K HN -0.088 nan 8.250 nan 0.000 0.491 246 A N 2.857 125.690 122.820 0.022 0.000 1.883 246 A HA -0.042 4.280 4.320 0.002 0.000 0.217 246 A C -0.416 177.241 177.584 0.122 0.000 1.186 246 A CA 0.986 53.022 52.037 -0.001 0.000 0.624 246 A CB -1.186 17.655 19.000 -0.265 0.000 0.822 246 A HN 0.324 nan 8.150 nan 0.000 0.444 247 P HA -0.108 nan 4.420 nan 0.000 0.218 247 P C 1.425 178.833 177.300 0.180 0.000 1.149 247 P CA 0.840 64.072 63.100 0.220 0.000 0.817 247 P CB -0.132 31.714 31.700 0.243 0.000 0.785 248 F N 0.539 120.528 119.950 0.064 0.000 2.102 248 F HA -0.149 4.379 4.527 0.002 0.000 0.298 248 F C 1.892 177.718 175.800 0.045 0.000 1.105 248 F CA 1.480 59.508 58.000 0.046 0.000 1.239 248 F CB -0.929 38.087 39.000 0.028 0.000 0.991 248 F HN -0.279 nan 8.300 nan 0.000 0.474 249 L N -0.091 121.188 121.223 0.093 0.000 2.046 249 L HA -0.248 4.093 4.340 0.002 0.000 0.208 249 L C 2.683 179.517 176.870 -0.059 0.000 1.077 249 L CA 1.816 56.648 54.840 -0.014 0.000 0.747 249 L CB -0.727 41.407 42.059 0.125 0.000 0.896 249 L HN 0.353 nan 8.230 nan 0.000 0.432 250 M N -0.313 119.297 119.600 0.018 0.000 2.117 250 M HA -0.267 4.214 4.480 0.002 0.000 0.262 250 M C 2.312 178.608 176.300 -0.006 0.000 1.065 250 M CA 1.799 57.128 55.300 0.048 0.000 1.114 250 M CB -0.022 32.648 32.600 0.116 0.000 1.361 250 M HN 0.148 nan 8.290 nan 0.000 0.408 251 Q N 0.659 120.419 119.800 -0.066 0.000 2.119 251 Q HA -0.146 4.196 4.340 0.002 0.000 0.201 251 Q C 1.737 177.636 176.000 -0.169 0.000 0.972 251 Q CA 1.680 57.427 55.803 -0.093 0.000 0.847 251 Q CB -0.109 28.571 28.738 -0.096 0.000 0.903 251 Q HN 0.363 nan 8.270 nan 0.000 0.433 252 K N 0.352 120.573 120.400 -0.298 0.000 2.026 252 K HA -0.103 4.219 4.320 0.002 0.000 0.208 252 K C 2.125 178.620 176.600 -0.175 0.000 1.048 252 K CA 1.527 57.641 56.287 -0.288 0.000 0.929 252 K CB -0.330 31.955 32.500 -0.358 0.000 0.713 252 K HN 0.314 nan 8.250 nan 0.000 0.439 253 R N 0.794 121.225 120.500 -0.114 0.000 2.091 253 R HA -0.173 4.168 4.340 0.002 0.000 0.238 253 R C 2.319 178.578 176.300 -0.068 0.000 1.136 253 R CA 1.518 57.578 56.100 -0.067 0.000 0.959 253 R CB -0.267 30.041 30.300 0.012 0.000 0.856 253 R HN 0.239 nan 8.270 nan 0.000 0.437 254 E N 1.423 121.603 120.200 -0.033 0.000 2.058 254 E HA -0.212 4.139 4.350 0.002 0.000 0.194 254 E C 1.576 178.134 176.600 -0.070 0.000 0.997 254 E CA 1.741 58.141 56.400 -0.001 0.000 0.801 254 E CB 0.012 29.753 29.700 0.068 0.000 0.746 254 E HN 0.362 nan 8.360 nan 0.000 0.450 255 E N -0.111 120.032 120.200 -0.095 0.000 2.077 255 E HA -0.174 4.177 4.350 0.002 0.000 0.193 255 E C 2.103 178.589 176.600 -0.190 0.000 0.989 255 E CA 1.006 57.334 56.400 -0.119 0.000 0.800 255 E CB -0.285 29.340 29.700 -0.124 0.000 0.746 255 E HN 0.407 nan 8.360 nan 0.000 0.452 256 A N 1.604 124.285 122.820 -0.232 0.000 1.908 256 A HA -0.202 4.120 4.320 0.002 0.000 0.218 256 A C 2.413 179.765 177.584 -0.386 0.000 1.181 256 A CA 1.916 53.741 52.037 -0.353 0.000 0.627 256 A CB -0.779 18.022 19.000 -0.331 0.000 0.818 256 A HN 0.308 nan 8.150 nan 0.000 0.445 257 A N -0.336 122.325 122.820 -0.265 0.000 1.877 257 A HA -0.051 4.271 4.320 0.002 0.000 0.216 257 A C 2.166 179.635 177.584 -0.191 0.000 1.186 257 A CA 1.524 53.396 52.037 -0.276 0.000 0.620 257 A CB -0.647 17.983 19.000 -0.615 0.000 0.822 257 A HN 0.483 nan 8.150 nan 0.000 0.443 258 L N -0.664 120.469 121.223 -0.149 0.000 2.083 258 L HA -0.174 4.168 4.340 0.002 0.000 0.209 258 L C 2.753 179.577 176.870 -0.076 0.000 1.083 258 L CA 1.710 56.544 54.840 -0.010 0.000 0.752 258 L CB -0.839 41.229 42.059 0.014 0.000 0.899 258 L HN 0.355 nan 8.230 nan 0.000 0.433 259 T N -1.586 112.846 114.554 -0.203 0.000 2.737 259 T HA -0.181 4.171 4.350 0.002 0.000 0.265 259 T C 1.740 176.228 174.700 -0.354 0.000 1.038 259 T CA 1.180 63.110 62.100 -0.282 0.000 1.144 259 T CB -0.307 68.335 68.868 -0.378 0.000 0.866 259 T HN 0.147 nan 8.240 nan 0.000 0.434 260 Y N 2.145 122.159 120.300 -0.477 0.000 2.128 260 Y HA -0.161 4.390 4.550 0.003 0.000 0.284 260 Y C 2.425 178.072 175.900 -0.422 0.000 1.154 260 Y CA 0.891 58.561 58.100 -0.717 0.000 1.149 260 Y CB -0.819 37.073 38.460 -0.946 0.000 0.976 260 Y HN 0.197 nan 8.280 nan 0.000 0.505 261 D N -0.604 119.868 120.400 0.120 0.000 2.116 261 D HA -0.172 4.469 4.640 0.002 0.000 0.193 261 D C 2.327 178.682 176.300 0.093 0.000 0.998 261 D CA 1.309 55.444 54.000 0.225 0.000 0.836 261 D CB -0.306 40.658 40.800 0.273 0.000 0.951 261 D HN 0.267 nan 8.370 nan 0.000 0.449 262 R N 0.078 120.576 120.500 -0.004 0.000 2.080 262 R HA -0.075 4.267 4.340 0.002 0.000 0.236 262 R C 2.554 178.829 176.300 -0.042 0.000 1.137 262 R CA 0.945 57.032 56.100 -0.020 0.000 0.943 262 R CB -0.443 29.825 30.300 -0.052 0.000 0.846 262 R HN 0.290 nan 8.270 nan 0.000 0.431 263 I N -0.265 120.212 120.570 -0.156 0.000 2.439 263 I HA -0.198 3.973 4.170 0.002 0.000 0.251 263 I C 1.566 177.667 176.117 -0.026 0.000 1.139 263 I CA 0.927 62.108 61.300 -0.198 0.000 1.438 263 I CB -0.122 37.605 38.000 -0.456 0.000 1.085 263 I HN 0.033 nan 8.210 nan 0.000 0.427 264 F N 1.260 121.235 119.950 0.042 0.000 2.664 264 F HA 0.084 4.613 4.527 0.003 0.000 0.296 264 F C 1.349 177.118 175.800 -0.052 0.000 1.125 264 F CA -0.387 57.623 58.000 0.017 0.000 1.444 264 F CB -0.808 38.290 39.000 0.163 0.000 1.114 264 F HN -0.133 nan 8.300 nan 0.000 0.576 265 K N 1.993 122.495 120.400 0.169 0.000 2.441 265 K HA -0.161 4.160 4.320 0.002 0.000 0.273 265 K C 0.305 176.918 176.600 0.022 0.000 1.090 265 K CA 0.804 57.143 56.287 0.086 0.000 1.158 265 K CB -0.501 32.039 32.500 0.066 0.000 0.847 265 K HN 0.216 nan 8.250 nan 0.000 0.483 266 D N 0.909 121.302 120.400 -0.012 0.000 3.028 266 D HA -0.253 4.388 4.640 0.002 0.000 0.207 266 D C -0.619 175.611 176.300 -0.117 0.000 1.100 266 D CA 1.475 55.445 54.000 -0.050 0.000 0.995 266 D CB -1.770 39.013 40.800 -0.029 0.000 1.108 266 D HN 0.917 nan 8.370 nan 0.000 0.421 267 N N 0.851 119.443 118.700 -0.181 0.000 2.395 267 N HA 0.163 4.905 4.740 0.002 0.000 0.246 267 N C -1.338 173.919 175.510 -0.423 0.000 1.246 267 N CA -0.556 52.295 53.050 -0.332 0.000 0.879 267 N CB 0.659 38.878 38.487 -0.447 0.000 1.098 267 N HN -0.065 nan 8.380 nan 0.000 0.444 268 P HA 0.010 nan 4.420 nan 0.000 0.249 268 P C -0.157 176.965 177.300 -0.296 0.000 1.229 268 P CA 0.721 63.568 63.100 -0.422 0.000 0.788 268 P CB -0.003 31.423 31.700 -0.456 0.000 1.072 269 Y N 0.538 120.698 120.300 -0.234 0.000 2.396 269 Y HA 0.227 4.778 4.550 0.002 0.000 0.292 269 Y C 1.376 176.897 175.900 -0.632 0.000 1.128 269 Y CA 0.019 57.941 58.100 -0.296 0.000 1.194 269 Y CB -0.433 37.648 38.460 -0.631 0.000 1.124 269 Y HN -0.123 nan 8.280 nan 0.000 0.543 270 F N -3.116 116.444 119.950 -0.650 0.000 2.711 270 F HA 0.758 5.287 4.527 0.002 0.000 0.313 270 F C -0.996 174.498 175.800 -0.509 0.000 1.141 270 F CA -1.833 55.693 58.000 -0.790 0.000 0.941 270 F CB 1.169 39.679 39.000 -0.816 0.000 1.349 270 F HN -0.427 nan 8.300 nan 0.000 0.464 271 T N 2.761 117.245 114.554 -0.116 0.000 2.815 271 T HA 0.487 4.838 4.350 0.002 0.000 0.289 271 T C -2.959 171.768 174.700 0.044 0.000 1.000 271 T CA -1.286 60.799 62.100 -0.024 0.000 0.958 271 T CB 1.541 70.411 68.868 0.004 0.000 0.944 271 T HN 0.430 nan 8.240 nan 0.000 0.442 272 P HA 0.312 nan 4.420 nan 0.000 0.279 272 P C 0.530 177.825 177.300 -0.008 0.000 1.239 272 P CA -0.574 62.538 63.100 0.019 0.000 0.789 272 P CB 1.375 33.208 31.700 0.222 0.000 0.933 273 L N 1.412 122.583 121.223 -0.086 0.000 2.179 273 L HA -0.117 4.224 4.340 0.002 0.000 0.208 273 L C 2.563 179.454 176.870 0.034 0.000 1.096 273 L CA 1.086 55.929 54.840 0.005 0.000 0.779 273 L CB -1.060 41.033 42.059 0.057 0.000 0.922 273 L HN 0.550 nan 8.230 nan 0.000 0.443 274 H N 1.294 120.307 119.070 -0.096 0.000 2.357 274 H HA -0.162 4.395 4.556 0.002 0.000 0.296 274 H C -0.732 174.647 175.328 0.085 0.000 1.108 274 H CA 2.161 58.227 56.048 0.029 0.000 1.273 274 H CB -0.953 28.890 29.762 0.135 0.000 1.367 274 H HN 0.098 nan 8.280 nan 0.000 0.498 275 P HA -0.134 nan 4.420 nan 0.000 0.221 275 P C 1.033 178.317 177.300 -0.027 0.000 1.145 275 P CA 1.251 64.374 63.100 0.038 0.000 0.795 275 P CB -0.042 31.723 31.700 0.108 0.000 0.775 276 L N -2.093 119.121 121.223 -0.016 0.000 2.591 276 L HA 0.077 4.418 4.340 0.002 0.000 0.228 276 L C 1.037 177.893 176.870 -0.023 0.000 1.133 276 L CA -0.267 54.570 54.840 -0.005 0.000 0.880 276 L CB -0.495 41.578 42.059 0.024 0.000 1.033 276 L HN -0.012 nan 8.230 nan 0.000 0.450 277 L N 0.737 121.916 121.223 -0.073 0.000 2.483 277 L HA -0.034 4.308 4.340 0.002 0.000 0.276 277 L C 1.284 178.127 176.870 -0.045 0.000 1.213 277 L CA 0.494 55.297 54.840 -0.062 0.000 0.843 277 L CB 0.535 42.515 42.059 -0.132 0.000 1.107 277 L HN 0.186 nan 8.230 nan 0.000 0.487 278 K N 0.744 121.132 120.400 -0.020 0.000 2.399 278 K HA 0.251 4.572 4.320 0.002 0.000 0.196 278 K C -0.307 176.276 176.600 -0.030 0.000 1.103 278 K CA 0.029 56.298 56.287 -0.030 0.000 0.986 278 K CB 0.909 33.387 32.500 -0.036 0.000 0.952 278 K HN 0.610 nan 8.250 nan 0.000 0.541 279 D N 1.071 121.469 120.400 -0.003 0.000 2.477 279 D HA 0.213 4.855 4.640 0.002 0.000 0.234 279 D C -0.725 175.606 176.300 0.053 0.000 1.048 279 D CA -0.531 53.479 54.000 0.017 0.000 0.959 279 D CB 2.101 42.917 40.800 0.026 0.000 1.408 279 D HN -0.208 nan 8.370 nan 0.000 0.496 280 K N 0.551 120.994 120.400 0.073 0.000 2.489 280 K HA 0.138 4.460 4.320 0.002 0.000 0.278 280 K C 0.045 176.729 176.600 0.140 0.000 1.000 280 K CA 0.331 56.680 56.287 0.102 0.000 1.012 280 K CB 0.729 33.291 32.500 0.104 0.000 0.903 280 K HN 0.147 nan 8.250 nan 0.000 0.485 281 S N 0.685 116.483 115.700 0.162 0.000 2.568 281 S HA 0.142 4.613 4.470 0.002 0.000 0.302 281 S C 1.105 175.829 174.600 0.206 0.000 1.082 281 S CA -0.629 57.687 58.200 0.193 0.000 1.009 281 S CB 1.476 64.797 63.200 0.202 0.000 1.069 281 S HN 0.614 nan 8.310 nan 0.000 0.500 282 S N 3.012 118.843 115.700 0.219 0.000 2.442 282 S HA -0.063 4.409 4.470 0.002 0.000 0.236 282 S C 0.576 175.297 174.600 0.202 0.000 1.007 282 S CA 1.168 59.497 58.200 0.214 0.000 0.965 282 S CB -1.107 62.233 63.200 0.233 0.000 0.773 282 S HN 0.982 nan 8.310 nan 0.000 0.504 283 N N 0.450 119.279 118.700 0.214 0.000 2.740 283 N HA -0.244 4.498 4.740 0.002 0.000 0.248 283 N C 0.371 175.983 175.510 0.171 0.000 1.062 283 N CA 0.722 53.891 53.050 0.197 0.000 0.704 283 N CB -1.544 37.048 38.487 0.174 0.000 0.968 283 N HN 0.692 nan 8.380 nan 0.000 0.547 284 H N 0.120 119.233 119.070 0.071 0.000 2.456 284 H HA 0.155 4.712 4.556 0.002 0.000 0.296 284 H C 0.298 175.612 175.328 -0.023 0.000 1.079 284 H CA 1.604 57.651 56.048 -0.002 0.000 1.322 284 H CB 0.338 30.040 29.762 -0.099 0.000 1.388 284 H HN 0.381 nan 8.280 nan 0.000 0.538 285 L N -0.489 120.625 121.223 -0.182 0.000 2.393 285 L HA 0.206 4.548 4.340 0.002 0.000 0.260 285 L C -1.434 175.451 176.870 0.025 0.000 1.002 285 L CA -1.257 53.462 54.840 -0.201 0.000 0.818 285 L CB 2.336 44.190 42.059 -0.342 0.000 1.369 285 L HN 0.030 nan 8.230 nan 0.000 0.412 286 Y N 4.455 124.721 120.300 -0.057 0.000 2.842 286 Y HA 0.402 4.954 4.550 0.003 0.000 0.334 286 Y C -2.367 173.490 175.900 -0.072 0.000 1.019 286 Y CA -2.106 55.969 58.100 -0.041 0.000 1.258 286 Y CB 0.949 39.360 38.460 -0.083 0.000 1.106 286 Y HN 0.222 nan 8.280 nan 0.000 0.545 287 P HA 0.311 nan 4.420 nan 0.000 0.284 287 P C -0.701 176.422 177.300 -0.295 0.000 1.253 287 P CA -0.128 62.881 63.100 -0.151 0.000 0.800 287 P CB 1.984 33.734 31.700 0.083 0.000 0.961 288 I N -0.021 120.381 120.570 -0.280 0.000 2.646 288 I HA 0.564 4.736 4.170 0.002 0.000 0.299 288 I C -0.922 175.022 176.117 -0.289 0.000 1.036 288 I CA -1.539 59.574 61.300 -0.311 0.000 1.074 288 I CB 2.049 39.690 38.000 -0.598 0.000 1.258 288 I HN 0.074 nan 8.210 nan 0.000 0.430 289 L N 5.665 126.771 121.223 -0.194 0.000 2.298 289 L HA 0.513 4.854 4.340 0.002 0.000 0.284 289 L C -0.018 176.785 176.870 -0.112 0.000 1.013 289 L CA -0.556 54.180 54.840 -0.173 0.000 0.824 289 L CB 1.581 43.572 42.059 -0.114 0.000 1.221 289 L HN 0.624 nan 8.230 nan 0.000 0.418 290 M N 1.835 121.406 119.600 -0.049 0.000 2.245 290 M HA 0.172 4.653 4.480 0.002 0.000 0.330 290 M C 0.079 176.494 176.300 0.191 0.000 1.098 290 M CA -0.010 55.326 55.300 0.061 0.000 1.172 290 M CB 0.317 33.078 32.600 0.269 0.000 1.467 290 M HN 0.483 nan 8.290 nan 0.000 0.454 291 H N 0.463 119.710 119.070 0.295 0.000 2.607 291 H HA 0.108 4.665 4.556 0.002 0.000 0.367 291 H C 1.317 176.594 175.328 -0.086 0.000 1.181 291 H CA 0.169 56.295 56.048 0.130 0.000 1.402 291 H CB 0.780 30.619 29.762 0.128 0.000 1.474 291 H HN 0.792 nan 8.280 nan 0.000 0.596 292 Q N 2.846 122.449 119.800 -0.329 0.000 2.197 292 Q HA -0.234 4.108 4.340 0.002 0.000 0.207 292 Q C 1.993 177.630 176.000 -0.604 0.000 0.984 292 Q CA 2.192 57.363 55.803 -1.054 0.000 0.869 292 Q CB -0.900 27.441 28.738 -0.662 0.000 0.906 292 Q HN 0.830 nan 8.270 nan 0.000 0.426 293 K N -1.478 118.753 120.400 -0.282 0.000 2.211 293 K HA -0.063 4.258 4.320 0.002 0.000 0.204 293 K C 1.476 177.910 176.600 -0.276 0.000 1.047 293 K CA 1.704 57.814 56.287 -0.295 0.000 0.935 293 K CB -0.288 31.989 32.500 -0.371 0.000 0.728 293 K HN 0.451 nan 8.250 nan 0.000 0.452 294 F N 0.296 120.297 119.950 0.086 0.000 2.754 294 F HA 0.255 4.784 4.527 0.002 0.000 0.297 294 F C 1.587 177.499 175.800 0.187 0.000 1.122 294 F CA -0.233 57.854 58.000 0.144 0.000 1.400 294 F CB -0.171 38.972 39.000 0.238 0.000 1.117 294 F HN -0.107 nan 8.300 nan 0.000 0.587 295 F N 0.593 120.605 119.950 0.103 0.000 2.045 295 F HA -0.397 4.131 4.527 0.002 0.000 0.297 295 F C 2.854 178.602 175.800 -0.086 0.000 1.114 295 F CA 1.575 59.569 58.000 -0.009 0.000 1.207 295 F CB -0.920 38.053 39.000 -0.045 0.000 0.964 295 F HN 0.040 nan 8.300 nan 0.000 0.486 296 T N -2.416 112.221 114.554 0.139 0.000 3.051 296 T HA -0.199 4.153 4.350 0.002 0.000 0.269 296 T C 1.148 175.845 174.700 -0.005 0.000 1.127 296 T CA 1.020 63.132 62.100 0.019 0.000 1.107 296 T CB -1.177 67.698 68.868 0.011 0.000 0.898 296 T HN 0.474 nan 8.240 nan 0.000 0.517 297 C N -0.042 119.260 119.300 0.004 0.000 2.660 297 C HA 0.605 5.066 4.460 0.002 0.000 0.265 297 C C 1.763 176.657 174.990 -0.160 0.000 1.573 297 C CA -1.367 57.623 59.018 -0.048 0.000 1.751 297 C CB -1.011 26.732 27.740 0.005 0.000 3.033 297 C HN 0.528 nan 8.230 nan 0.000 0.511 298 K N 2.038 122.357 120.400 -0.134 0.000 2.026 298 K HA -0.174 4.147 4.320 0.002 0.000 0.208 298 K C 2.189 178.654 176.600 -0.226 0.000 1.048 298 K CA 1.787 57.955 56.287 -0.199 0.000 0.929 298 K CB -0.086 32.291 32.500 -0.205 0.000 0.713 298 K HN 0.395 nan 8.250 nan 0.000 0.439 299 K N 1.030 121.330 120.400 -0.166 0.000 2.044 299 K HA -0.129 4.192 4.320 0.002 0.000 0.210 299 K C 1.884 178.412 176.600 -0.121 0.000 1.049 299 K CA 1.699 57.904 56.287 -0.136 0.000 0.927 299 K CB -0.345 32.100 32.500 -0.090 0.000 0.713 299 K HN 0.220 nan 8.250 nan 0.000 0.443 300 L N 0.031 121.199 121.223 -0.091 0.000 2.201 300 L HA -0.124 4.217 4.340 0.002 0.000 0.212 300 L C 2.273 179.133 176.870 -0.017 0.000 1.105 300 L CA 0.913 55.764 54.840 0.019 0.000 0.775 300 L CB -0.382 41.796 42.059 0.199 0.000 0.913 300 L HN 0.201 nan 8.230 nan 0.000 0.440 301 I N -0.308 120.053 120.570 -0.348 0.000 2.233 301 I HA -0.273 3.899 4.170 0.002 0.000 0.243 301 I C 2.456 178.416 176.117 -0.262 0.000 1.093 301 I CA 1.160 62.157 61.300 -0.505 0.000 1.380 301 I CB -0.203 37.290 38.000 -0.846 0.000 1.067 301 I HN 0.200 nan 8.210 nan 0.000 0.413 302 L N 0.493 121.582 121.223 -0.224 0.000 2.012 302 L HA -0.253 4.089 4.340 0.002 0.000 0.210 302 L C 2.499 179.331 176.870 -0.063 0.000 1.073 302 L CA 1.719 56.479 54.840 -0.134 0.000 0.748 302 L CB -0.714 41.234 42.059 -0.185 0.000 0.891 302 L HN 0.289 nan 8.230 nan 0.000 0.431 303 E N -0.565 119.585 120.200 -0.084 0.000 2.077 303 E HA -0.219 4.133 4.350 0.002 0.000 0.193 303 E C 2.348 178.983 176.600 0.059 0.000 0.989 303 E CA 1.442 57.825 56.400 -0.028 0.000 0.800 303 E CB -0.088 29.598 29.700 -0.023 0.000 0.746 303 E HN 0.324 nan 8.360 nan 0.000 0.452 304 S N 0.520 116.260 115.700 0.067 0.000 2.368 304 S HA -0.139 4.332 4.470 0.002 0.000 0.225 304 S C 2.002 176.647 174.600 0.076 0.000 1.030 304 S CA 0.847 59.101 58.200 0.090 0.000 0.999 304 S CB -0.198 63.105 63.200 0.172 0.000 0.844 304 S HN 0.172 nan 8.310 nan 0.000 0.459 305 L N 0.702 121.960 121.223 0.057 0.000 2.017 305 L HA -0.130 4.212 4.340 0.002 0.000 0.208 305 L C 2.705 179.645 176.870 0.116 0.000 1.073 305 L CA 1.804 56.686 54.840 0.069 0.000 0.745 305 L CB -0.816 41.269 42.059 0.043 0.000 0.894 305 L HN 0.490 nan 8.230 nan 0.000 0.432 306 H N 0.008 119.085 119.070 0.012 0.000 2.422 306 H HA -0.178 4.379 4.556 0.003 0.000 0.298 306 H C 2.170 177.517 175.328 0.031 0.000 1.098 306 H CA 1.365 57.429 56.048 0.027 0.000 1.315 306 H CB 0.189 29.961 29.762 0.016 0.000 1.382 306 H HN 0.304 nan 8.280 nan 0.000 0.523 307 K N 0.603 121.086 120.400 0.138 0.000 2.283 307 K HA -0.071 4.251 4.320 0.002 0.000 0.202 307 K C 1.829 178.464 176.600 0.060 0.000 1.048 307 K CA 0.661 56.996 56.287 0.080 0.000 0.948 307 K CB 0.149 32.686 32.500 0.061 0.000 0.742 307 K HN 0.208 nan 8.250 nan 0.000 0.458 308 R N -0.817 119.724 120.500 0.067 0.000 2.317 308 R HA 0.071 4.412 4.340 0.002 0.000 0.208 308 R C 0.810 177.155 176.300 0.076 0.000 0.914 308 R CA 0.506 56.648 56.100 0.070 0.000 1.060 308 R CB 0.690 31.041 30.300 0.085 0.000 1.015 308 R HN 0.313 nan 8.270 nan 0.000 0.498 309 G N 1.254 110.079 108.800 0.042 0.000 2.175 309 G HA2 -0.260 3.702 3.960 0.002 0.000 0.244 309 G HA3 -0.260 3.702 3.960 0.002 0.000 0.244 309 G C 0.194 175.136 174.900 0.069 0.000 0.982 309 G CA -0.368 44.740 45.100 0.013 0.000 0.641 309 G HN 0.268 nan 8.290 nan 0.000 0.527 310 I N 2.165 122.775 120.570 0.067 0.000 2.241 310 I HA 0.270 4.442 4.170 0.002 0.000 0.294 310 I C 0.874 176.899 176.117 -0.154 0.000 1.145 310 I CA -0.436 60.913 61.300 0.082 0.000 1.261 310 I CB 0.550 38.612 38.000 0.103 0.000 1.475 310 I HN 0.005 nan 8.210 nan 0.000 0.533 311 L N 6.354 127.443 121.223 -0.222 0.000 2.388 311 L HA 0.269 4.611 4.340 0.002 0.000 0.252 311 L C 1.149 177.949 176.870 -0.118 0.000 1.357 311 L CA -0.292 54.210 54.840 -0.564 0.000 1.214 311 L CB -0.573 41.344 42.059 -0.238 0.000 1.392 311 L HN 0.605 nan 8.230 nan 0.000 0.432 312 A N 2.116 124.927 122.820 -0.016 0.000 2.327 312 A HA 0.512 4.834 4.320 0.002 0.000 0.255 312 A C -0.041 177.620 177.584 0.129 0.000 1.099 312 A CA 0.060 52.157 52.037 0.101 0.000 0.801 312 A CB 0.981 20.007 19.000 0.044 0.000 1.062 312 A HN 0.549 nan 8.150 nan 0.000 0.496 313 Q N -1.623 118.121 119.800 -0.094 0.000 2.534 313 Q HA 0.592 4.934 4.340 0.002 0.000 0.290 313 Q C -1.848 173.887 176.000 -0.442 0.000 0.991 313 Q CA -0.398 55.233 55.803 -0.287 0.000 0.783 313 Q CB 2.245 30.660 28.738 -0.539 0.000 1.470 313 Q HN 0.604 nan 8.270 nan 0.000 0.406 314 V N 2.300 121.905 119.914 -0.515 0.000 2.448 314 V HA 0.525 4.646 4.120 0.002 0.000 0.295 314 V C -1.219 174.498 176.094 -0.629 0.000 1.025 314 V CA -0.649 61.395 62.300 -0.427 0.000 0.859 314 V CB 1.426 33.131 31.823 -0.196 0.000 0.988 314 V HN 0.737 nan 8.190 nan 0.000 0.431 315 H N 4.402 123.348 119.070 -0.206 0.000 2.708 315 H HA 0.712 5.269 4.556 0.002 0.000 0.320 315 H C -1.392 174.026 175.328 0.150 0.000 0.991 315 H CA -0.339 55.428 56.048 -0.469 0.000 1.243 315 H CB 1.114 30.310 29.762 -0.944 0.000 1.446 315 H HN 0.610 nan 8.280 nan 0.000 0.502 316 Y N 0.320 120.873 120.300 0.422 0.000 2.588 316 Y HA 0.222 4.773 4.550 0.003 0.000 0.343 316 Y C -0.054 175.812 175.900 -0.058 0.000 1.065 316 Y CA -1.351 56.884 58.100 0.226 0.000 1.038 316 Y CB 1.776 40.370 38.460 0.223 0.000 1.297 316 Y HN 0.418 nan 8.280 nan 0.000 0.467 317 K N 3.422 123.747 120.400 -0.125 0.000 2.416 317 K HA 0.204 4.526 4.320 0.002 0.000 0.283 317 K C -2.669 173.434 176.600 -0.829 0.000 1.037 317 K CA -1.349 54.349 56.287 -0.982 0.000 0.995 317 K CB 0.381 32.434 32.500 -0.744 0.000 0.938 317 K HN 0.201 nan 8.250 nan 0.000 0.475 318 P HA -0.066 nan 4.420 nan 0.000 0.261 318 P C 0.440 177.057 177.300 -1.138 0.000 1.183 318 P CA 0.339 62.822 63.100 -1.029 0.000 0.761 318 P CB 0.378 31.285 31.700 -1.322 0.000 0.785 319 I N 3.069 123.074 120.570 -0.942 0.000 2.264 319 I HA -0.303 3.868 4.170 0.002 0.000 0.248 319 I C 1.931 177.536 176.117 -0.853 0.000 1.111 319 I CA 1.706 62.536 61.300 -0.784 0.000 1.382 319 I CB -0.646 36.949 38.000 -0.675 0.000 1.060 319 I HN 0.494 nan 8.210 nan 0.000 0.418 320 Y N 0.184 119.964 120.300 -0.867 0.000 2.639 320 Y HA -0.064 4.488 4.550 0.004 0.000 0.297 320 Y C 2.178 177.946 175.900 -0.220 0.000 1.151 320 Y CA 0.266 58.070 58.100 -0.493 0.000 1.335 320 Y CB -0.884 37.265 38.460 -0.517 0.000 0.994 320 Y HN 0.194 nan 8.280 nan 0.000 0.548 321 Q N -0.329 119.203 119.800 -0.447 0.000 2.389 321 Q HA -0.007 4.335 4.340 0.002 0.000 0.204 321 Q C -0.465 175.426 176.000 -0.181 0.000 0.944 321 Q CA -0.089 55.551 55.803 -0.273 0.000 0.908 321 Q CB 0.081 28.519 28.738 -0.500 0.000 1.002 321 Q HN 0.489 nan 8.270 nan 0.000 0.493 322 Y N 1.388 121.661 120.300 -0.046 0.000 2.526 322 Y HA -0.119 4.432 4.550 0.002 0.000 0.330 322 Y C 1.519 177.503 175.900 0.139 0.000 1.156 322 Y CA 0.308 58.443 58.100 0.058 0.000 1.419 322 Y CB 0.300 38.829 38.460 0.115 0.000 1.250 322 Y HN 0.107 nan 8.280 nan 0.000 0.540 323 Q N 1.783 121.740 119.800 0.262 0.000 2.156 323 Q HA -0.283 4.058 4.340 0.002 0.000 0.211 323 Q C 1.975 178.055 176.000 0.133 0.000 0.995 323 Q CA 2.124 58.021 55.803 0.157 0.000 0.877 323 Q CB -0.114 28.689 28.738 0.109 0.000 0.920 323 Q HN 0.849 nan 8.270 nan 0.000 0.416 324 L N -0.419 120.889 121.223 0.141 0.000 2.083 324 L HA -0.183 4.158 4.340 0.002 0.000 0.209 324 L C 1.716 178.545 176.870 -0.068 0.000 1.083 324 L CA 1.755 56.588 54.840 -0.012 0.000 0.752 324 L CB -0.496 41.502 42.059 -0.102 0.000 0.899 324 L HN 0.226 nan 8.230 nan 0.000 0.433 325 Y N -1.015 119.377 120.300 0.152 0.000 2.286 325 Y HA -0.111 4.441 4.550 0.002 0.000 0.293 325 Y C 2.689 178.727 175.900 0.231 0.000 1.124 325 Y CA 1.015 59.277 58.100 0.269 0.000 1.178 325 Y CB -0.382 38.303 38.460 0.375 0.000 1.010 325 Y HN 0.196 nan 8.280 nan 0.000 0.536 326 Q N 0.355 120.333 119.800 0.297 0.000 2.030 326 Q HA -0.285 4.056 4.340 0.002 0.000 0.204 326 Q C 2.265 178.311 176.000 0.078 0.000 0.986 326 Q CA 1.817 57.730 55.803 0.183 0.000 0.843 326 Q CB -0.675 28.146 28.738 0.137 0.000 0.904 326 Q HN 0.463 nan 8.270 nan 0.000 0.420 327 Q N 0.192 120.001 119.800 0.016 0.000 2.133 327 Q HA -0.132 4.209 4.340 0.002 0.000 0.208 327 Q C 2.015 177.917 176.000 -0.164 0.000 0.991 327 Q CA 1.516 57.282 55.803 -0.061 0.000 0.867 327 Q CB -0.202 28.490 28.738 -0.078 0.000 0.911 327 Q HN 0.381 nan 8.270 nan 0.000 0.417 328 L N -1.751 119.272 121.223 -0.333 0.000 2.202 328 L HA 0.137 4.478 4.340 0.002 0.000 0.205 328 L C -0.255 176.111 176.870 -0.839 0.000 1.083 328 L CA 0.045 54.437 54.840 -0.748 0.000 0.790 328 L CB 0.289 41.577 42.059 -1.284 0.000 0.942 328 L HN 0.120 nan 8.230 nan 0.000 0.452 329 F N -1.247 118.750 119.950 0.079 0.000 3.034 329 F HA 0.260 4.787 4.527 0.000 0.000 0.371 329 F C 0.430 176.282 175.800 0.087 0.000 1.233 329 F CA -1.391 56.658 58.000 0.082 0.000 1.134 329 F CB -0.918 38.147 39.000 0.109 0.000 1.495 329 F HN -0.129 nan 8.300 nan 0.000 0.563 330 N N 1.138 119.951 118.700 0.189 0.000 2.349 330 N HA 0.175 4.916 4.740 0.002 0.000 0.296 330 N C 0.164 175.746 175.510 0.120 0.000 1.304 330 N CA 0.464 53.593 53.050 0.133 0.000 1.051 330 N CB -0.454 38.078 38.487 0.075 0.000 1.466 330 N HN 0.569 nan 8.380 nan 0.000 0.487 331 T N 1.273 115.908 114.554 0.135 0.000 2.814 331 T HA 0.503 4.854 4.350 0.002 0.000 0.297 331 T C 0.988 175.602 174.700 -0.144 0.000 0.956 331 T CA 0.055 62.161 62.100 0.011 0.000 1.123 331 T CB 0.716 69.590 68.868 0.010 0.000 0.902 331 T HN 0.854 nan 8.240 nan 0.000 0.528 332 A N 6.249 128.977 122.820 -0.153 0.000 2.492 332 A HA 0.437 4.758 4.320 0.002 0.000 0.254 332 A C -2.009 175.368 177.584 -0.346 0.000 1.091 332 A CA -1.226 50.709 52.037 -0.169 0.000 0.768 332 A CB -0.443 18.496 19.000 -0.102 0.000 1.028 332 A HN 0.510 nan 8.150 nan 0.000 0.498 333 P HA 0.151 nan 4.420 nan 0.000 0.265 333 P C -0.843 176.358 177.300 -0.166 0.000 1.187 333 P CA 0.399 63.343 63.100 -0.261 0.000 0.766 333 P CB 0.316 32.019 31.700 0.004 0.000 0.820 334 L N 3.403 124.576 121.223 -0.084 0.000 2.287 334 L HA 0.310 4.651 4.340 0.002 0.000 0.287 334 L C 1.773 178.684 176.870 0.068 0.000 1.022 334 L CA -0.549 54.288 54.840 -0.004 0.000 0.814 334 L CB 1.305 43.377 42.059 0.022 0.000 1.217 334 L HN 0.442 nan 8.230 nan 0.000 0.420 335 K N 1.608 122.039 120.400 0.052 0.000 2.063 335 K HA -0.211 4.111 4.320 0.002 0.000 0.208 335 K C 2.039 178.694 176.600 0.091 0.000 1.048 335 K CA 2.090 58.424 56.287 0.079 0.000 0.928 335 K CB 0.128 32.668 32.500 0.067 0.000 0.713 335 K HN 0.807 nan 8.250 nan 0.000 0.442 336 S N 0.416 116.156 115.700 0.067 0.000 2.359 336 S HA -0.166 4.305 4.470 0.002 0.000 0.224 336 S C 2.233 176.878 174.600 0.075 0.000 1.035 336 S CA 1.129 59.368 58.200 0.066 0.000 1.018 336 S CB -0.598 62.617 63.200 0.024 0.000 0.876 336 S HN 0.420 nan 8.310 nan 0.000 0.448 337 A N 2.199 125.050 122.820 0.051 0.000 1.873 337 A HA -0.069 4.252 4.320 0.002 0.000 0.215 337 A C 2.313 179.913 177.584 0.027 0.000 1.186 337 A CA 1.442 53.493 52.037 0.024 0.000 0.616 337 A CB -0.639 18.372 19.000 0.019 0.000 0.823 337 A HN 0.518 nan 8.150 nan 0.000 0.442 338 E N 0.477 120.696 120.200 0.031 0.000 2.077 338 E HA -0.185 4.167 4.350 0.002 0.000 0.193 338 E C 1.532 178.022 176.600 -0.184 0.000 0.989 338 E CA 1.359 57.709 56.400 -0.083 0.000 0.800 338 E CB -0.453 29.282 29.700 0.060 0.000 0.746 338 E HN 0.563 nan 8.360 nan 0.000 0.452 339 D N 0.236 120.676 120.400 0.068 0.000 2.084 339 D HA -0.148 4.493 4.640 0.002 0.000 0.194 339 D C 1.838 178.178 176.300 0.068 0.000 0.990 339 D CA 0.687 54.801 54.000 0.190 0.000 0.826 339 D CB -0.509 40.457 40.800 0.278 0.000 0.971 339 D HN 0.101 nan 8.370 nan 0.000 0.453 340 F N 0.719 120.645 119.950 -0.039 0.000 2.095 340 F HA -0.305 4.224 4.527 0.002 0.000 0.298 340 F C 2.353 178.080 175.800 -0.121 0.000 1.104 340 F CA 1.278 59.237 58.000 -0.068 0.000 1.232 340 F CB -0.416 38.527 39.000 -0.094 0.000 0.987 340 F HN -0.061 nan 8.300 nan 0.000 0.475 341 Y N 0.884 121.100 120.300 -0.140 0.000 2.053 341 Y HA -0.323 4.228 4.550 0.003 0.000 0.277 341 Y C 2.555 178.202 175.900 -0.422 0.000 1.159 341 Y CA 2.458 60.386 58.100 -0.288 0.000 1.125 341 Y CB -1.400 36.834 38.460 -0.375 0.000 0.969 341 Y HN 0.288 nan 8.280 nan 0.000 0.492 342 H N -0.907 117.781 119.070 -0.637 0.000 2.456 342 H HA -0.014 4.543 4.556 0.002 0.000 0.296 342 H C 2.146 176.880 175.328 -0.991 0.000 1.079 342 H CA 0.729 56.169 56.048 -1.013 0.000 1.322 342 H CB -0.048 28.931 29.762 -1.304 0.000 1.388 342 H HN 0.446 nan 8.280 nan 0.000 0.538 343 A N 0.514 122.929 122.820 -0.676 0.000 1.984 343 A HA -0.038 4.284 4.320 0.002 0.000 0.214 343 A C 1.235 178.615 177.584 -0.341 0.000 1.173 343 A CA 0.065 51.914 52.037 -0.314 0.000 0.673 343 A CB 0.293 19.277 19.000 -0.027 0.000 0.830 343 A HN 0.199 nan 8.150 nan 0.000 0.453 344 E N 0.661 120.554 120.200 -0.511 0.000 2.316 344 E HA 0.417 4.768 4.350 0.002 0.000 0.275 344 E C -1.351 175.053 176.600 -0.326 0.000 1.029 344 E CA 0.071 56.168 56.400 -0.505 0.000 0.871 344 E CB 0.387 29.671 29.700 -0.693 0.000 1.022 344 E HN 0.423 nan 8.360 nan 0.000 0.418 345 I N 2.554 122.958 120.570 -0.276 0.000 2.533 345 I HA 0.138 4.310 4.170 0.002 0.000 0.290 345 I C -0.347 175.664 176.117 -0.176 0.000 1.056 345 I CA -0.729 60.434 61.300 -0.228 0.000 1.057 345 I CB 2.175 40.036 38.000 -0.232 0.000 1.240 345 I HN 0.246 nan 8.210 nan 0.000 0.423 346 S N 6.669 122.290 115.700 -0.132 0.000 2.475 346 S HA 0.599 5.071 4.470 0.002 0.000 0.281 346 S C -0.164 174.419 174.600 -0.028 0.000 1.198 346 S CA -0.636 57.529 58.200 -0.057 0.000 1.063 346 S CB 0.762 63.953 63.200 -0.015 0.000 0.972 346 S HN 0.324 nan 8.310 nan 0.000 0.486 347 L N 3.183 124.415 121.223 0.015 0.000 2.387 347 L HA 0.485 4.827 4.340 0.002 0.000 0.266 347 L C -2.360 174.586 176.870 0.127 0.000 1.059 347 L CA -2.856 51.998 54.840 0.023 0.000 0.801 347 L CB 0.420 42.402 42.059 -0.129 0.000 1.223 347 L HN 0.287 nan 8.230 nan 0.000 0.456 348 P HA -0.052 nan 4.420 nan 0.000 0.262 348 P C -0.945 176.438 177.300 0.138 0.000 1.182 348 P CA 0.059 63.271 63.100 0.187 0.000 0.761 348 P CB 0.280 32.051 31.700 0.119 0.000 0.795 349 C N 5.533 124.906 119.300 0.121 0.000 2.968 349 C HA 0.604 5.065 4.460 0.002 0.000 0.389 349 C C -1.425 173.596 174.990 0.051 0.000 1.068 349 C CA -0.167 58.871 59.018 0.033 0.000 1.272 349 C CB -1.059 26.762 27.740 0.133 0.000 1.711 349 C HN 0.945 nan 8.230 nan 0.000 0.501 350 H N 2.047 121.119 119.070 0.004 0.000 3.003 350 H HA 0.646 5.204 4.556 0.002 0.000 0.327 350 H C 0.349 175.666 175.328 -0.019 0.000 1.353 350 H CA -0.146 55.902 56.048 -0.000 0.000 1.142 350 H CB 0.849 30.608 29.762 -0.006 0.000 1.864 350 H HN 0.422 nan 8.280 nan 0.000 0.529 351 A N 0.551 123.465 122.820 0.157 0.000 2.131 351 A HA -0.172 4.149 4.320 0.002 0.000 0.220 351 A C 1.039 178.672 177.584 0.081 0.000 1.158 351 A CA 1.646 53.715 52.037 0.054 0.000 0.665 351 A CB -0.625 18.413 19.000 0.064 0.000 0.795 351 A HN 0.663 nan 8.150 nan 0.000 0.460 352 N N -0.744 118.124 118.700 0.279 0.000 2.268 352 N HA 0.153 4.894 4.740 0.002 0.000 0.204 352 N C -0.663 174.909 175.510 0.103 0.000 1.124 352 N CA -0.009 53.172 53.050 0.219 0.000 0.838 352 N CB 0.213 38.865 38.487 0.276 0.000 0.994 352 N HN 0.309 nan 8.380 nan 0.000 0.489 353 L N 2.304 123.409 121.223 -0.196 0.000 2.260 353 L HA 0.232 4.574 4.340 0.002 0.000 0.289 353 L C 0.144 176.886 176.870 -0.213 0.000 1.057 353 L CA -0.600 54.058 54.840 -0.304 0.000 0.811 353 L CB 0.333 42.028 42.059 -0.607 0.000 1.184 353 L HN 0.174 nan 8.230 nan 0.000 0.429 354 N N 3.184 121.804 118.700 -0.133 0.000 2.458 354 N HA 0.140 4.881 4.740 0.002 0.000 0.271 354 N C 0.857 176.263 175.510 -0.173 0.000 1.210 354 N CA -0.643 52.336 53.050 -0.119 0.000 0.978 354 N CB 0.372 38.831 38.487 -0.047 0.000 1.206 354 N HN 0.420 nan 8.380 nan 0.000 0.536 355 L N -0.146 120.989 121.223 -0.146 0.000 1.997 355 L HA -0.219 4.123 4.340 0.002 0.000 0.216 355 L C 2.124 178.899 176.870 -0.158 0.000 1.074 355 L CA 2.107 56.849 54.840 -0.162 0.000 0.763 355 L CB -1.241 40.752 42.059 -0.111 0.000 0.890 355 L HN 0.914 nan 8.230 nan 0.000 0.434 356 E N -0.932 119.207 120.200 -0.101 0.000 2.049 356 E HA -0.250 4.101 4.350 0.002 0.000 0.198 356 E C 2.012 178.551 176.600 -0.102 0.000 1.007 356 E CA 1.885 58.242 56.400 -0.072 0.000 0.809 356 E CB -0.150 29.535 29.700 -0.025 0.000 0.749 356 E HN 0.675 nan 8.360 nan 0.000 0.450 357 S N 0.161 115.784 115.700 -0.129 0.000 2.359 357 S HA -0.166 4.305 4.470 0.002 0.000 0.224 357 S C 2.122 176.475 174.600 -0.411 0.000 1.035 357 S CA 1.363 59.419 58.200 -0.240 0.000 1.018 357 S CB -0.385 62.646 63.200 -0.281 0.000 0.876 357 S HN 0.177 nan 8.310 nan 0.000 0.448 358 V N 1.955 121.600 119.914 -0.448 0.000 2.332 358 V HA -0.257 3.865 4.120 0.002 0.000 0.248 358 V C 2.539 178.342 176.094 -0.485 0.000 1.055 358 V CA 1.809 63.728 62.300 -0.635 0.000 1.038 358 V CB -0.834 30.520 31.823 -0.781 0.000 0.651 358 V HN 0.473 nan 8.190 nan 0.000 0.450 359 Q N -0.214 119.408 119.800 -0.298 0.000 2.084 359 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 359 Q C 2.250 178.266 176.000 0.027 0.000 0.978 359 Q CA 1.686 57.411 55.803 -0.129 0.000 0.844 359 Q CB -0.250 28.466 28.738 -0.037 0.000 0.898 359 Q HN 0.715 nan 8.270 nan 0.000 0.426 360 N N 0.325 119.018 118.700 -0.011 0.000 2.084 360 N HA -0.134 4.607 4.740 0.002 0.000 0.190 360 N C 1.918 177.472 175.510 0.073 0.000 1.030 360 N CA 1.069 54.156 53.050 0.062 0.000 0.849 360 N CB -0.103 38.419 38.487 0.059 0.000 1.012 360 N HN 0.210 nan 8.380 nan 0.000 0.423 361 I N 1.626 122.170 120.570 -0.042 0.000 2.127 361 I HA -0.266 3.906 4.170 0.002 0.000 0.241 361 I C 2.624 178.839 176.117 0.164 0.000 1.075 361 I CA 1.020 62.332 61.300 0.020 0.000 1.334 361 I CB -0.450 37.482 38.000 -0.114 0.000 1.040 361 I HN 0.100 nan 8.210 nan 0.000 0.405 362 A N 0.096 122.969 122.820 0.089 0.000 1.908 362 A HA -0.255 4.067 4.320 0.002 0.000 0.218 362 A C 2.217 179.893 177.584 0.154 0.000 1.181 362 A CA 1.723 53.813 52.037 0.088 0.000 0.627 362 A CB -0.959 17.801 19.000 -0.400 0.000 0.818 362 A HN 0.462 nan 8.150 nan 0.000 0.445 363 H N -0.668 118.495 119.070 0.154 0.000 2.395 363 H HA 0.003 4.560 4.556 0.003 0.000 0.299 363 H C 2.518 177.960 175.328 0.189 0.000 1.070 363 H CA 1.410 57.559 56.048 0.169 0.000 1.356 363 H CB -0.151 29.666 29.762 0.092 0.000 1.401 363 H HN 0.483 nan 8.280 nan 0.000 0.524 364 S N 0.252 116.114 115.700 0.269 0.000 2.382 364 S HA -0.101 4.371 4.470 0.002 0.000 0.228 364 S C 2.535 177.261 174.600 0.209 0.000 1.027 364 S CA 0.935 59.258 58.200 0.205 0.000 0.991 364 S CB -0.240 63.060 63.200 0.167 0.000 0.823 364 S HN 0.107 nan 8.310 nan 0.000 0.469 365 V N 2.232 122.307 119.914 0.269 0.000 2.295 365 V HA -0.177 3.944 4.120 0.002 0.000 0.246 365 V C 2.192 178.509 176.094 0.372 0.000 1.049 365 V CA 1.561 64.032 62.300 0.285 0.000 1.024 365 V CB -0.769 31.245 31.823 0.319 0.000 0.648 365 V HN 0.414 nan 8.190 nan 0.000 0.447 366 L N -0.573 120.899 121.223 0.415 0.000 1.970 366 L HA -0.235 4.106 4.340 0.002 0.000 0.212 366 L C 2.645 179.634 176.870 0.198 0.000 1.071 366 L CA 1.922 56.976 54.840 0.356 0.000 0.751 366 L CB -0.737 41.560 42.059 0.398 0.000 0.889 366 L HN 0.250 nan 8.230 nan 0.000 0.432 367 K N -0.536 119.987 120.400 0.206 0.000 2.059 367 K HA -0.219 4.102 4.320 0.002 0.000 0.212 367 K C 2.090 178.739 176.600 0.082 0.000 1.050 367 K CA 2.222 58.592 56.287 0.139 0.000 0.927 367 K CB -0.301 32.280 32.500 0.135 0.000 0.714 367 K HN 0.314 nan 8.250 nan 0.000 0.447 368 T N 0.552 115.155 114.554 0.081 0.000 2.652 368 T HA -0.152 4.199 4.350 0.002 0.000 0.267 368 T C 1.606 176.315 174.700 0.015 0.000 1.039 368 T CA 1.549 63.671 62.100 0.036 0.000 1.153 368 T CB -0.351 68.500 68.868 -0.029 0.000 0.863 368 T HN 0.137 nan 8.240 nan 0.000 0.428 369 F N 1.332 121.175 119.950 -0.178 0.000 2.134 369 F HA -0.059 4.469 4.527 0.002 0.000 0.299 369 F C 2.648 178.217 175.800 -0.384 0.000 1.097 369 F CA 1.389 59.117 58.000 -0.452 0.000 1.264 369 F CB -0.180 38.287 39.000 -0.888 0.000 1.001 369 F HN 0.213 nan 8.300 nan 0.000 0.479 370 E N 0.365 120.381 120.200 -0.305 0.000 2.150 370 E HA -0.212 4.140 4.350 0.002 0.000 0.193 370 E C 2.237 178.915 176.600 0.131 0.000 0.985 370 E CA 1.325 57.714 56.400 -0.019 0.000 0.814 370 E CB -0.201 29.577 29.700 0.129 0.000 0.752 370 E HN 0.414 nan 8.360 nan 0.000 0.466 371 S N 0.212 115.956 115.700 0.074 0.000 2.400 371 S HA -0.163 4.309 4.470 0.002 0.000 0.232 371 S C 0.942 175.493 174.600 -0.083 0.000 1.025 371 S CA 0.631 58.811 58.200 -0.033 0.000 0.993 371 S CB -0.684 62.426 63.200 -0.149 0.000 0.808 371 S HN 0.247 nan 8.310 nan 0.000 0.478 372 F N 3.746 123.743 119.950 0.078 0.000 2.659 372 F HA 0.356 4.884 4.527 0.003 0.000 0.360 372 F C 0.617 176.539 175.800 0.204 0.000 1.218 372 F CA -0.695 57.392 58.000 0.144 0.000 1.317 372 F CB -0.491 38.634 39.000 0.209 0.000 1.697 372 F HN 0.029 nan 8.300 nan 0.000 0.637 373 K N 3.547 124.084 120.400 0.229 0.000 2.491 373 K HA 0.166 4.488 4.320 0.002 0.000 0.279 373 K C 0.803 177.492 176.600 0.149 0.000 1.026 373 K CA -0.042 56.361 56.287 0.193 0.000 1.070 373 K CB 0.420 32.987 32.500 0.111 0.000 0.887 373 K HN 0.661 nan 8.250 nan 0.000 0.481 374 I N 0.000 120.640 120.570 0.116 0.000 2.984 374 I HA 0.000 4.171 4.170 0.002 0.000 0.288 374 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 374 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 374 I HN 0.000 nan 8.210 nan 0.000 0.494