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_A 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 1.560 121.859 120.400 -0.168 0.000 3.948 2 K HA 0.208 4.528 4.320 0.000 0.000 0.640 2 K C -0.670 175.615 176.600 -0.524 0.000 1.147 2 K CA 1.047 57.146 56.287 -0.314 0.000 1.199 2 K CB -2.921 29.455 32.500 -0.206 0.000 2.043 2 K HN 1.470 nan 8.250 nan 0.000 0.370 3 E N 0.504 120.403 120.200 -0.502 0.000 2.151 3 E HA 0.678 5.028 4.350 0.000 0.000 0.275 3 E C -0.676 175.621 176.600 -0.504 0.000 0.936 3 E CA -0.964 55.185 56.400 -0.418 0.000 0.777 3 E CB 0.753 30.337 29.700 -0.193 0.000 1.108 3 E HN 0.446 nan 8.360 nan 0.000 0.401 4 F N 1.701 121.655 119.950 0.006 0.000 2.388 4 F HA 0.400 4.927 4.527 -0.000 0.000 0.358 4 F C 0.758 176.578 175.800 0.032 0.000 1.122 4 F CA -0.855 57.171 58.000 0.043 0.000 1.056 4 F CB 1.172 40.214 39.000 0.069 0.000 1.155 4 F HN 0.425 nan 8.300 nan 0.000 0.461 5 A N 3.043 125.966 122.820 0.171 0.000 2.327 5 A HA 0.184 4.504 4.320 0.000 0.000 0.255 5 A C 0.710 178.406 177.584 0.187 0.000 1.099 5 A CA -0.319 51.788 52.037 0.117 0.000 0.801 5 A CB 0.053 19.056 19.000 0.004 0.000 1.062 5 A HN 0.918 nan 8.150 nan 0.000 0.496 6 Y N -0.319 120.050 120.300 0.114 0.000 2.373 6 Y HA 0.331 4.881 4.550 -0.000 0.000 0.293 6 Y C 0.810 176.799 175.900 0.148 0.000 1.129 6 Y CA 0.745 58.919 58.100 0.123 0.000 1.226 6 Y CB -0.150 38.369 38.460 0.098 0.000 1.000 6 Y HN 0.522 nan 8.280 nan 0.000 0.549 7 S N -0.275 115.149 115.700 -0.461 0.000 2.607 7 S HA 0.559 5.029 4.470 0.000 0.000 0.273 7 S C -1.620 172.743 174.600 -0.394 0.000 1.148 7 S CA -0.567 57.451 58.200 -0.303 0.000 0.833 7 S CB 1.704 64.660 63.200 -0.407 0.000 1.130 7 S HN 0.562 nan 8.310 nan 0.000 0.470 8 E N 1.347 121.263 120.200 -0.475 0.000 2.430 8 E HA 0.586 4.936 4.350 0.000 0.000 0.279 8 E C -3.121 173.321 176.600 -0.264 0.000 1.003 8 E CA -2.191 53.964 56.400 -0.408 0.000 0.801 8 E CB 1.542 30.945 29.700 -0.496 0.000 1.313 8 E HN 0.378 nan 8.360 nan 0.000 0.459 9 P HA 0.166 nan 4.420 nan 0.000 0.275 9 P C -0.501 176.761 177.300 -0.063 0.000 1.228 9 P CA -0.417 62.628 63.100 -0.093 0.000 0.786 9 P CB 0.589 32.235 31.700 -0.090 0.000 0.927 10 C N 3.549 122.843 119.300 -0.011 0.000 2.409 10 C HA 0.443 4.903 4.460 0.000 0.000 0.297 10 C C 0.052 175.051 174.990 0.015 0.000 1.083 10 C CA -0.403 58.630 59.018 0.025 0.000 1.515 10 C CB -1.102 26.689 27.740 0.086 0.000 1.869 10 C HN 0.423 nan 8.230 nan 0.000 0.413 11 L N 3.596 124.814 121.223 -0.007 0.000 2.344 11 L HA 0.713 5.053 4.340 0.000 0.000 0.272 11 L C 0.210 177.071 176.870 -0.016 0.000 1.035 11 L CA 0.561 55.388 54.840 -0.022 0.000 0.807 11 L CB 1.156 43.192 42.059 -0.039 0.000 1.237 11 L HN 0.691 nan 8.230 nan 0.000 0.442 12 D N -0.282 120.100 120.400 -0.030 0.000 2.732 12 D HA 0.454 5.094 4.640 0.000 0.000 0.292 12 D C 0.696 176.970 176.300 -0.043 0.000 1.135 12 D CA -0.076 53.904 54.000 -0.033 0.000 1.071 12 D CB 0.571 41.346 40.800 -0.042 0.000 1.457 12 D HN 0.280 nan 8.370 nan 0.000 0.547 13 K N 0.048 120.422 120.400 -0.043 0.000 2.059 13 K HA -0.220 4.100 4.320 0.000 0.000 0.212 13 K C 1.609 178.179 176.600 -0.051 0.000 1.050 13 K CA 2.400 58.661 56.287 -0.043 0.000 0.927 13 K CB -1.469 31.006 32.500 -0.041 0.000 0.714 13 K HN 0.626 nan 8.250 nan 0.000 0.447 14 E N 1.329 121.492 120.200 -0.061 0.000 2.033 14 E HA -0.209 4.141 4.350 0.000 0.000 0.199 14 E C 1.909 178.467 176.600 -0.071 0.000 1.011 14 E CA 1.518 57.878 56.400 -0.067 0.000 0.815 14 E CB -0.635 29.018 29.700 -0.079 0.000 0.755 14 E HN 0.687 nan 8.360 nan 0.000 0.451 15 D N 1.141 121.496 120.400 -0.075 0.000 2.133 15 D HA -0.173 4.468 4.640 0.000 0.000 0.192 15 D C 1.949 178.204 176.300 -0.074 0.000 1.001 15 D CA 1.435 55.385 54.000 -0.083 0.000 0.844 15 D CB -0.214 40.540 40.800 -0.078 0.000 0.944 15 D HN 0.251 nan 8.370 nan 0.000 0.447 16 K N 0.753 121.117 120.400 -0.059 0.000 2.001 16 K HA -0.112 4.208 4.320 0.000 0.000 0.208 16 K C 2.131 178.702 176.600 -0.049 0.000 1.048 16 K CA 0.781 57.037 56.287 -0.051 0.000 0.932 16 K CB -0.094 32.381 32.500 -0.041 0.000 0.715 16 K HN 0.022 nan 8.250 nan 0.000 0.437 17 K N 1.361 121.732 120.400 -0.048 0.000 2.059 17 K HA -0.229 4.091 4.320 0.000 0.000 0.212 17 K C 2.157 178.727 176.600 -0.050 0.000 1.050 17 K CA 1.742 58.002 56.287 -0.045 0.000 0.927 17 K CB -0.233 32.240 32.500 -0.045 0.000 0.714 17 K HN 0.162 nan 8.250 nan 0.000 0.447 18 A N 0.779 123.562 122.820 -0.062 0.000 1.908 18 A HA -0.110 4.210 4.320 0.000 0.000 0.218 18 A C 2.305 179.848 177.584 -0.069 0.000 1.181 18 A CA 1.770 53.765 52.037 -0.071 0.000 0.627 18 A CB -0.586 18.358 19.000 -0.094 0.000 0.818 18 A HN 0.215 nan 8.150 nan 0.000 0.445 19 V N 0.144 120.018 119.914 -0.068 0.000 2.427 19 V HA -0.211 3.909 4.120 0.000 0.000 0.248 19 V C 2.517 178.585 176.094 -0.044 0.000 1.051 19 V CA 1.498 63.762 62.300 -0.060 0.000 1.048 19 V CB -0.649 31.138 31.823 -0.059 0.000 0.666 19 V HN 0.539 nan 8.190 nan 0.000 0.456 20 L N 0.617 121.816 121.223 -0.040 0.000 1.971 20 L HA -0.256 4.084 4.340 0.000 0.000 0.215 20 L C 2.838 179.691 176.870 -0.028 0.000 1.072 20 L CA 2.745 57.566 54.840 -0.031 0.000 0.758 20 L CB -0.926 41.115 42.059 -0.029 0.000 0.889 20 L HN 0.607 nan 8.230 nan 0.000 0.433 21 E N -0.587 119.594 120.200 -0.031 0.000 2.209 21 E HA -0.183 4.167 4.350 0.000 0.000 0.196 21 E C 1.984 178.569 176.600 -0.024 0.000 0.993 21 E CA 1.378 57.762 56.400 -0.027 0.000 0.819 21 E CB -0.461 29.222 29.700 -0.029 0.000 0.745 21 E HN 0.330 nan 8.360 nan 0.000 0.477 22 V N 1.713 121.610 119.914 -0.029 0.000 2.427 22 V HA -0.207 3.913 4.120 0.000 0.000 0.248 22 V C 2.375 178.458 176.094 -0.017 0.000 1.051 22 V CA 1.379 63.665 62.300 -0.025 0.000 1.048 22 V CB -0.490 31.313 31.823 -0.032 0.000 0.666 22 V HN 0.299 nan 8.190 nan 0.000 0.456 23 L N 0.570 121.782 121.223 -0.018 0.000 2.265 23 L HA -0.108 4.232 4.340 0.000 0.000 0.215 23 L C 1.967 178.831 176.870 -0.010 0.000 1.117 23 L CA 0.981 55.814 54.840 -0.013 0.000 0.782 23 L CB -0.625 41.426 42.059 -0.014 0.000 0.914 23 L HN 0.415 nan 8.230 nan 0.000 0.441 24 N N -0.827 117.867 118.700 -0.012 0.000 2.412 24 N HA -0.027 4.713 4.740 0.000 0.000 0.184 24 N C 0.808 176.314 175.510 -0.007 0.000 1.101 24 N CA 0.216 53.261 53.050 -0.009 0.000 0.881 24 N CB 0.241 38.721 38.487 -0.011 0.000 0.969 24 N HN 0.122 nan 8.380 nan 0.000 0.459 25 S N 0.285 115.981 115.700 -0.007 0.000 2.646 25 S HA 0.226 4.696 4.470 0.000 0.000 0.276 25 S C 1.050 175.650 174.600 0.001 0.000 1.222 25 S CA -0.530 57.668 58.200 -0.004 0.000 1.014 25 S CB 1.113 64.310 63.200 -0.005 0.000 0.991 25 S HN -0.119 nan 8.310 nan 0.000 0.533 26 K N 1.450 121.852 120.400 0.004 0.000 2.459 26 K HA 0.136 4.456 4.320 0.000 0.000 0.193 26 K C 0.069 176.677 176.600 0.014 0.000 1.030 26 K CA 0.329 56.622 56.287 0.009 0.000 1.026 26 K CB -0.111 32.395 32.500 0.010 0.000 0.809 26 K HN 0.469 nan 8.250 nan 0.000 0.504 27 Q N 1.077 120.884 119.800 0.011 0.000 2.560 27 Q HA 0.253 4.593 4.340 0.000 0.000 0.238 27 Q C 0.463 176.471 176.000 0.013 0.000 1.079 27 Q CA 0.020 55.832 55.803 0.015 0.000 0.866 27 Q CB 0.517 29.263 28.738 0.013 0.000 1.153 27 Q HN 0.070 nan 8.270 nan 0.000 0.530 28 L N 0.558 121.790 121.223 0.016 0.000 2.477 28 L HA 0.262 4.603 4.340 0.000 0.000 0.220 28 L C 0.689 177.571 176.870 0.020 0.000 1.106 28 L CA 0.503 55.352 54.840 0.014 0.000 0.851 28 L CB 0.601 42.669 42.059 0.015 0.000 0.994 28 L HN 0.458 nan 8.230 nan 0.000 0.462 29 T N -1.675 112.895 114.554 0.026 0.000 2.821 29 T HA 0.245 4.595 4.350 0.000 0.000 0.306 29 T C -1.423 173.298 174.700 0.035 0.000 1.313 29 T CA -0.458 61.662 62.100 0.033 0.000 1.012 29 T CB 1.364 70.255 68.868 0.040 0.000 1.298 29 T HN 0.230 nan 8.240 nan 0.000 0.502 30 Q N 0.261 120.083 119.800 0.037 0.000 2.447 30 Q HA -0.127 4.213 4.340 0.000 0.000 0.348 30 Q C 0.153 176.175 176.000 0.036 0.000 1.421 30 Q CA 0.755 56.580 55.803 0.036 0.000 0.978 30 Q CB -1.910 26.853 28.738 0.041 0.000 1.191 30 Q HN 0.916 nan 8.270 nan 0.000 0.371 31 G N -1.038 107.782 108.800 0.033 0.000 3.086 31 G HA2 0.607 4.567 3.960 0.000 0.000 0.282 31 G HA3 0.607 4.567 3.960 0.000 0.000 0.282 31 G C 0.362 175.279 174.900 0.028 0.000 1.343 31 G CA -0.156 44.961 45.100 0.028 0.000 0.895 31 G HN 0.131 nan 8.290 nan 0.000 0.557 32 K N -0.467 119.946 120.400 0.022 0.000 2.211 32 K HA 0.049 4.369 4.320 0.000 0.000 0.203 32 K C 2.229 178.847 176.600 0.030 0.000 1.050 32 K CA 1.684 57.984 56.287 0.023 0.000 0.945 32 K CB -0.452 32.056 32.500 0.013 0.000 0.732 32 K HN 0.488 nan 8.250 nan 0.000 0.451 33 R N 0.602 121.118 120.500 0.026 0.000 2.090 33 R HA -0.067 4.273 4.340 0.000 0.000 0.228 33 R C 2.843 179.186 176.300 0.072 0.000 1.110 33 R CA 1.528 57.644 56.100 0.027 0.000 0.973 33 R CB -0.122 30.174 30.300 -0.007 0.000 0.869 33 R HN 0.646 nan 8.270 nan 0.000 0.440 34 S N 1.139 116.888 115.700 0.082 0.000 2.383 34 S HA -0.079 4.391 4.470 0.000 0.000 0.227 34 S C 2.075 176.749 174.600 0.123 0.000 1.026 34 S CA 0.769 59.050 58.200 0.136 0.000 0.981 34 S CB -0.431 62.827 63.200 0.096 0.000 0.818 34 S HN 0.189 nan 8.310 nan 0.000 0.472 35 L N 0.688 121.959 121.223 0.081 0.000 2.046 35 L HA -0.034 4.306 4.340 0.000 0.000 0.208 35 L C 2.687 179.602 176.870 0.074 0.000 1.077 35 L CA 1.191 56.072 54.840 0.069 0.000 0.747 35 L CB -0.608 41.483 42.059 0.054 0.000 0.896 35 L HN 0.317 nan 8.230 nan 0.000 0.432 36 L N -1.462 119.810 121.223 0.081 0.000 2.046 36 L HA -0.247 4.093 4.340 0.000 0.000 0.208 36 L C 2.587 179.541 176.870 0.139 0.000 1.077 36 L CA 1.092 55.981 54.840 0.082 0.000 0.747 36 L CB -0.509 41.585 42.059 0.059 0.000 0.896 36 L HN 0.205 nan 8.230 nan 0.000 0.432 37 F N 1.279 121.209 119.950 -0.034 0.000 2.171 37 F HA -0.208 4.319 4.527 0.000 0.000 0.300 37 F C 2.355 178.139 175.800 -0.027 0.000 1.090 37 F CA 1.562 59.526 58.000 -0.060 0.000 1.293 37 F CB -0.349 38.598 39.000 -0.089 0.000 1.013 37 F HN 0.114 nan 8.300 nan 0.000 0.486 38 E N -0.150 120.033 120.200 -0.030 0.000 2.072 38 E HA -0.214 4.136 4.350 0.000 0.000 0.191 38 E C 2.148 178.719 176.600 -0.048 0.000 0.985 38 E CA 1.475 57.818 56.400 -0.096 0.000 0.801 38 E CB -0.227 29.476 29.700 0.005 0.000 0.750 38 E HN 0.525 nan 8.360 nan 0.000 0.452 39 E N 0.378 120.580 120.200 0.002 0.000 2.077 39 E HA -0.172 4.178 4.350 0.000 0.000 0.193 39 E C 2.053 178.659 176.600 0.009 0.000 0.989 39 E CA 0.845 57.247 56.400 0.003 0.000 0.800 39 E CB -0.079 29.631 29.700 0.016 0.000 0.746 39 E HN 0.215 nan 8.360 nan 0.000 0.452 40 A N 0.924 123.763 122.820 0.032 0.000 1.972 40 A HA -0.162 4.158 4.320 0.000 0.000 0.219 40 A C 2.134 179.744 177.584 0.044 0.000 1.169 40 A CA 0.974 53.044 52.037 0.056 0.000 0.635 40 A CB -0.537 18.523 19.000 0.101 0.000 0.810 40 A HN 0.149 nan 8.150 nan 0.000 0.446 41 L N -0.989 120.204 121.223 -0.050 0.000 2.017 41 L HA -0.250 4.090 4.340 0.000 0.000 0.208 41 L C 2.736 179.627 176.870 0.034 0.000 1.073 41 L CA 1.338 56.142 54.840 -0.059 0.000 0.745 41 L CB -0.640 41.298 42.059 -0.202 0.000 0.894 41 L HN 0.489 nan 8.230 nan 0.000 0.432 42 C N -0.040 119.260 119.300 0.001 0.000 2.413 42 C HA -0.181 4.279 4.460 0.000 0.000 0.276 42 C C 2.642 177.636 174.990 0.006 0.000 1.248 42 C CA 0.972 59.985 59.018 -0.008 0.000 1.742 42 C CB -0.797 26.914 27.740 -0.048 0.000 2.017 42 C HN 0.517 nan 8.230 nan 0.000 0.481 43 E N -0.782 119.438 120.200 0.033 0.000 2.112 43 E HA -0.130 4.220 4.350 0.000 0.000 0.190 43 E C 1.829 178.467 176.600 0.062 0.000 0.979 43 E CA 0.818 57.238 56.400 0.033 0.000 0.814 43 E CB -0.258 29.468 29.700 0.042 0.000 0.762 43 E HN 0.710 nan 8.360 nan 0.000 0.460 44 F N 1.327 121.256 119.950 -0.035 0.000 2.102 44 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 44 F C 1.785 177.562 175.800 -0.038 0.000 1.105 44 F CA 1.356 59.337 58.000 -0.032 0.000 1.239 44 F CB 0.080 39.056 39.000 -0.041 0.000 0.991 44 F HN -0.096 nan 8.300 nan 0.000 0.474 45 L N -0.676 120.562 121.223 0.025 0.000 2.509 45 L HA 0.240 4.580 4.340 0.000 0.000 0.222 45 L C 1.751 178.563 176.870 -0.096 0.000 1.123 45 L CA 0.589 55.394 54.840 -0.059 0.000 0.856 45 L CB -0.898 41.191 42.059 0.049 0.000 0.985 45 L HN 0.365 nan 8.230 nan 0.000 0.456 46 G N 1.248 110.002 108.800 -0.077 0.000 2.179 46 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 46 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 46 G C 0.300 175.151 174.900 -0.082 0.000 1.010 46 G CA 0.433 45.484 45.100 -0.081 0.000 0.736 46 G HN 0.291 nan 8.290 nan 0.000 0.513 47 V N -3.706 116.167 119.914 -0.068 0.000 3.211 47 V HA 0.791 4.912 4.120 0.000 0.000 0.319 47 V C 1.358 177.385 176.094 -0.113 0.000 1.096 47 V CA 0.051 62.308 62.300 -0.073 0.000 1.029 47 V CB 1.717 33.522 31.823 -0.030 0.000 1.137 47 V HN 0.082 nan 8.190 nan 0.000 0.453 48 K N -1.191 119.113 120.400 -0.160 0.000 2.352 48 K HA 0.246 4.566 4.320 0.000 0.000 0.194 48 K C -0.058 176.124 176.600 -0.698 0.000 1.038 48 K CA 0.172 56.237 56.287 -0.369 0.000 1.023 48 K CB 0.152 32.445 32.500 -0.344 0.000 0.840 48 K HN 0.888 nan 8.250 nan 0.000 0.519 49 H N -1.439 117.559 119.070 -0.121 0.000 2.996 49 H HA 0.489 5.045 4.556 0.000 0.000 0.368 49 H C -1.527 173.770 175.328 -0.050 0.000 1.185 49 H CA -0.807 55.100 56.048 -0.235 0.000 1.160 49 H CB 2.145 31.645 29.762 -0.437 0.000 1.820 49 H HN 0.058 nan 8.280 nan 0.000 0.547 50 A N 2.837 125.740 122.820 0.139 0.000 2.488 50 A HA 0.631 4.951 4.320 0.000 0.000 0.298 50 A C -1.457 176.273 177.584 0.243 0.000 1.044 50 A CA -0.567 51.577 52.037 0.178 0.000 0.693 50 A CB 1.352 20.387 19.000 0.057 0.000 1.272 50 A HN 0.471 nan 8.150 nan 0.000 0.402 51 L N 2.704 124.064 121.223 0.228 0.000 2.385 51 L HA 0.660 5.000 4.340 0.000 0.000 0.273 51 L C -0.330 176.558 176.870 0.031 0.000 0.990 51 L CA -1.154 53.735 54.840 0.083 0.000 0.821 51 L CB 2.140 44.225 42.059 0.043 0.000 1.279 51 L HN 0.678 nan 8.230 nan 0.000 0.412 52 V N -0.467 119.378 119.914 -0.116 0.000 2.532 52 V HA 0.631 4.751 4.120 0.000 0.000 0.295 52 V C -0.623 175.367 176.094 -0.174 0.000 1.041 52 V CA -0.466 61.860 62.300 0.043 0.000 0.926 52 V CB 1.413 33.327 31.823 0.151 0.000 0.992 52 V HN 0.478 nan 8.190 nan 0.000 0.457 53 F N 2.057 122.130 119.950 0.204 0.000 2.631 53 F HA 0.466 4.993 4.527 -0.000 0.000 0.328 53 F C 1.390 177.291 175.800 0.169 0.000 1.067 53 F CA -0.593 57.510 58.000 0.172 0.000 0.969 53 F CB 1.854 40.918 39.000 0.107 0.000 1.332 53 F HN 0.639 nan 8.300 nan 0.000 0.490 54 N N -0.216 118.690 118.700 0.343 0.000 2.289 54 N HA -0.053 4.687 4.740 0.000 0.000 0.184 54 N C -0.160 175.457 175.510 0.179 0.000 1.016 54 N CA 1.055 54.241 53.050 0.227 0.000 0.872 54 N CB 0.063 38.668 38.487 0.198 0.000 0.973 54 N HN 0.491 nan 8.380 nan 0.000 0.433 55 S N -3.452 112.332 115.700 0.140 0.000 2.588 55 S HA 0.688 5.158 4.470 0.000 0.000 0.269 55 S C 0.209 174.795 174.600 -0.024 0.000 1.157 55 S CA -0.571 57.665 58.200 0.060 0.000 0.824 55 S CB 1.124 64.327 63.200 0.005 0.000 1.126 55 S HN 0.138 nan 8.310 nan 0.000 0.464 56 A N 0.750 123.530 122.820 -0.067 0.000 2.067 56 A HA 0.170 4.490 4.320 0.000 0.000 0.217 56 A C 1.789 179.239 177.584 -0.223 0.000 1.156 56 A CA 1.643 53.586 52.037 -0.158 0.000 0.683 56 A CB -1.329 17.581 19.000 -0.151 0.000 0.808 56 A HN 0.874 nan 8.150 nan 0.000 0.455 57 T N -0.247 114.202 114.554 -0.174 0.000 2.904 57 T HA -0.057 4.293 4.350 0.000 0.000 0.267 57 T C 2.143 176.637 174.700 -0.344 0.000 1.059 57 T CA 1.529 63.510 62.100 -0.200 0.000 1.137 57 T CB -0.121 68.686 68.868 -0.103 0.000 0.879 57 T HN 0.448 nan 8.240 nan 0.000 0.467 58 S N 1.371 116.806 115.700 -0.442 0.000 2.387 58 S HA 0.084 4.554 4.470 0.000 0.000 0.226 58 S C 2.605 176.764 174.600 -0.736 0.000 1.026 58 S CA 0.751 58.509 58.200 -0.736 0.000 0.972 58 S CB -0.445 62.207 63.200 -0.913 0.000 0.814 58 S HN 0.578 nan 8.310 nan 0.000 0.477 59 A N 1.686 124.023 122.820 -0.805 0.000 1.883 59 A HA -0.061 4.259 4.320 0.000 0.000 0.217 59 A C 2.113 179.263 177.584 -0.722 0.000 1.186 59 A CA 1.265 52.643 52.037 -1.097 0.000 0.624 59 A CB -0.810 17.800 19.000 -0.651 0.000 0.822 59 A HN 0.439 nan 8.150 nan 0.000 0.444 60 L N -1.220 119.645 121.223 -0.596 0.000 2.017 60 L HA -0.186 4.155 4.340 0.000 0.000 0.208 60 L C 2.576 178.978 176.870 -0.780 0.000 1.073 60 L CA 1.356 55.745 54.840 -0.752 0.000 0.745 60 L CB -0.566 41.104 42.059 -0.647 0.000 0.894 60 L HN 0.492 nan 8.230 nan 0.000 0.432 61 L N -0.441 120.508 121.223 -0.456 0.000 2.013 61 L HA -0.239 4.101 4.340 0.000 0.000 0.212 61 L C 2.475 179.236 176.870 -0.183 0.000 1.073 61 L CA 2.302 57.023 54.840 -0.199 0.000 0.753 61 L CB -0.872 41.132 42.059 -0.091 0.000 0.890 61 L HN 0.204 nan 8.230 nan 0.000 0.432 62 T N -0.148 114.267 114.554 -0.231 0.000 2.720 62 T HA -0.210 4.140 4.350 0.000 0.000 0.268 62 T C 1.786 176.319 174.700 -0.278 0.000 1.037 62 T CA 1.734 63.670 62.100 -0.272 0.000 1.144 62 T CB -0.476 68.346 68.868 -0.078 0.000 0.864 62 T HN 0.300 nan 8.240 nan 0.000 0.444 63 L N 0.217 121.275 121.223 -0.276 0.000 2.005 63 L HA 0.020 4.360 4.340 0.000 0.000 0.207 63 L C 2.138 179.074 176.870 0.111 0.000 1.072 63 L CA 1.575 56.332 54.840 -0.139 0.000 0.744 63 L CB -0.952 40.945 42.059 -0.270 0.000 0.895 63 L HN 0.403 nan 8.230 nan 0.000 0.433 64 Y N -0.842 119.450 120.300 -0.012 0.000 2.165 64 Y HA -0.252 4.297 4.550 -0.000 0.000 0.286 64 Y C 2.580 178.683 175.900 0.340 0.000 1.155 64 Y CA 0.521 58.707 58.100 0.144 0.000 1.164 64 Y CB -0.192 38.309 38.460 0.069 0.000 0.978 64 Y HN 0.130 nan 8.280 nan 0.000 0.513 65 R N 0.297 120.935 120.500 0.230 0.000 2.189 65 R HA -0.081 4.259 4.340 0.000 0.000 0.218 65 R C 0.634 176.919 176.300 -0.025 0.000 1.074 65 R CA 1.030 57.163 56.100 0.055 0.000 0.991 65 R CB -0.455 29.683 30.300 -0.271 0.000 0.883 65 R HN 0.493 nan 8.270 nan 0.000 0.457 66 N N -0.869 117.826 118.700 -0.008 0.000 2.193 66 N HA 0.013 4.753 4.740 0.000 0.000 0.210 66 N C 0.959 176.483 175.510 0.023 0.000 1.215 66 N CA -0.171 52.849 53.050 -0.050 0.000 0.901 66 N CB 0.222 38.635 38.487 -0.122 0.000 1.060 66 N HN 0.140 nan 8.380 nan 0.000 0.508 67 F N -0.185 119.769 119.950 0.007 0.000 2.451 67 F HA 0.251 4.779 4.527 0.001 0.000 0.299 67 F C 0.693 176.513 175.800 0.033 0.000 1.101 67 F CA 0.136 58.145 58.000 0.014 0.000 1.436 67 F CB -0.053 38.951 39.000 0.006 0.000 1.074 67 F HN -0.127 nan 8.300 nan 0.000 0.553 68 S N -0.912 114.335 115.700 -0.756 0.000 2.611 68 S HA 0.294 4.764 4.470 0.000 0.000 0.268 68 S C -1.291 173.102 174.600 -0.345 0.000 1.156 68 S CA -1.023 56.841 58.200 -0.560 0.000 0.817 68 S CB 1.034 63.764 63.200 -0.783 0.000 1.122 68 S HN 0.313 nan 8.310 nan 0.000 0.466 69 E N 0.689 120.781 120.200 -0.179 0.000 2.374 69 E HA 0.316 4.666 4.350 0.000 0.000 0.260 69 E C -0.962 175.615 176.600 -0.038 0.000 1.101 69 E CA -0.348 56.013 56.400 -0.065 0.000 0.907 69 E CB 0.619 30.301 29.700 -0.030 0.000 1.014 69 E HN 0.467 nan 8.360 nan 0.000 0.427 70 F N 1.338 121.224 119.950 -0.107 0.000 2.427 70 F HA 0.190 4.716 4.527 -0.002 0.000 0.352 70 F C -0.033 175.699 175.800 -0.113 0.000 1.100 70 F CA 0.017 57.928 58.000 -0.148 0.000 1.191 70 F CB 1.084 39.951 39.000 -0.221 0.000 1.128 70 F HN 0.165 nan 8.300 nan 0.000 0.533 71 S N 4.591 119.762 115.700 -0.881 0.000 2.561 71 S HA 0.602 5.072 4.470 0.000 0.000 0.303 71 S C 0.524 174.601 174.600 -0.871 0.000 1.110 71 S CA -0.206 57.654 58.200 -0.567 0.000 1.034 71 S CB 1.395 64.409 63.200 -0.311 0.000 1.010 71 S HN 0.993 nan 8.310 nan 0.000 0.482 72 A N 3.441 126.039 122.820 -0.369 0.000 2.125 72 A HA -0.027 4.293 4.320 0.000 0.000 0.219 72 A C 1.371 178.857 177.584 -0.164 0.000 1.156 72 A CA 1.560 53.508 52.037 -0.149 0.000 0.671 72 A CB -0.339 18.707 19.000 0.077 0.000 0.794 72 A HN 0.849 nan 8.150 nan 0.000 0.459 73 D N -0.918 119.369 120.400 -0.187 0.000 2.327 73 D HA 0.045 4.685 4.640 0.000 0.000 0.205 73 D C 0.648 176.874 176.300 -0.123 0.000 0.989 73 D CA 0.502 54.433 54.000 -0.114 0.000 0.873 73 D CB 0.079 40.830 40.800 -0.082 0.000 0.955 73 D HN 0.367 nan 8.370 nan 0.000 0.515 74 R N 1.076 121.456 120.500 -0.199 0.000 3.057 74 R HA 0.223 4.563 4.340 0.000 0.000 0.291 74 R C 0.283 176.497 176.300 -0.143 0.000 1.394 74 R CA -0.096 55.925 56.100 -0.133 0.000 1.630 74 R CB -0.176 30.065 30.300 -0.098 0.000 1.268 74 R HN 0.154 nan 8.270 nan 0.000 0.621 75 N N -1.305 117.340 118.700 -0.091 0.000 2.184 75 N HA 0.028 4.768 4.740 0.000 0.000 0.206 75 N C -0.354 175.276 175.510 0.201 0.000 1.151 75 N CA -0.446 52.606 53.050 0.004 0.000 0.878 75 N CB 0.742 39.239 38.487 0.016 0.000 1.014 75 N HN 0.159 nan 8.380 nan 0.000 0.512 76 E N 0.963 121.227 120.200 0.106 0.000 2.175 76 E HA 0.425 4.775 4.350 0.000 0.000 0.278 76 E C -0.887 175.704 176.600 -0.015 0.000 0.969 76 E CA -0.561 55.858 56.400 0.032 0.000 0.796 76 E CB 1.962 31.637 29.700 -0.042 0.000 1.104 76 E HN 0.221 nan 8.360 nan 0.000 0.395 77 I N 4.256 124.759 120.570 -0.110 0.000 2.466 77 I HA 0.322 4.492 4.170 0.000 0.000 0.289 77 I C -0.442 175.509 176.117 -0.276 0.000 1.026 77 I CA -0.773 60.389 61.300 -0.230 0.000 1.078 77 I CB 1.553 39.319 38.000 -0.390 0.000 1.249 77 I HN 0.367 nan 8.210 nan 0.000 0.429 78 I N 5.057 125.482 120.570 -0.242 0.000 2.474 78 I HA 0.339 4.509 4.170 0.000 0.000 0.287 78 I C 0.451 176.427 176.117 -0.235 0.000 1.048 78 I CA 0.422 61.577 61.300 -0.242 0.000 1.383 78 I CB 1.392 39.281 38.000 -0.185 0.000 1.412 78 I HN 0.578 nan 8.210 nan 0.000 0.531 79 T N 2.960 117.368 114.554 -0.244 0.000 2.731 79 T HA 0.312 4.662 4.350 0.000 0.000 0.300 79 T C -0.760 173.921 174.700 -0.031 0.000 1.283 79 T CA -0.474 61.535 62.100 -0.151 0.000 1.005 79 T CB 1.896 70.661 68.868 -0.172 0.000 1.420 79 T HN 0.650 nan 8.240 nan 0.000 0.503 80 T N 1.726 116.299 114.554 0.031 0.000 2.909 80 T HA 0.560 4.910 4.350 0.000 0.000 0.286 80 T C -1.655 173.158 174.700 0.187 0.000 1.002 80 T CA -1.893 60.255 62.100 0.080 0.000 1.074 80 T CB 1.277 70.131 68.868 -0.023 0.000 0.984 80 T HN 0.439 nan 8.240 nan 0.000 0.495 81 P HA 0.159 nan 4.420 nan 0.000 0.231 81 P C 0.282 177.433 177.300 -0.248 0.000 1.168 81 P CA 0.218 63.192 63.100 -0.209 0.000 0.779 81 P CB 0.153 31.675 31.700 -0.295 0.000 0.844 82 I N 0.575 121.059 120.570 -0.143 0.000 2.276 82 I HA 0.334 4.504 4.170 0.000 0.000 0.290 82 I C 0.587 176.707 176.117 0.005 0.000 1.109 82 I CA -0.023 61.234 61.300 -0.072 0.000 1.229 82 I CB -0.510 37.374 38.000 -0.194 0.000 1.452 82 I HN -0.052 nan 8.210 nan 0.000 0.497 83 S N 5.709 121.314 115.700 -0.159 0.000 2.643 83 S HA 0.413 4.883 4.470 0.000 0.000 0.266 83 S C -1.183 172.862 174.600 -0.925 0.000 1.130 83 S CA -0.614 57.281 58.200 -0.508 0.000 0.817 83 S CB 0.819 63.889 63.200 -0.216 0.000 1.107 83 S HN 0.191 nan 8.310 nan 0.000 0.471 84 F N 2.466 121.748 119.950 -1.113 0.000 2.529 84 F HA 0.322 4.849 4.527 0.000 0.000 0.365 84 F C 1.534 177.196 175.800 -0.231 0.000 1.102 84 F CA 0.414 58.071 58.000 -0.572 0.000 1.271 84 F CB 1.097 39.971 39.000 -0.210 0.000 1.120 84 F HN 0.401 nan 8.300 nan 0.000 0.579 85 V N 6.708 126.156 119.914 -0.777 0.000 2.660 85 V HA -0.290 3.830 4.120 0.000 0.000 0.257 85 V C 2.007 177.881 176.094 -0.366 0.000 1.088 85 V CA 2.324 64.318 62.300 -0.511 0.000 1.106 85 V CB -0.964 30.495 31.823 -0.608 0.000 0.686 85 V HN 0.979 nan 8.190 nan 0.000 0.481 86 A N -0.698 121.854 122.820 -0.447 0.000 1.940 86 A HA -0.229 4.091 4.320 0.000 0.000 0.219 86 A C 2.319 179.899 177.584 -0.007 0.000 1.176 86 A CA 2.548 54.511 52.037 -0.122 0.000 0.631 86 A CB -1.137 17.910 19.000 0.078 0.000 0.814 86 A HN 0.563 nan 8.150 nan 0.000 0.446 87 T N 0.011 114.565 114.554 0.000 0.000 2.737 87 T HA -0.070 4.280 4.350 0.000 0.000 0.269 87 T C 2.000 176.794 174.700 0.157 0.000 1.040 87 T CA 1.802 63.944 62.100 0.070 0.000 1.142 87 T CB -0.269 68.609 68.868 0.017 0.000 0.861 87 T HN 0.631 nan 8.240 nan 0.000 0.456 88 A N 1.154 124.040 122.820 0.109 0.000 1.973 88 A HA 0.144 4.464 4.320 0.000 0.000 0.210 88 A C 2.083 179.821 177.584 0.257 0.000 1.200 88 A CA 0.615 52.759 52.037 0.179 0.000 0.707 88 A CB -0.458 18.673 19.000 0.219 0.000 0.862 88 A HN 0.499 nan 8.150 nan 0.000 0.461 89 N N -0.244 118.584 118.700 0.214 0.000 2.137 89 N HA -0.182 4.558 4.740 0.000 0.000 0.190 89 N C 1.561 177.160 175.510 0.148 0.000 1.017 89 N CA 1.612 54.760 53.050 0.164 0.000 0.859 89 N CB -0.193 38.326 38.487 0.053 0.000 1.002 89 N HN 0.284 nan 8.380 nan 0.000 0.428 90 M N 0.498 120.210 119.600 0.185 0.000 2.319 90 M HA -0.009 4.471 4.480 0.000 0.000 0.265 90 M C 1.915 178.452 176.300 0.395 0.000 1.068 90 M CA 0.884 56.338 55.300 0.256 0.000 1.118 90 M CB -0.894 31.814 32.600 0.180 0.000 1.395 90 M HN 0.209 nan 8.290 nan 0.000 0.435 91 L N -0.517 120.863 121.223 0.262 0.000 2.017 91 L HA -0.219 4.121 4.340 0.000 0.000 0.208 91 L C 2.393 179.363 176.870 0.167 0.000 1.073 91 L CA 1.026 55.884 54.840 0.029 0.000 0.745 91 L CB -0.684 41.281 42.059 -0.156 0.000 0.894 91 L HN 0.234 nan 8.230 nan 0.000 0.432 92 L N -0.625 120.691 121.223 0.155 0.000 1.989 92 L HA -0.219 4.121 4.340 0.000 0.000 0.211 92 L C 2.671 179.584 176.870 0.072 0.000 1.071 92 L CA 1.149 56.057 54.840 0.114 0.000 0.749 92 L CB -0.578 41.527 42.059 0.077 0.000 0.890 92 L HN 0.256 nan 8.230 nan 0.000 0.431 93 E N -0.078 120.176 120.200 0.090 0.000 2.331 93 E HA -0.141 4.209 4.350 0.000 0.000 0.199 93 E C 1.782 178.427 176.600 0.074 0.000 1.008 93 E CA 1.070 57.514 56.400 0.073 0.000 0.843 93 E CB -0.077 29.679 29.700 0.094 0.000 0.761 93 E HN 0.427 nan 8.360 nan 0.000 0.507 94 S N -1.113 114.663 115.700 0.127 0.000 2.582 94 S HA 0.323 4.793 4.470 0.000 0.000 0.234 94 S C 1.302 175.800 174.600 -0.170 0.000 0.961 94 S CA 0.313 58.584 58.200 0.117 0.000 0.953 94 S CB 1.019 64.469 63.200 0.417 0.000 0.800 94 S HN 0.369 nan 8.310 nan 0.000 0.471 95 G N 0.845 109.505 108.800 -0.234 0.000 2.205 95 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 95 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 95 G C -0.056 174.741 174.900 -0.172 0.000 0.980 95 G CA -0.111 44.688 45.100 -0.502 0.000 0.632 95 G HN 0.545 nan 8.290 nan 0.000 0.533 96 Y N 1.447 121.832 120.300 0.141 0.000 2.301 96 Y HA 0.505 5.056 4.550 0.001 0.000 0.328 96 Y C 1.171 177.113 175.900 0.069 0.000 1.242 96 Y CA 0.488 58.686 58.100 0.164 0.000 1.323 96 Y CB 1.078 39.568 38.460 0.049 0.000 1.266 96 Y HN 0.044 nan 8.280 nan 0.000 0.527 97 T N 5.273 119.944 114.554 0.195 0.000 2.743 97 T HA 0.253 4.603 4.350 0.000 0.000 0.292 97 T C -2.690 171.911 174.700 -0.165 0.000 0.972 97 T CA -1.764 60.359 62.100 0.039 0.000 0.967 97 T CB 0.754 69.640 68.868 0.030 0.000 0.926 97 T HN 0.291 nan 8.240 nan 0.000 0.459 98 P HA 0.221 nan 4.420 nan 0.000 0.271 98 P C -0.781 176.040 177.300 -0.798 0.000 1.220 98 P CA -0.325 62.428 63.100 -0.578 0.000 0.768 98 P CB 0.720 32.039 31.700 -0.635 0.000 0.848 99 V N 5.585 125.099 119.914 -0.667 0.000 2.334 99 V HA 0.271 4.391 4.120 0.000 0.000 0.281 99 V C 0.066 175.860 176.094 -0.499 0.000 1.016 99 V CA -0.443 61.554 62.300 -0.505 0.000 0.832 99 V CB 0.129 31.779 31.823 -0.288 0.000 0.999 99 V HN 0.351 nan 8.190 nan 0.000 0.439 100 F N 3.817 123.691 119.950 -0.127 0.000 2.421 100 F HA 0.626 5.154 4.527 0.000 0.000 0.358 100 F C 0.885 176.635 175.800 -0.084 0.000 1.115 100 F CA -0.143 57.807 58.000 -0.083 0.000 1.160 100 F CB 1.002 39.996 39.000 -0.010 0.000 1.123 100 F HN 0.550 nan 8.300 nan 0.000 0.508 101 A N 2.812 125.681 122.820 0.081 0.000 2.264 101 A HA 0.713 5.033 4.320 0.000 0.000 0.304 101 A C 0.490 178.089 177.584 0.024 0.000 1.100 101 A CA -0.205 51.838 52.037 0.010 0.000 0.839 101 A CB 0.268 19.242 19.000 -0.043 0.000 1.121 101 A HN 0.833 nan 8.150 nan 0.000 0.496 102 G N -0.739 108.055 108.800 -0.009 0.000 2.569 102 G HA2 0.492 4.452 3.960 0.000 0.000 0.249 102 G HA3 0.492 4.452 3.960 0.000 0.000 0.249 102 G C 0.090 174.961 174.900 -0.049 0.000 1.216 102 G CA 0.102 45.192 45.100 -0.017 0.000 0.845 102 G HN 1.214 nan 8.290 nan 0.000 0.568 103 I N -2.583 117.943 120.570 -0.074 0.000 3.237 103 I HA 0.785 4.955 4.170 0.000 0.000 0.308 103 I C -0.233 175.814 176.117 -0.117 0.000 1.093 103 I CA -1.429 59.789 61.300 -0.137 0.000 1.001 103 I CB 2.109 39.954 38.000 -0.258 0.000 1.245 103 I HN 0.350 nan 8.210 nan 0.000 0.485 104 K N 0.847 121.159 120.400 -0.148 0.000 2.303 104 K HA 0.427 4.747 4.320 0.000 0.000 0.233 104 K C 0.289 176.845 176.600 -0.074 0.000 1.046 104 K CA -0.849 55.388 56.287 -0.082 0.000 0.895 104 K CB 0.568 33.033 32.500 -0.057 0.000 1.220 104 K HN 0.450 nan 8.250 nan 0.000 0.470 105 N N 1.979 120.690 118.700 0.018 0.000 2.060 105 N HA -0.204 4.536 4.740 0.000 0.000 0.195 105 N C 0.925 176.522 175.510 0.145 0.000 1.028 105 N CA 2.004 55.118 53.050 0.106 0.000 0.861 105 N CB -0.401 38.141 38.487 0.093 0.000 1.029 105 N HN 0.642 nan 8.380 nan 0.000 0.428 106 D N -1.587 118.845 120.400 0.053 0.000 2.352 106 D HA 0.118 4.758 4.640 0.000 0.000 0.232 106 D C 1.235 177.493 176.300 -0.071 0.000 1.055 106 D CA 0.771 54.827 54.000 0.093 0.000 0.891 106 D CB -0.480 40.370 40.800 0.083 0.000 0.897 106 D HN 0.308 nan 8.370 nan 0.000 0.529 107 G N -0.310 108.164 108.800 -0.544 0.000 2.225 107 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 107 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 107 G C 0.251 174.739 174.900 -0.687 0.000 0.988 107 G CA -0.020 44.254 45.100 -1.376 0.000 0.625 107 G HN 0.437 nan 8.290 nan 0.000 0.527 108 N N 0.374 118.902 118.700 -0.286 0.000 2.482 108 N HA 0.405 5.145 4.740 0.000 0.000 0.260 108 N C 0.673 176.091 175.510 -0.153 0.000 1.236 108 N CA -0.426 52.544 53.050 -0.135 0.000 0.938 108 N CB 0.831 39.299 38.487 -0.032 0.000 1.128 108 N HN 0.436 nan 8.380 nan 0.000 0.448 109 I N 0.790 121.294 120.570 -0.109 0.000 2.775 109 I HA -0.165 4.005 4.170 0.000 0.000 0.290 109 I C 0.310 176.371 176.117 -0.092 0.000 1.203 109 I CA 0.266 61.506 61.300 -0.099 0.000 1.433 109 I CB 0.402 38.354 38.000 -0.080 0.000 1.354 109 I HN 0.400 nan 8.210 nan 0.000 0.579 110 D N 7.394 127.742 120.400 -0.086 0.000 2.374 110 D HA -0.029 4.611 4.640 0.000 0.000 0.240 110 D C 1.242 177.496 176.300 -0.077 0.000 1.229 110 D CA -0.211 53.746 54.000 -0.072 0.000 0.895 110 D CB 0.778 41.542 40.800 -0.060 0.000 1.046 110 D HN 0.563 nan 8.370 nan 0.000 0.498 111 E N 4.199 124.350 120.200 -0.082 0.000 2.265 111 E HA -0.180 4.170 4.350 0.000 0.000 0.196 111 E C 1.392 177.944 176.600 -0.079 0.000 0.996 111 E CA 0.721 57.062 56.400 -0.098 0.000 0.832 111 E CB -0.221 29.415 29.700 -0.108 0.000 0.756 111 E HN 0.570 nan 8.360 nan 0.000 0.491 112 L N 0.251 121.438 121.223 -0.060 0.000 2.418 112 L HA 0.117 4.457 4.340 0.000 0.000 0.218 112 L C 2.061 178.902 176.870 -0.048 0.000 1.125 112 L CA 0.719 55.530 54.840 -0.047 0.000 0.835 112 L CB -0.067 41.972 42.059 -0.034 0.000 0.953 112 L HN 0.123 nan 8.230 nan 0.000 0.454 113 A N -0.982 121.804 122.820 -0.055 0.000 2.500 113 A HA 0.316 4.636 4.320 0.000 0.000 0.267 113 A C 1.708 179.251 177.584 -0.069 0.000 1.290 113 A CA -0.178 51.827 52.037 -0.053 0.000 0.928 113 A CB 0.015 18.988 19.000 -0.045 0.000 1.066 113 A HN 0.270 nan 8.150 nan 0.000 0.516 114 L N -1.533 119.640 121.223 -0.084 0.000 2.200 114 L HA 0.027 4.367 4.340 0.000 0.000 0.200 114 L C 2.378 179.174 176.870 -0.125 0.000 1.072 114 L CA 1.167 55.942 54.840 -0.108 0.000 0.787 114 L CB -0.292 41.692 42.059 -0.125 0.000 0.957 114 L HN 0.551 nan 8.230 nan 0.000 0.459 115 E N 1.410 121.542 120.200 -0.113 0.000 2.118 115 E HA -0.262 4.088 4.350 0.000 0.000 0.195 115 E C 1.916 178.433 176.600 -0.139 0.000 0.992 115 E CA 1.552 57.868 56.400 -0.140 0.000 0.804 115 E CB 0.122 29.787 29.700 -0.059 0.000 0.741 115 E HN 0.444 nan 8.360 nan 0.000 0.458 116 K N -0.033 120.313 120.400 -0.091 0.000 2.515 116 K HA -0.091 4.229 4.320 0.000 0.000 0.196 116 K C 1.602 178.149 176.600 -0.087 0.000 1.038 116 K CA 0.879 57.121 56.287 -0.074 0.000 0.967 116 K CB -0.004 32.465 32.500 -0.052 0.000 0.780 116 K HN 0.216 nan 8.250 nan 0.000 0.483 117 L N 1.125 122.282 121.223 -0.111 0.000 2.607 117 L HA 0.271 4.611 4.340 0.000 0.000 0.228 117 L C 0.523 177.314 176.870 -0.133 0.000 1.123 117 L CA -0.291 54.482 54.840 -0.112 0.000 0.890 117 L CB 0.089 42.080 42.059 -0.113 0.000 1.103 117 L HN 0.133 nan 8.230 nan 0.000 0.468 118 I N 1.216 121.683 120.570 -0.172 0.000 2.395 118 I HA 0.120 4.290 4.170 0.000 0.000 0.289 118 I C -0.198 175.838 176.117 -0.135 0.000 1.023 118 I CA -0.250 60.930 61.300 -0.200 0.000 1.350 118 I CB 0.939 38.710 38.000 -0.382 0.000 1.409 118 I HN 0.247 nan 8.210 nan 0.000 0.507 119 N N 3.807 122.451 118.700 -0.094 0.000 3.102 119 N HA 0.173 4.913 4.740 0.000 0.000 0.299 119 N C 0.245 175.734 175.510 -0.034 0.000 1.482 119 N CA -0.856 52.163 53.050 -0.052 0.000 0.785 119 N CB 0.318 38.779 38.487 -0.044 0.000 1.680 119 N HN 0.497 nan 8.380 nan 0.000 0.594 120 E N -0.127 120.062 120.200 -0.018 0.000 2.516 120 E HA -0.082 4.268 4.350 0.000 0.000 0.199 120 E C 0.351 176.939 176.600 -0.020 0.000 1.069 120 E CA 0.658 57.052 56.400 -0.010 0.000 0.876 120 E CB -0.133 29.563 29.700 -0.006 0.000 0.843 120 E HN 0.602 nan 8.360 nan 0.000 0.530 121 R N 0.279 120.762 120.500 -0.027 0.000 2.254 121 R HA 0.114 4.454 4.340 0.000 0.000 0.195 121 R C 0.377 176.662 176.300 -0.025 0.000 0.957 121 R CA 0.372 56.454 56.100 -0.030 0.000 1.024 121 R CB 0.134 30.418 30.300 -0.026 0.000 0.952 121 R HN 0.012 nan 8.270 nan 0.000 0.484 122 T N 1.528 116.061 114.554 -0.035 0.000 2.853 122 T HA 0.013 4.363 4.350 0.000 0.000 0.298 122 T C 0.866 175.558 174.700 -0.013 0.000 0.978 122 T CA 0.476 62.550 62.100 -0.043 0.000 1.152 122 T CB 1.404 70.222 68.868 -0.083 0.000 0.914 122 T HN 0.033 nan 8.240 nan 0.000 0.539 123 K N 1.744 122.146 120.400 0.004 0.000 2.367 123 K HA 0.562 4.882 4.320 0.000 0.000 0.198 123 K C 0.300 176.928 176.600 0.048 0.000 1.132 123 K CA 0.305 56.629 56.287 0.062 0.000 0.941 123 K CB 0.673 33.271 32.500 0.164 0.000 1.052 123 K HN 0.715 nan 8.250 nan 0.000 0.507 124 A N -0.047 122.735 122.820 -0.063 0.000 2.602 124 A HA 0.674 4.994 4.320 0.000 0.000 0.290 124 A C -1.580 175.904 177.584 -0.166 0.000 1.114 124 A CA -0.753 51.202 52.037 -0.137 0.000 0.683 124 A CB 0.981 19.773 19.000 -0.348 0.000 1.281 124 A HN 0.080 nan 8.150 nan 0.000 0.416 125 I N 0.812 121.304 120.570 -0.130 0.000 2.466 125 I HA 0.426 4.596 4.170 0.000 0.000 0.289 125 I C -1.087 174.993 176.117 -0.061 0.000 1.026 125 I CA -0.870 60.360 61.300 -0.117 0.000 1.078 125 I CB 2.132 40.065 38.000 -0.111 0.000 1.249 125 I HN 0.289 nan 8.210 nan 0.000 0.429 126 V N 5.422 125.269 119.914 -0.110 0.000 2.293 126 V HA 0.249 4.369 4.120 0.000 0.000 0.275 126 V C 0.368 176.451 176.094 -0.019 0.000 1.021 126 V CA -0.443 61.820 62.300 -0.062 0.000 0.815 126 V CB 1.226 32.980 31.823 -0.114 0.000 1.025 126 V HN 0.863 nan 8.190 nan 0.000 0.448 127 S N 4.939 120.676 115.700 0.062 0.000 2.632 127 S HA 0.758 5.228 4.470 0.000 0.000 0.271 127 S C -0.549 174.053 174.600 0.003 0.000 1.260 127 S CA -0.618 57.606 58.200 0.041 0.000 1.010 127 S CB 1.977 65.243 63.200 0.110 0.000 0.965 127 S HN 0.346 nan 8.310 nan 0.000 0.534 128 V N 2.015 121.919 119.914 -0.016 0.000 2.588 128 V HA 0.342 4.462 4.120 0.000 0.000 0.304 128 V C -0.884 175.203 176.094 -0.012 0.000 1.042 128 V CA -0.882 61.390 62.300 -0.046 0.000 0.877 128 V CB 1.892 33.672 31.823 -0.071 0.000 0.996 128 V HN 0.947 nan 8.190 nan 0.000 0.425 129 D N 3.921 124.311 120.400 -0.018 0.000 2.435 129 D HA 0.103 4.743 4.640 0.000 0.000 0.230 129 D C -0.288 176.049 176.300 0.062 0.000 1.215 129 D CA 0.091 54.123 54.000 0.054 0.000 0.947 129 D CB 0.510 41.362 40.800 0.088 0.000 1.048 129 D HN 0.553 nan 8.370 nan 0.000 0.512 130 Y N 1.613 121.909 120.300 -0.006 0.000 2.544 130 Y HA 0.175 4.725 4.550 -0.000 0.000 0.330 130 Y C 1.302 177.343 175.900 0.236 0.000 1.136 130 Y CA 0.301 58.434 58.100 0.056 0.000 1.417 130 Y CB 0.587 39.070 38.460 0.038 0.000 1.229 130 Y HN 0.595 nan 8.280 nan 0.000 0.532 131 A N 3.663 126.393 122.820 -0.151 0.000 3.420 131 A HA -0.218 4.102 4.320 0.000 0.000 0.269 131 A C 1.737 179.443 177.584 0.204 0.000 1.122 131 A CA 1.563 53.593 52.037 -0.011 0.000 1.023 131 A CB -2.342 16.580 19.000 -0.130 0.000 1.099 131 A HN 2.410 nan 8.150 nan 0.000 0.860 132 G N -1.792 107.167 108.800 0.265 0.000 2.179 132 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 132 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 132 G C 0.038 175.068 174.900 0.218 0.000 0.990 132 G CA 1.183 46.437 45.100 0.256 0.000 0.646 132 G HN 1.625 nan 8.290 nan 0.000 0.517 133 K N 1.634 122.155 120.400 0.201 0.000 2.349 133 K HA 0.514 4.834 4.320 0.000 0.000 0.288 133 K C 0.775 177.474 176.600 0.165 0.000 1.058 133 K CA 0.309 56.705 56.287 0.182 0.000 0.953 133 K CB 0.537 33.145 32.500 0.180 0.000 0.997 133 K HN 0.184 nan 8.250 nan 0.000 0.477 134 S N 3.677 119.479 115.700 0.170 0.000 2.549 134 S HA 0.078 4.548 4.470 0.000 0.000 0.283 134 S C 0.436 175.082 174.600 0.077 0.000 1.320 134 S CA -0.729 57.552 58.200 0.135 0.000 1.058 134 S CB 0.204 63.510 63.200 0.177 0.000 0.882 134 S HN 0.459 nan 8.310 nan 0.000 0.498 135 V N 3.088 123.005 119.914 0.005 0.000 3.611 135 V HA 0.417 4.537 4.120 0.000 0.000 0.296 135 V C 0.584 176.592 176.094 -0.143 0.000 1.091 135 V CA -0.456 61.818 62.300 -0.042 0.000 1.103 135 V CB 0.166 31.960 31.823 -0.048 0.000 1.157 135 V HN 0.789 nan 8.190 nan 0.000 0.471 136 E N 1.140 121.264 120.200 -0.125 0.000 1.858 136 E HA 0.153 4.503 4.350 0.000 0.000 0.278 136 E C 1.055 177.450 176.600 -0.342 0.000 1.172 136 E CA 0.107 56.419 56.400 -0.147 0.000 1.127 136 E CB 0.246 29.907 29.700 -0.064 0.000 1.084 136 E HN 0.639 nan 8.360 nan 0.000 0.455 137 V N 2.032 121.505 119.914 -0.735 0.000 2.233 137 V HA -0.326 3.794 4.120 0.000 0.000 0.247 137 V C 2.339 178.183 176.094 -0.416 0.000 1.050 137 V CA 2.296 64.175 62.300 -0.703 0.000 1.010 137 V CB -0.275 30.757 31.823 -1.318 0.000 0.637 137 V HN 0.567 nan 8.190 nan 0.000 0.444 138 E N -0.190 119.829 120.200 -0.302 0.000 2.070 138 E HA -0.285 4.065 4.350 0.000 0.000 0.197 138 E C 2.422 178.965 176.600 -0.096 0.000 1.004 138 E CA 1.838 58.197 56.400 -0.067 0.000 0.805 138 E CB -0.354 29.398 29.700 0.087 0.000 0.744 138 E HN 0.513 nan 8.360 nan 0.000 0.451 139 S N -0.903 114.730 115.700 -0.111 0.000 2.359 139 S HA -0.147 4.323 4.470 0.000 0.000 0.224 139 S C 1.966 176.456 174.600 -0.183 0.000 1.035 139 S CA 1.452 59.583 58.200 -0.114 0.000 1.018 139 S CB -0.226 62.916 63.200 -0.097 0.000 0.876 139 S HN 0.229 nan 8.310 nan 0.000 0.448 140 V N 1.334 121.063 119.914 -0.309 0.000 2.453 140 V HA -0.119 4.001 4.120 0.000 0.000 0.247 140 V C 2.600 178.411 176.094 -0.471 0.000 1.048 140 V CA 1.815 63.832 62.300 -0.471 0.000 1.049 140 V CB -0.895 30.447 31.823 -0.803 0.000 0.672 140 V HN 0.489 nan 8.190 nan 0.000 0.457 141 Q N -0.010 119.566 119.800 -0.374 0.000 2.077 141 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 141 Q C 2.351 178.309 176.000 -0.070 0.000 0.989 141 Q CA 2.105 57.831 55.803 -0.129 0.000 0.853 141 Q CB -0.175 28.574 28.738 0.019 0.000 0.907 141 Q HN 0.599 nan 8.270 nan 0.000 0.418 142 K N -0.087 120.269 120.400 -0.073 0.000 2.025 142 K HA -0.142 4.178 4.320 0.000 0.000 0.207 142 K C 2.032 178.614 176.600 -0.029 0.000 1.049 142 K CA 0.853 57.118 56.287 -0.036 0.000 0.933 142 K CB -0.237 32.245 32.500 -0.031 0.000 0.714 142 K HN 0.069 nan 8.250 nan 0.000 0.438 143 L N 1.438 122.632 121.223 -0.049 0.000 2.051 143 L HA -0.291 4.049 4.340 0.000 0.000 0.214 143 L C 2.140 179.044 176.870 0.057 0.000 1.076 143 L CA 1.815 56.661 54.840 0.011 0.000 0.758 143 L CB -0.505 41.519 42.059 -0.059 0.000 0.890 143 L HN 0.263 nan 8.230 nan 0.000 0.433 144 C N -0.955 118.333 119.300 -0.021 0.000 2.476 144 C HA -0.129 4.331 4.460 0.000 0.000 0.278 144 C C 2.737 177.757 174.990 0.049 0.000 1.274 144 C CA 0.874 59.904 59.018 0.020 0.000 1.713 144 C CB -0.850 26.892 27.740 0.004 0.000 2.039 144 C HN 0.622 nan 8.230 nan 0.000 0.484 145 K N 1.866 122.285 120.400 0.031 0.000 2.020 145 K HA -0.278 4.042 4.320 0.000 0.000 0.212 145 K C 2.125 178.726 176.600 0.001 0.000 1.050 145 K CA 2.098 58.400 56.287 0.026 0.000 0.929 145 K CB -0.351 32.161 32.500 0.020 0.000 0.714 145 K HN 0.468 nan 8.250 nan 0.000 0.443 146 K N -0.249 120.138 120.400 -0.022 0.000 2.044 146 K HA -0.192 4.128 4.320 0.000 0.000 0.210 146 K C 1.182 177.664 176.600 -0.198 0.000 1.049 146 K CA 1.750 57.967 56.287 -0.116 0.000 0.927 146 K CB -0.120 32.295 32.500 -0.142 0.000 0.713 146 K HN 0.420 nan 8.250 nan 0.000 0.443 147 H N 0.068 119.125 119.070 -0.021 0.000 2.537 147 H HA 0.148 4.704 4.556 -0.000 0.000 0.295 147 H C -0.266 175.057 175.328 -0.009 0.000 1.054 147 H CA 0.141 56.177 56.048 -0.019 0.000 1.156 147 H CB 0.387 30.131 29.762 -0.030 0.000 1.468 147 H HN 0.166 nan 8.280 nan 0.000 0.551 148 S N 1.129 116.870 115.700 0.068 0.000 3.477 148 S HA -0.172 4.298 4.470 0.000 0.000 0.371 148 S C 0.333 174.978 174.600 0.075 0.000 0.965 148 S CA 0.225 58.461 58.200 0.059 0.000 1.239 148 S CB -1.413 61.812 63.200 0.040 0.000 0.918 148 S HN 0.373 nan 8.310 nan 0.000 0.498 149 L N 0.549 121.821 121.223 0.082 0.000 2.330 149 L HA 0.507 4.847 4.340 0.000 0.000 0.271 149 L C 0.599 177.525 176.870 0.092 0.000 1.013 149 L CA -0.649 54.234 54.840 0.073 0.000 0.816 149 L CB 1.808 43.888 42.059 0.036 0.000 1.287 149 L HN 0.092 nan 8.230 nan 0.000 0.435 150 S N 1.695 117.460 115.700 0.108 0.000 2.489 150 S HA 0.302 4.772 4.470 0.000 0.000 0.277 150 S C -0.581 174.067 174.600 0.080 0.000 1.230 150 S CA -0.368 57.901 58.200 0.114 0.000 1.053 150 S CB 0.224 63.543 63.200 0.199 0.000 0.955 150 S HN 0.379 nan 8.310 nan 0.000 0.488 151 F N 6.149 126.055 119.950 -0.073 0.000 2.375 151 F HA 0.481 5.008 4.527 -0.000 0.000 0.362 151 F C -0.840 174.883 175.800 -0.130 0.000 1.129 151 F CA -0.980 56.961 58.000 -0.099 0.000 1.154 151 F CB 0.137 39.105 39.000 -0.054 0.000 1.205 151 F HN 0.352 nan 8.300 nan 0.000 0.513 152 L N 5.286 126.462 121.223 -0.078 0.000 2.334 152 L HA 0.454 4.794 4.340 0.000 0.000 0.276 152 L C -0.271 176.439 176.870 -0.268 0.000 1.014 152 L CA -0.911 53.749 54.840 -0.300 0.000 0.815 152 L CB 1.935 43.829 42.059 -0.274 0.000 1.268 152 L HN 0.487 nan 8.230 nan 0.000 0.428 153 S N 0.943 116.428 115.700 -0.360 0.000 2.707 153 S HA 0.191 4.661 4.470 0.000 0.000 0.312 153 S C -0.910 173.538 174.600 -0.254 0.000 1.116 153 S CA -0.732 57.306 58.200 -0.270 0.000 1.078 153 S CB 0.967 63.944 63.200 -0.372 0.000 0.997 153 S HN 0.624 nan 8.310 nan 0.000 0.477 154 D N 3.725 124.020 120.400 -0.176 0.000 2.402 154 D HA 0.237 4.877 4.640 0.000 0.000 0.235 154 D C -0.060 176.109 176.300 -0.219 0.000 1.226 154 D CA -0.031 53.846 54.000 -0.205 0.000 0.918 154 D CB 0.526 41.247 40.800 -0.132 0.000 1.043 154 D HN 0.396 nan 8.370 nan 0.000 0.506 155 S N 1.566 117.054 115.700 -0.354 0.000 2.552 155 S HA 0.039 4.509 4.470 0.000 0.000 0.246 155 S C 1.808 176.291 174.600 -0.194 0.000 1.019 155 S CA -0.422 57.587 58.200 -0.318 0.000 1.045 155 S CB 0.291 63.168 63.200 -0.539 0.000 0.784 155 S HN 0.358 nan 8.310 nan 0.000 0.453 156 S N 1.598 117.224 115.700 -0.123 0.000 2.392 156 S HA -0.192 4.278 4.470 0.000 0.000 0.232 156 S C 1.452 176.120 174.600 0.114 0.000 1.041 156 S CA 1.336 59.535 58.200 -0.001 0.000 1.026 156 S CB -0.338 62.872 63.200 0.017 0.000 0.845 156 S HN 0.726 nan 8.310 nan 0.000 0.465 157 H N -0.293 118.743 119.070 -0.057 0.000 2.502 157 H HA 0.210 4.767 4.556 0.000 0.000 0.283 157 H C 1.687 177.062 175.328 0.079 0.000 1.015 157 H CA 0.698 56.703 56.048 -0.073 0.000 1.298 157 H CB 0.105 29.899 29.762 0.053 0.000 1.411 157 H HN 0.417 nan 8.280 nan 0.000 0.556 158 A N 1.012 124.017 122.820 0.308 0.000 2.503 158 A HA 0.132 4.452 4.320 0.000 0.000 0.263 158 A C 0.411 178.258 177.584 0.438 0.000 1.258 158 A CA -0.392 51.852 52.037 0.345 0.000 0.936 158 A CB -0.051 19.126 19.000 0.295 0.000 1.070 158 A HN 0.169 nan 8.150 nan 0.000 0.522 159 L N 0.971 122.457 121.223 0.439 0.000 2.700 159 L HA 0.393 4.733 4.340 0.000 0.000 0.272 159 L C 1.180 178.204 176.870 0.257 0.000 1.176 159 L CA 1.914 56.865 54.840 0.185 0.000 0.961 159 L CB -0.313 41.728 42.059 -0.029 0.000 1.249 159 L HN 0.738 nan 8.230 nan 0.000 0.487 160 G N 2.153 111.171 108.800 0.362 0.000 2.284 160 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 160 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 160 G C 0.484 175.539 174.900 0.259 0.000 1.009 160 G CA 0.044 45.378 45.100 0.391 0.000 0.625 160 G HN 0.791 nan 8.290 nan 0.000 0.501 161 S N 1.482 117.343 115.700 0.269 0.000 2.568 161 S HA 0.479 4.949 4.470 0.000 0.000 0.282 161 S C 0.186 174.935 174.600 0.249 0.000 1.338 161 S CA 0.360 58.707 58.200 0.246 0.000 1.045 161 S CB 1.193 64.551 63.200 0.264 0.000 0.873 161 S HN 0.574 nan 8.310 nan 0.000 0.516 162 E N 0.284 120.619 120.200 0.225 0.000 2.263 162 E HA 0.467 4.817 4.350 0.000 0.000 0.264 162 E C -1.518 175.259 176.600 0.294 0.000 0.923 162 E CA -0.707 55.845 56.400 0.252 0.000 0.802 162 E CB 1.808 31.604 29.700 0.160 0.000 1.228 162 E HN 0.638 nan 8.360 nan 0.000 0.417 163 Y N 0.926 121.337 120.300 0.185 0.000 2.346 163 Y HA 0.132 4.682 4.550 0.000 0.000 0.332 163 Y C -0.632 175.300 175.900 0.054 0.000 0.985 163 Y CA -0.525 57.590 58.100 0.024 0.000 1.112 163 Y CB 1.261 39.563 38.460 -0.263 0.000 1.170 163 Y HN 0.620 nan 8.280 nan 0.000 0.447 164 Q N 4.942 124.468 119.800 -0.456 0.000 2.439 164 Q HA -0.363 3.977 4.340 0.000 0.000 0.325 164 Q C -0.116 175.856 176.000 -0.047 0.000 1.372 164 Q CA 1.293 56.912 55.803 -0.306 0.000 0.909 164 Q CB -1.356 27.143 28.738 -0.398 0.000 1.167 164 Q HN 0.980 nan 8.270 nan 0.000 0.418 165 N N -1.472 117.228 118.700 0.001 0.000 2.714 165 N HA -0.221 4.519 4.740 0.000 0.000 0.250 165 N C -1.017 174.548 175.510 0.093 0.000 1.117 165 N CA 1.653 54.729 53.050 0.043 0.000 0.719 165 N CB -0.340 38.156 38.487 0.015 0.000 1.081 165 N HN 0.407 nan 8.380 nan 0.000 0.557 166 K N 0.423 120.942 120.400 0.198 0.000 2.397 166 K HA 0.338 4.658 4.320 0.000 0.000 0.253 166 K C -0.464 176.309 176.600 0.289 0.000 0.932 166 K CA -0.784 55.642 56.287 0.231 0.000 0.795 166 K CB 1.655 34.358 32.500 0.338 0.000 1.159 166 K HN -0.005 nan 8.250 nan 0.000 0.424 167 K N 1.580 122.030 120.400 0.083 0.000 2.448 167 K HA 0.087 4.407 4.320 0.000 0.000 0.278 167 K C -0.039 176.642 176.600 0.134 0.000 1.009 167 K CA -0.305 56.031 56.287 0.082 0.000 0.995 167 K CB 0.686 33.128 32.500 -0.097 0.000 0.917 167 K HN 0.242 nan 8.250 nan 0.000 0.481 168 V N 2.071 122.193 119.914 0.347 0.000 2.763 168 V HA 0.099 4.219 4.120 0.000 0.000 0.306 168 V C 1.421 177.705 176.094 0.316 0.000 1.059 168 V CA 1.679 64.238 62.300 0.433 0.000 1.138 168 V CB 0.763 32.852 31.823 0.443 0.000 0.940 168 V HN 1.192 nan 8.190 nan 0.000 0.489 169 G N 3.786 112.689 108.800 0.172 0.000 2.905 169 G HA2 -0.122 3.838 3.960 0.000 0.000 0.196 169 G HA3 -0.122 3.838 3.960 0.000 0.000 0.196 169 G C 0.957 175.812 174.900 -0.074 0.000 1.044 169 G CA 0.251 45.459 45.100 0.181 0.000 0.778 169 G HN 1.169 nan 8.290 nan 0.000 0.474 170 G N 0.157 108.749 108.800 -0.347 0.000 2.683 170 G HA2 0.356 4.316 3.960 0.000 0.000 0.213 170 G HA3 0.356 4.316 3.960 0.000 0.000 0.213 170 G C 1.416 176.104 174.900 -0.354 0.000 1.142 170 G CA 0.981 45.848 45.100 -0.388 0.000 0.793 170 G HN 0.428 nan 8.290 nan 0.000 0.534 171 F N 1.622 121.565 119.950 -0.011 0.000 2.259 171 F HA 0.351 4.878 4.527 -0.000 0.000 0.298 171 F C 2.024 177.773 175.800 -0.085 0.000 1.088 171 F CA 0.221 58.223 58.000 0.004 0.000 1.358 171 F CB 0.020 39.047 39.000 0.045 0.000 1.040 171 F HN 0.154 nan 8.300 nan 0.000 0.505 172 A N 0.204 122.887 122.820 -0.230 0.000 2.247 172 A HA 0.418 4.738 4.320 0.000 0.000 0.313 172 A C 0.996 178.410 177.584 -0.283 0.000 1.109 172 A CA -0.529 51.103 52.037 -0.675 0.000 0.890 172 A CB 0.289 18.550 19.000 -1.232 0.000 1.239 172 A HN 0.223 nan 8.150 nan 0.000 0.506 173 L N -0.288 120.792 121.223 -0.239 0.000 2.042 173 L HA 0.218 4.558 4.340 0.000 0.000 0.210 173 L C 0.791 177.606 176.870 -0.091 0.000 1.076 173 L CA 2.599 57.390 54.840 -0.083 0.000 0.749 173 L CB -0.493 41.553 42.059 -0.021 0.000 0.893 173 L HN 0.979 nan 8.230 nan 0.000 0.432 174 A N -2.284 120.429 122.820 -0.179 0.000 2.606 174 A HA 0.769 5.089 4.320 0.000 0.000 0.293 174 A C -0.785 176.654 177.584 -0.241 0.000 1.082 174 A CA -0.341 51.611 52.037 -0.142 0.000 0.685 174 A CB 1.250 20.200 19.000 -0.083 0.000 1.284 174 A HN 0.032 nan 8.150 nan 0.000 0.408 175 S N -0.506 115.068 115.700 -0.211 0.000 2.541 175 S HA 0.661 5.131 4.470 0.000 0.000 0.280 175 S C -0.926 173.443 174.600 -0.385 0.000 1.112 175 S CA -0.500 57.494 58.200 -0.344 0.000 0.925 175 S CB 1.800 64.771 63.200 -0.382 0.000 1.067 175 S HN 0.814 nan 8.310 nan 0.000 0.479 176 V N 3.187 122.806 119.914 -0.492 0.000 2.483 176 V HA 0.614 4.734 4.120 0.000 0.000 0.295 176 V C -1.047 174.663 176.094 -0.640 0.000 1.035 176 V CA -0.373 61.669 62.300 -0.429 0.000 0.896 176 V CB 0.918 32.528 31.823 -0.355 0.000 0.986 176 V HN 0.804 nan 8.190 nan 0.000 0.447 177 F N 1.690 121.528 119.950 -0.186 0.000 2.579 177 F HA 0.687 5.214 4.527 0.000 0.000 0.324 177 F C 0.368 175.862 175.800 -0.511 0.000 1.058 177 F CA -0.545 57.288 58.000 -0.279 0.000 0.944 177 F CB 2.267 41.121 39.000 -0.244 0.000 1.245 177 F HN 0.419 nan 8.300 nan 0.000 0.477 178 S N 0.885 116.391 115.700 -0.323 0.000 2.521 178 S HA 0.596 5.066 4.470 0.000 0.000 0.295 178 S C -0.808 173.525 174.600 -0.445 0.000 1.098 178 S CA -0.480 57.470 58.200 -0.416 0.000 0.999 178 S CB 0.489 63.595 63.200 -0.156 0.000 1.034 178 S HN 0.513 nan 8.310 nan 0.000 0.483 179 F N 3.108 123.146 119.950 0.146 0.000 2.855 179 F HA 0.309 4.836 4.527 0.000 0.000 0.317 179 F C 1.084 176.940 175.800 0.093 0.000 1.169 179 F CA -0.824 57.246 58.000 0.117 0.000 1.299 179 F CB 0.100 39.190 39.000 0.150 0.000 0.962 179 F HN 0.638 nan 8.300 nan 0.000 0.506 180 H N 1.242 120.367 119.070 0.093 0.000 2.983 180 H HA 0.059 4.615 4.556 0.000 0.000 0.361 180 H C 1.387 176.744 175.328 0.048 0.000 1.145 180 H CA 0.689 56.769 56.048 0.052 0.000 1.404 180 H CB 1.267 31.025 29.762 -0.007 0.000 1.356 180 H HN 0.381 nan 8.280 nan 0.000 0.612 181 A N 4.804 127.223 122.820 -0.667 0.000 1.940 181 A HA -0.235 4.085 4.320 0.000 0.000 0.221 181 A C 2.324 179.834 177.584 -0.122 0.000 1.190 181 A CA 2.343 54.162 52.037 -0.362 0.000 0.647 181 A CB -0.871 17.858 19.000 -0.451 0.000 0.821 181 A HN 0.794 nan 8.150 nan 0.000 0.457 182 I N -4.760 115.828 120.570 0.030 0.000 3.904 182 I HA 0.220 4.390 4.170 0.000 0.000 0.333 182 I C -0.039 176.178 176.117 0.167 0.000 1.361 182 I CA -0.514 60.821 61.300 0.058 0.000 1.116 182 I CB 0.091 38.081 38.000 -0.016 0.000 1.028 182 I HN -0.100 nan 8.210 nan 0.000 0.398 183 K N 1.923 122.408 120.400 0.142 0.000 2.155 183 K HA 0.381 4.701 4.320 0.000 0.000 0.237 183 K C -1.503 175.164 176.600 0.112 0.000 1.040 183 K CA -1.715 54.589 56.287 0.028 0.000 0.912 183 K CB -0.084 32.376 32.500 -0.066 0.000 1.137 183 K HN -0.231 nan 8.250 nan 0.000 0.498 184 P HA -0.190 nan 4.420 nan 0.000 0.219 184 P C 0.390 177.763 177.300 0.121 0.000 1.161 184 P CA 1.639 64.822 63.100 0.138 0.000 0.909 184 P CB -0.010 31.771 31.700 0.135 0.000 0.793 185 I N -7.540 113.116 120.570 0.144 0.000 3.042 185 I HA 0.690 4.860 4.170 0.000 0.000 0.310 185 I C -0.789 175.427 176.117 0.165 0.000 1.117 185 I CA -0.880 60.483 61.300 0.106 0.000 1.003 185 I CB 2.611 40.631 38.000 0.034 0.000 1.228 185 I HN -0.364 nan 8.210 nan 0.000 0.443 186 T N 0.731 115.325 114.554 0.067 0.000 2.906 186 T HA 0.568 4.918 4.350 0.000 0.000 0.295 186 T C -0.018 174.680 174.700 -0.004 0.000 1.061 186 T CA -0.007 62.144 62.100 0.085 0.000 1.000 186 T CB 1.503 70.379 68.868 0.013 0.000 1.103 186 T HN 0.914 nan 8.240 nan 0.000 0.486 187 T N 0.765 115.359 114.554 0.067 0.000 3.331 187 T HA 0.607 4.957 4.350 0.000 0.000 0.282 187 T C 1.324 176.033 174.700 0.015 0.000 1.010 187 T CA 0.577 62.671 62.100 -0.010 0.000 0.928 187 T CB -0.143 68.735 68.868 0.017 0.000 1.154 187 T HN 1.366 nan 8.240 nan 0.000 0.516 188 A N 1.089 123.898 122.820 -0.018 0.000 1.282 188 A HA -0.211 4.109 4.320 0.000 0.000 0.224 188 A C 0.263 177.813 177.584 -0.058 0.000 0.457 188 A CA 1.253 53.255 52.037 -0.059 0.000 1.095 188 A CB -1.519 17.459 19.000 -0.037 0.000 1.470 188 A HN 0.589 nan 8.150 nan 0.000 0.723 189 E N 0.158 120.382 120.200 0.040 0.000 2.266 189 E HA 0.577 4.927 4.350 0.000 0.000 0.268 189 E C -0.032 176.680 176.600 0.186 0.000 0.879 189 E CA 0.301 56.767 56.400 0.111 0.000 0.762 189 E CB 1.732 31.498 29.700 0.111 0.000 1.199 189 E HN 1.756 nan 8.360 nan 0.000 0.422 190 G N 0.022 108.970 108.800 0.246 0.000 2.411 190 G HA2 0.556 4.516 3.960 0.000 0.000 0.295 190 G HA3 0.556 4.516 3.960 0.000 0.000 0.295 190 G C -1.009 174.046 174.900 0.259 0.000 1.542 190 G CA -0.058 45.270 45.100 0.380 0.000 0.814 190 G HN 0.645 nan 8.290 nan 0.000 0.557 191 G N -1.485 107.485 108.800 0.283 0.000 2.608 191 G HA2 1.049 5.009 3.960 0.000 0.000 0.291 191 G HA3 1.049 5.009 3.960 0.000 0.000 0.291 191 G C -1.104 173.937 174.900 0.236 0.000 1.425 191 G CA 0.288 45.365 45.100 -0.038 0.000 0.787 191 G HN 2.135 nan 8.290 nan 0.000 0.484 192 A N -0.981 121.927 122.820 0.147 0.000 2.589 192 A HA 0.749 5.069 4.320 0.000 0.000 0.296 192 A C -1.504 176.242 177.584 0.271 0.000 1.062 192 A CA -0.487 51.771 52.037 0.368 0.000 0.686 192 A CB 1.810 21.034 19.000 0.372 0.000 1.282 192 A HN 1.546 nan 8.150 nan 0.000 0.404 193 V N 2.201 122.339 119.914 0.375 0.000 2.409 193 V HA 0.611 4.731 4.120 0.000 0.000 0.291 193 V C 0.223 176.459 176.094 0.237 0.000 1.020 193 V CA -0.460 61.965 62.300 0.208 0.000 0.848 193 V CB 1.185 33.104 31.823 0.161 0.000 0.990 193 V HN 1.272 nan 8.190 nan 0.000 0.430 194 V N 2.147 122.172 119.914 0.184 0.000 2.850 194 V HA 1.023 5.143 4.120 0.000 0.000 0.315 194 V C -0.280 175.882 176.094 0.114 0.000 1.064 194 V CA -0.147 62.264 62.300 0.185 0.000 0.979 194 V CB 1.915 33.874 31.823 0.226 0.000 1.039 194 V HN 0.963 nan 8.190 nan 0.000 0.452 195 T N 1.117 115.747 114.554 0.127 0.000 2.827 195 T HA 0.368 4.718 4.350 0.000 0.000 0.328 195 T C -0.501 174.274 174.700 0.125 0.000 1.598 195 T CA -0.448 61.711 62.100 0.098 0.000 1.043 195 T CB 1.799 70.737 68.868 0.117 0.000 1.447 195 T HN 0.793 nan 8.240 nan 0.000 0.491 196 N N 1.576 120.332 118.700 0.092 0.000 2.230 196 N HA 0.139 4.879 4.740 0.000 0.000 0.202 196 N C -0.669 174.938 175.510 0.163 0.000 1.119 196 N CA -0.048 53.065 53.050 0.104 0.000 0.851 196 N CB 0.490 38.997 38.487 0.033 0.000 0.990 196 N HN 0.583 nan 8.380 nan 0.000 0.497 197 D N 0.379 120.873 120.400 0.156 0.000 2.396 197 D HA 0.204 4.844 4.640 0.000 0.000 0.225 197 D C 0.522 176.863 176.300 0.069 0.000 1.121 197 D CA -0.085 53.983 54.000 0.114 0.000 0.853 197 D CB 1.123 41.973 40.800 0.083 0.000 1.043 197 D HN -0.104 nan 8.370 nan 0.000 0.500 198 S N 3.212 118.944 115.700 0.053 0.000 2.370 198 S HA -0.180 4.290 4.470 0.000 0.000 0.226 198 S C 1.575 176.139 174.600 -0.059 0.000 1.033 198 S CA 1.058 59.187 58.200 -0.118 0.000 1.011 198 S CB 0.084 63.312 63.200 0.046 0.000 0.852 198 S HN 0.621 nan 8.310 nan 0.000 0.457 199 E N 0.690 120.895 120.200 0.008 0.000 2.077 199 E HA -0.128 4.222 4.350 0.000 0.000 0.193 199 E C 2.106 178.719 176.600 0.022 0.000 0.989 199 E CA 0.830 57.241 56.400 0.019 0.000 0.800 199 E CB -0.311 29.406 29.700 0.028 0.000 0.746 199 E HN 0.277 nan 8.360 nan 0.000 0.452 200 L N 1.139 122.385 121.223 0.037 0.000 2.017 200 L HA -0.190 4.151 4.340 0.000 0.000 0.208 200 L C 2.407 179.308 176.870 0.051 0.000 1.073 200 L CA 2.109 56.980 54.840 0.053 0.000 0.745 200 L CB -0.818 41.287 42.059 0.078 0.000 0.894 200 L HN 0.142 nan 8.230 nan 0.000 0.432 201 H N -0.628 118.394 119.070 -0.080 0.000 2.319 201 H HA -0.160 4.396 4.556 0.000 0.000 0.297 201 H C 2.036 177.327 175.328 -0.062 0.000 1.097 201 H CA 2.189 58.169 56.048 -0.113 0.000 1.285 201 H CB 0.167 29.684 29.762 -0.409 0.000 1.368 201 H HN 0.359 nan 8.280 nan 0.000 0.495 202 E N 0.798 120.952 120.200 -0.075 0.000 2.047 202 E HA -0.124 4.226 4.350 0.000 0.000 0.191 202 E C 2.243 178.816 176.600 -0.044 0.000 0.987 202 E CA 0.946 57.300 56.400 -0.076 0.000 0.799 202 E CB -0.157 29.542 29.700 -0.002 0.000 0.752 202 E HN 0.554 nan 8.360 nan 0.000 0.449 203 K N 0.121 120.520 120.400 -0.001 0.000 2.063 203 K HA -0.057 4.263 4.320 0.000 0.000 0.208 203 K C 2.313 178.960 176.600 0.079 0.000 1.048 203 K CA 1.316 57.628 56.287 0.042 0.000 0.928 203 K CB -0.153 32.369 32.500 0.037 0.000 0.713 203 K HN 0.115 nan 8.250 nan 0.000 0.442 204 M N 0.607 120.238 119.600 0.052 0.000 2.099 204 M HA -0.174 4.306 4.480 0.000 0.000 0.262 204 M C 2.337 178.726 176.300 0.149 0.000 1.067 204 M CA 1.461 56.846 55.300 0.140 0.000 1.124 204 M CB -0.283 32.407 32.600 0.149 0.000 1.353 204 M HN 0.048 nan 8.290 nan 0.000 0.410 205 K N 1.085 121.449 120.400 -0.059 0.000 2.059 205 K HA -0.195 4.125 4.320 0.000 0.000 0.212 205 K C 1.729 178.327 176.600 -0.004 0.000 1.050 205 K CA 1.530 57.747 56.287 -0.117 0.000 0.927 205 K CB -0.180 32.171 32.500 -0.248 0.000 0.714 205 K HN 0.266 nan 8.250 nan 0.000 0.447 206 L N -0.402 120.845 121.223 0.039 0.000 2.027 206 L HA -0.115 4.225 4.340 0.000 0.000 0.206 206 L C 2.353 179.282 176.870 0.099 0.000 1.074 206 L CA 1.091 55.965 54.840 0.058 0.000 0.745 206 L CB -0.452 41.646 42.059 0.065 0.000 0.898 206 L HN 0.187 nan 8.230 nan 0.000 0.433 207 F N 0.792 120.761 119.950 0.032 0.000 2.192 207 F HA -0.262 4.265 4.527 -0.001 0.000 0.301 207 F C 2.740 178.564 175.800 0.040 0.000 1.079 207 F CA 1.450 59.491 58.000 0.068 0.000 1.303 207 F CB -0.135 38.944 39.000 0.132 0.000 1.024 207 F HN -0.085 nan 8.300 nan 0.000 0.494 208 R N -0.663 119.977 120.500 0.233 0.000 2.237 208 R HA -0.059 4.281 4.340 0.000 0.000 0.219 208 R C 0.423 176.628 176.300 -0.160 0.000 1.080 208 R CA 1.318 57.498 56.100 0.132 0.000 0.995 208 R CB -0.159 30.193 30.300 0.088 0.000 0.875 208 R HN 0.177 nan 8.270 nan 0.000 0.462 209 S N -0.074 115.510 115.700 -0.193 0.000 2.512 209 S HA 0.205 4.675 4.470 0.000 0.000 0.161 209 S C -0.968 173.528 174.600 -0.173 0.000 1.383 209 S CA -0.711 57.337 58.200 -0.253 0.000 1.248 209 S CB -0.083 63.073 63.200 -0.073 0.000 1.488 209 S HN 0.547 nan 8.310 nan 0.000 0.382 210 H N -0.025 118.933 119.070 -0.188 0.000 3.641 210 H HA -0.208 4.348 4.556 -0.000 0.000 0.193 210 H C 1.279 176.522 175.328 -0.142 0.000 1.013 210 H CA 1.264 57.199 56.048 -0.188 0.000 1.212 210 H CB -1.530 28.149 29.762 -0.137 0.000 1.089 210 H HN 1.200 nan 8.280 nan 0.000 0.339 211 G N 0.464 109.251 108.800 -0.021 0.000 2.155 211 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 211 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 211 G C 0.337 175.250 174.900 0.021 0.000 0.983 211 G CA 0.751 45.856 45.100 0.008 0.000 0.676 211 G HN 0.431 nan 8.290 nan 0.000 0.528 212 M N 0.561 120.182 119.600 0.036 0.000 2.227 212 M HA 0.628 5.109 4.480 0.000 0.000 0.349 212 M C 0.140 176.448 176.300 0.013 0.000 1.443 212 M CA -0.051 55.261 55.300 0.019 0.000 1.110 212 M CB 0.272 32.883 32.600 0.019 0.000 1.773 212 M HN 0.141 nan 8.290 nan 0.000 0.463 213 L N 5.385 126.612 121.223 0.007 0.000 2.325 213 L HA 0.547 4.887 4.340 0.000 0.000 0.278 213 L C 0.032 176.904 176.870 0.003 0.000 1.023 213 L CA -0.956 53.890 54.840 0.009 0.000 0.811 213 L CB 1.302 43.369 42.059 0.013 0.000 1.249 213 L HN 0.478 nan 8.230 nan 0.000 0.431 214 K N 1.794 122.198 120.400 0.006 0.000 2.098 214 K HA 0.379 4.699 4.320 0.000 0.000 0.257 214 K C 0.126 176.730 176.600 0.007 0.000 0.999 214 K CA -0.293 55.995 56.287 0.002 0.000 0.924 214 K CB 1.405 33.910 32.500 0.010 0.000 1.028 214 K HN 0.448 nan 8.250 nan 0.000 0.466 215 K N 0.215 120.618 120.400 0.006 0.000 2.410 215 K HA 0.078 4.398 4.320 0.000 0.000 0.204 215 K C -0.381 176.231 176.600 0.019 0.000 1.268 215 K CA 0.489 56.787 56.287 0.018 0.000 0.896 215 K CB 0.585 33.101 32.500 0.027 0.000 1.401 215 K HN 0.797 nan 8.250 nan 0.000 0.479 216 D N -1.961 118.443 120.400 0.007 0.000 2.812 216 D HA 0.086 4.726 4.640 0.000 0.000 0.318 216 D C -0.021 176.209 176.300 -0.116 0.000 1.234 216 D CA -0.775 53.212 54.000 -0.022 0.000 0.989 216 D CB 0.098 40.926 40.800 0.046 0.000 1.442 216 D HN -0.183 nan 8.370 nan 0.000 0.537 217 F N -0.450 119.157 119.950 -0.571 0.000 2.641 217 F HA 0.199 4.726 4.527 0.000 0.000 0.298 217 F C 0.488 175.903 175.800 -0.642 0.000 1.146 217 F CA 0.464 58.050 58.000 -0.690 0.000 1.464 217 F CB -0.150 38.365 39.000 -0.808 0.000 1.101 217 F HN 0.337 nan 8.300 nan 0.000 0.585 218 F N -1.089 118.841 119.950 -0.032 0.000 2.727 218 F HA 0.249 4.775 4.527 -0.000 0.000 0.302 218 F C 0.638 176.381 175.800 -0.095 0.000 1.107 218 F CA -0.252 57.690 58.000 -0.097 0.000 1.277 218 F CB 0.150 39.138 39.000 -0.021 0.000 1.079 218 F HN -0.228 nan 8.300 nan 0.000 0.594 219 E N -0.071 120.160 120.200 0.052 0.000 2.383 219 E HA 0.603 4.953 4.350 0.000 0.000 0.275 219 E C -0.835 175.757 176.600 -0.013 0.000 0.918 219 E CA -0.752 55.663 56.400 0.025 0.000 0.764 219 E CB 2.315 32.050 29.700 0.058 0.000 1.252 219 E HN 0.108 nan 8.360 nan 0.000 0.449 220 G N 1.241 110.028 108.800 -0.021 0.000 3.042 220 G HA2 0.546 4.506 3.960 0.000 0.000 0.278 220 G HA3 0.546 4.506 3.960 0.000 0.000 0.278 220 G C -1.306 173.587 174.900 -0.012 0.000 1.371 220 G CA -0.388 44.698 45.100 -0.022 0.000 1.009 220 G HN 0.388 nan 8.290 nan 0.000 0.523 221 E N -1.151 119.043 120.200 -0.009 0.000 2.308 221 E HA 0.569 4.919 4.350 0.000 0.000 0.275 221 E C -1.489 175.109 176.600 -0.004 0.000 0.890 221 E CA -0.556 55.841 56.400 -0.004 0.000 0.754 221 E CB 2.225 31.927 29.700 0.004 0.000 1.207 221 E HN 0.317 nan 8.360 nan 0.000 0.426 222 V N 5.946 125.857 119.914 -0.006 0.000 2.409 222 V HA 0.349 4.469 4.120 0.000 0.000 0.290 222 V C 0.385 176.480 176.094 0.002 0.000 1.017 222 V CA -0.568 61.730 62.300 -0.004 0.000 0.841 222 V CB 1.495 33.308 31.823 -0.015 0.000 1.003 222 V HN 0.715 nan 8.190 nan 0.000 0.426 223 K N 2.325 122.732 120.400 0.011 0.000 2.358 223 K HA 0.311 4.631 4.320 0.000 0.000 0.197 223 K C 0.243 176.857 176.600 0.024 0.000 1.025 223 K CA 0.255 56.552 56.287 0.016 0.000 1.104 223 K CB 0.696 33.208 32.500 0.020 0.000 0.855 223 K HN 0.768 nan 8.250 nan 0.000 0.531 224 S N 0.111 115.826 115.700 0.026 0.000 2.586 224 S HA 0.317 4.787 4.470 0.000 0.000 0.277 224 S C -0.646 173.969 174.600 0.025 0.000 1.131 224 S CA -1.417 56.808 58.200 0.041 0.000 0.848 224 S CB 0.472 63.717 63.200 0.074 0.000 1.091 224 S HN 0.155 nan 8.310 nan 0.000 0.453 225 I N -0.078 120.502 120.570 0.016 0.000 2.882 225 I HA 0.892 5.062 4.170 0.000 0.000 0.286 225 I C 0.647 176.661 176.117 -0.172 0.000 1.139 225 I CA 0.286 61.536 61.300 -0.084 0.000 1.379 225 I CB -0.072 37.856 38.000 -0.121 0.000 1.410 225 I HN 1.091 nan 8.210 nan 0.000 0.594 226 G N 2.110 110.690 108.800 -0.365 0.000 2.660 226 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 226 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 226 G C -1.184 173.240 174.900 -0.793 0.000 1.432 226 G CA -0.659 44.096 45.100 -0.575 0.000 0.807 226 G HN 0.804 nan 8.290 nan 0.000 0.485 227 H N -0.858 117.642 119.070 -0.951 0.000 3.315 227 H HA 0.422 4.978 4.556 0.000 0.000 0.280 227 H C -0.686 174.011 175.328 -1.053 0.000 1.664 227 H CA -0.655 54.791 56.048 -1.003 0.000 1.531 227 H CB 1.932 30.732 29.762 -1.603 0.000 1.673 227 H HN 0.454 nan 8.280 nan 0.000 0.857 228 N N 0.631 118.941 118.700 -0.650 0.000 2.626 228 N HA 0.136 4.876 4.740 0.000 0.000 0.249 228 N C -1.121 174.370 175.510 -0.032 0.000 1.021 228 N CA -0.181 52.637 53.050 -0.387 0.000 0.886 228 N CB 0.428 38.822 38.487 -0.155 0.000 1.149 228 N HN 0.215 nan 8.380 nan 0.000 0.517 229 F N 1.457 121.429 119.950 0.036 0.000 2.698 229 F HA 0.357 4.884 4.527 0.000 0.000 0.304 229 F C 0.837 176.708 175.800 0.119 0.000 1.108 229 F CA -0.579 57.510 58.000 0.147 0.000 1.263 229 F CB -0.192 39.006 39.000 0.331 0.000 1.013 229 F HN 0.249 nan 8.300 nan 0.000 0.532 230 R N 0.729 121.335 120.500 0.176 0.000 2.643 230 R HA 0.247 4.588 4.340 0.000 0.000 0.270 230 R C -0.414 175.954 176.300 0.114 0.000 1.061 230 R CA -0.482 55.663 56.100 0.076 0.000 1.107 230 R CB 0.739 31.060 30.300 0.036 0.000 0.999 230 R HN 0.043 nan 8.270 nan 0.000 0.460 231 L N 3.857 125.135 121.223 0.091 0.000 2.276 231 L HA 0.149 4.489 4.340 0.000 0.000 0.286 231 L C 0.395 177.316 176.870 0.085 0.000 1.061 231 L CA -0.089 54.825 54.840 0.122 0.000 0.807 231 L CB 0.744 42.906 42.059 0.172 0.000 1.177 231 L HN 0.672 nan 8.230 nan 0.000 0.429 232 N N 2.886 121.630 118.700 0.072 0.000 2.327 232 N HA 0.041 4.781 4.740 0.000 0.000 0.257 232 N C 0.004 175.532 175.510 0.029 0.000 1.281 232 N CA -0.637 52.442 53.050 0.048 0.000 0.942 232 N CB 0.595 39.108 38.487 0.042 0.000 1.199 232 N HN 0.546 nan 8.380 nan 0.000 0.532 233 E N 0.333 120.543 120.200 0.017 0.000 2.150 233 E HA -0.039 4.311 4.350 0.000 0.000 0.193 233 E C 1.991 178.575 176.600 -0.027 0.000 0.985 233 E CA 0.634 57.034 56.400 -0.001 0.000 0.814 233 E CB -0.230 29.471 29.700 0.001 0.000 0.752 233 E HN 0.603 nan 8.360 nan 0.000 0.466 234 I N 1.179 121.736 120.570 -0.022 0.000 2.163 234 I HA -0.326 3.844 4.170 0.000 0.000 0.243 234 I C 2.472 178.548 176.117 -0.069 0.000 1.085 234 I CA 1.372 62.648 61.300 -0.040 0.000 1.347 234 I CB -0.331 37.655 38.000 -0.024 0.000 1.044 234 I HN 0.074 nan 8.210 nan 0.000 0.408 235 Q N 0.190 119.959 119.800 -0.052 0.000 2.172 235 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 235 Q C 2.409 178.302 176.000 -0.178 0.000 0.964 235 Q CA 1.553 57.308 55.803 -0.079 0.000 0.855 235 Q CB -0.092 28.643 28.738 -0.005 0.000 0.918 235 Q HN 0.435 nan 8.270 nan 0.000 0.444 236 S N 1.125 116.743 115.700 -0.136 0.000 2.368 236 S HA -0.137 4.333 4.470 0.000 0.000 0.224 236 S C 2.122 176.494 174.600 -0.379 0.000 1.029 236 S CA 0.979 59.042 58.200 -0.228 0.000 0.988 236 S CB -0.247 62.943 63.200 -0.016 0.000 0.838 236 S HN 0.492 nan 8.310 nan 0.000 0.462 237 A N 1.584 124.268 122.820 -0.227 0.000 1.902 237 A HA -0.048 4.272 4.320 0.000 0.000 0.217 237 A C 2.109 179.524 177.584 -0.281 0.000 1.181 237 A CA 1.312 53.222 52.037 -0.212 0.000 0.623 237 A CB -0.729 18.194 19.000 -0.128 0.000 0.818 237 A HN 0.402 nan 8.150 nan 0.000 0.443 238 L N 0.226 121.283 121.223 -0.276 0.000 2.046 238 L HA -0.049 4.291 4.340 0.000 0.000 0.208 238 L C 2.392 179.006 176.870 -0.426 0.000 1.077 238 L CA 2.384 57.060 54.840 -0.273 0.000 0.747 238 L CB -1.251 40.687 42.059 -0.202 0.000 0.896 238 L HN 0.307 nan 8.230 nan 0.000 0.432 239 G N -0.648 107.718 108.800 -0.723 0.000 2.421 239 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 239 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 239 G C 1.713 175.921 174.900 -1.154 0.000 1.171 239 G CA 0.922 45.269 45.100 -1.255 0.000 0.775 239 G HN 0.412 nan 8.290 nan 0.000 0.543 240 L N 0.472 121.089 121.223 -1.011 0.000 1.990 240 L HA -0.157 4.183 4.340 0.000 0.000 0.213 240 L C 3.144 179.861 176.870 -0.255 0.000 1.072 240 L CA 1.727 56.324 54.840 -0.407 0.000 0.755 240 L CB -0.310 41.606 42.059 -0.238 0.000 0.889 240 L HN 0.386 nan 8.230 nan 0.000 0.432 241 S N -1.318 114.226 115.700 -0.259 0.000 2.368 241 S HA -0.212 4.258 4.470 0.000 0.000 0.225 241 S C 1.933 176.437 174.600 -0.159 0.000 1.030 241 S CA 1.140 59.236 58.200 -0.173 0.000 0.999 241 S CB -0.063 63.043 63.200 -0.158 0.000 0.844 241 S HN 0.398 nan 8.310 nan 0.000 0.459 242 Q N 0.210 119.889 119.800 -0.202 0.000 2.079 242 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 242 Q C 2.268 178.185 176.000 -0.138 0.000 0.974 242 Q CA 1.185 56.897 55.803 -0.151 0.000 0.840 242 Q CB -0.624 28.014 28.738 -0.166 0.000 0.898 242 Q HN 0.529 nan 8.270 nan 0.000 0.430 243 L N 1.570 122.685 121.223 -0.179 0.000 2.079 243 L HA -0.177 4.163 4.340 0.000 0.000 0.210 243 L C 2.038 178.811 176.870 -0.162 0.000 1.081 243 L CA 1.751 56.473 54.840 -0.198 0.000 0.752 243 L CB -0.300 41.684 42.059 -0.125 0.000 0.896 243 L HN 0.033 nan 8.230 nan 0.000 0.433 244 K N 0.085 120.428 120.400 -0.095 0.000 2.103 244 K HA -0.194 4.126 4.320 0.000 0.000 0.207 244 K C 1.259 177.850 176.600 -0.015 0.000 1.048 244 K CA 1.925 58.185 56.287 -0.044 0.000 0.930 244 K CB -0.125 32.347 32.500 -0.047 0.000 0.716 244 K HN 0.503 nan 8.250 nan 0.000 0.444 245 K N -0.696 119.692 120.400 -0.019 0.000 2.493 245 K HA 0.328 4.648 4.320 0.000 0.000 0.207 245 K C 1.292 177.968 176.600 0.128 0.000 1.033 245 K CA 0.231 56.549 56.287 0.052 0.000 1.161 245 K CB 0.943 33.441 32.500 -0.004 0.000 0.873 245 K HN -0.082 nan 8.250 nan 0.000 0.491 246 A N 2.825 125.665 122.820 0.032 0.000 1.883 246 A HA -0.040 4.280 4.320 0.000 0.000 0.217 246 A C -0.418 177.249 177.584 0.138 0.000 1.186 246 A CA 0.984 53.029 52.037 0.014 0.000 0.624 246 A CB -1.157 17.696 19.000 -0.244 0.000 0.822 246 A HN 0.321 nan 8.150 nan 0.000 0.444 247 P HA -0.100 nan 4.420 nan 0.000 0.219 247 P C 1.419 178.828 177.300 0.182 0.000 1.150 247 P CA 0.800 64.034 63.100 0.223 0.000 0.814 247 P CB -0.130 31.713 31.700 0.240 0.000 0.787 248 F N 0.511 120.500 119.950 0.066 0.000 2.113 248 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 248 F C 1.880 177.706 175.800 0.044 0.000 1.103 248 F CA 1.428 59.455 58.000 0.046 0.000 1.248 248 F CB -0.872 38.145 39.000 0.028 0.000 0.999 248 F HN -0.283 nan 8.300 nan 0.000 0.475 249 L N -0.092 121.203 121.223 0.120 0.000 2.046 249 L HA -0.238 4.102 4.340 0.000 0.000 0.208 249 L C 2.675 179.516 176.870 -0.048 0.000 1.077 249 L CA 1.760 56.606 54.840 0.009 0.000 0.747 249 L CB -0.736 41.404 42.059 0.135 0.000 0.896 249 L HN 0.343 nan 8.230 nan 0.000 0.432 250 M N -0.245 119.370 119.600 0.025 0.000 2.108 250 M HA -0.277 4.203 4.480 0.000 0.000 0.261 250 M C 2.330 178.624 176.300 -0.010 0.000 1.066 250 M CA 1.851 57.180 55.300 0.049 0.000 1.107 250 M CB -0.040 32.630 32.600 0.117 0.000 1.356 250 M HN 0.148 nan 8.290 nan 0.000 0.406 251 Q N 0.651 120.408 119.800 -0.071 0.000 2.167 251 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 251 Q C 1.737 177.631 176.000 -0.177 0.000 0.970 251 Q CA 1.694 57.437 55.803 -0.100 0.000 0.855 251 Q CB -0.122 28.550 28.738 -0.110 0.000 0.911 251 Q HN 0.376 nan 8.270 nan 0.000 0.438 252 K N 0.312 120.530 120.400 -0.304 0.000 2.026 252 K HA -0.105 4.215 4.320 0.000 0.000 0.208 252 K C 2.126 178.620 176.600 -0.177 0.000 1.048 252 K CA 1.532 57.645 56.287 -0.290 0.000 0.929 252 K CB -0.340 31.947 32.500 -0.356 0.000 0.713 252 K HN 0.311 nan 8.250 nan 0.000 0.439 253 R N 0.809 121.240 120.500 -0.116 0.000 2.091 253 R HA -0.173 4.167 4.340 0.000 0.000 0.238 253 R C 2.317 178.577 176.300 -0.067 0.000 1.136 253 R CA 1.503 57.562 56.100 -0.067 0.000 0.959 253 R CB -0.257 30.050 30.300 0.012 0.000 0.856 253 R HN 0.238 nan 8.270 nan 0.000 0.437 254 E N 1.431 121.611 120.200 -0.034 0.000 2.058 254 E HA -0.210 4.141 4.350 0.000 0.000 0.194 254 E C 1.560 178.117 176.600 -0.072 0.000 0.997 254 E CA 1.739 58.137 56.400 -0.003 0.000 0.801 254 E CB 0.008 29.747 29.700 0.065 0.000 0.746 254 E HN 0.363 nan 8.360 nan 0.000 0.450 255 E N -0.174 119.968 120.200 -0.097 0.000 2.072 255 E HA -0.145 4.205 4.350 0.000 0.000 0.191 255 E C 2.077 178.564 176.600 -0.188 0.000 0.985 255 E CA 0.939 57.268 56.400 -0.119 0.000 0.801 255 E CB -0.253 29.373 29.700 -0.124 0.000 0.750 255 E HN 0.404 nan 8.360 nan 0.000 0.452 256 A N 1.557 124.240 122.820 -0.229 0.000 1.908 256 A HA -0.170 4.150 4.320 0.000 0.000 0.218 256 A C 2.394 179.753 177.584 -0.376 0.000 1.181 256 A CA 1.801 53.633 52.037 -0.342 0.000 0.627 256 A CB -0.682 18.125 19.000 -0.321 0.000 0.818 256 A HN 0.302 nan 8.150 nan 0.000 0.445 257 A N -0.289 122.370 122.820 -0.269 0.000 1.898 257 A HA -0.015 4.305 4.320 0.000 0.000 0.216 257 A C 2.151 179.610 177.584 -0.208 0.000 1.181 257 A CA 1.448 53.307 52.037 -0.296 0.000 0.620 257 A CB -0.621 18.012 19.000 -0.612 0.000 0.819 257 A HN 0.473 nan 8.150 nan 0.000 0.442 258 L N -0.584 120.545 121.223 -0.156 0.000 2.079 258 L HA -0.176 4.164 4.340 0.000 0.000 0.210 258 L C 2.756 179.580 176.870 -0.076 0.000 1.081 258 L CA 1.719 56.554 54.840 -0.009 0.000 0.752 258 L CB -0.905 41.165 42.059 0.018 0.000 0.896 258 L HN 0.350 nan 8.230 nan 0.000 0.433 259 T N -1.525 112.909 114.554 -0.200 0.000 2.737 259 T HA -0.191 4.159 4.350 0.000 0.000 0.265 259 T C 1.747 176.233 174.700 -0.357 0.000 1.038 259 T CA 1.252 63.185 62.100 -0.279 0.000 1.144 259 T CB -0.345 68.299 68.868 -0.374 0.000 0.866 259 T HN 0.142 nan 8.240 nan 0.000 0.434 260 Y N 2.162 122.179 120.300 -0.472 0.000 2.114 260 Y HA -0.180 4.370 4.550 0.000 0.000 0.282 260 Y C 2.444 178.085 175.900 -0.431 0.000 1.165 260 Y CA 0.993 58.667 58.100 -0.709 0.000 1.148 260 Y CB -0.851 37.062 38.460 -0.912 0.000 0.972 260 Y HN 0.202 nan 8.280 nan 0.000 0.504 261 D N -0.595 119.872 120.400 0.111 0.000 2.116 261 D HA -0.173 4.467 4.640 0.000 0.000 0.193 261 D C 2.324 178.676 176.300 0.087 0.000 0.998 261 D CA 1.352 55.484 54.000 0.219 0.000 0.836 261 D CB -0.330 40.633 40.800 0.272 0.000 0.951 261 D HN 0.280 nan 8.370 nan 0.000 0.449 262 R N 0.137 120.632 120.500 -0.007 0.000 2.080 262 R HA -0.088 4.252 4.340 0.000 0.000 0.236 262 R C 2.571 178.841 176.300 -0.051 0.000 1.137 262 R CA 1.007 57.091 56.100 -0.025 0.000 0.943 262 R CB -0.505 29.762 30.300 -0.055 0.000 0.846 262 R HN 0.292 nan 8.270 nan 0.000 0.431 263 I N -0.174 120.293 120.570 -0.172 0.000 2.439 263 I HA -0.197 3.973 4.170 0.000 0.000 0.251 263 I C 1.579 177.659 176.117 -0.060 0.000 1.139 263 I CA 0.934 62.102 61.300 -0.220 0.000 1.438 263 I CB -0.142 37.574 38.000 -0.473 0.000 1.085 263 I HN 0.033 nan 8.210 nan 0.000 0.427 264 F N 1.244 121.220 119.950 0.043 0.000 2.569 264 F HA 0.088 4.615 4.527 0.000 0.000 0.295 264 F C 1.353 177.123 175.800 -0.050 0.000 1.115 264 F CA -0.414 57.599 58.000 0.022 0.000 1.450 264 F CB -0.814 38.293 39.000 0.178 0.000 1.107 264 F HN -0.139 nan 8.300 nan 0.000 0.563 265 K N 2.022 122.518 120.400 0.161 0.000 2.476 265 K HA -0.182 4.138 4.320 0.000 0.000 0.273 265 K C 0.341 176.951 176.600 0.017 0.000 1.056 265 K CA 0.800 57.135 56.287 0.081 0.000 1.150 265 K CB -0.483 32.053 32.500 0.060 0.000 0.838 265 K HN 0.225 nan 8.250 nan 0.000 0.486 266 D N 0.808 121.200 120.400 -0.014 0.000 3.046 266 D HA -0.266 4.374 4.640 0.000 0.000 0.210 266 D C -0.581 175.645 176.300 -0.124 0.000 1.124 266 D CA 1.532 55.500 54.000 -0.053 0.000 0.986 266 D CB -1.789 38.992 40.800 -0.031 0.000 1.118 266 D HN 0.918 nan 8.370 nan 0.000 0.416 267 N N 0.804 119.391 118.700 -0.189 0.000 2.395 267 N HA 0.147 4.887 4.740 0.000 0.000 0.246 267 N C -1.279 173.960 175.510 -0.450 0.000 1.246 267 N CA -0.535 52.302 53.050 -0.355 0.000 0.879 267 N CB 0.654 38.856 38.487 -0.475 0.000 1.098 267 N HN -0.058 nan 8.380 nan 0.000 0.444 268 P HA -0.013 nan 4.420 nan 0.000 0.245 268 P C -0.057 177.057 177.300 -0.310 0.000 1.206 268 P CA 0.811 63.649 63.100 -0.436 0.000 0.781 268 P CB 0.006 31.428 31.700 -0.463 0.000 0.994 269 Y N 0.651 120.787 120.300 -0.274 0.000 2.301 269 Y HA 0.205 4.755 4.550 -0.000 0.000 0.295 269 Y C 1.444 176.929 175.900 -0.691 0.000 1.126 269 Y CA 0.082 57.968 58.100 -0.357 0.000 1.154 269 Y CB -0.574 37.478 38.460 -0.680 0.000 1.075 269 Y HN -0.111 nan 8.280 nan 0.000 0.534 270 F N -3.171 116.374 119.950 -0.674 0.000 2.685 270 F HA 0.762 5.289 4.527 0.000 0.000 0.315 270 F C -0.954 174.542 175.800 -0.508 0.000 1.126 270 F CA -1.860 55.666 58.000 -0.790 0.000 0.950 270 F CB 1.160 39.672 39.000 -0.813 0.000 1.360 270 F HN -0.435 nan 8.300 nan 0.000 0.469 271 T N 2.733 117.235 114.554 -0.086 0.000 2.815 271 T HA 0.482 4.832 4.350 0.000 0.000 0.289 271 T C -2.949 171.784 174.700 0.056 0.000 1.000 271 T CA -1.278 60.821 62.100 -0.003 0.000 0.958 271 T CB 1.529 70.410 68.868 0.021 0.000 0.944 271 T HN 0.421 nan 8.240 nan 0.000 0.442 272 P HA 0.304 nan 4.420 nan 0.000 0.279 272 P C 0.553 177.852 177.300 -0.001 0.000 1.239 272 P CA -0.559 62.556 63.100 0.027 0.000 0.789 272 P CB 1.358 33.199 31.700 0.234 0.000 0.933 273 L N 1.382 122.555 121.223 -0.083 0.000 2.131 273 L HA -0.124 4.216 4.340 0.000 0.000 0.206 273 L C 2.562 179.453 176.870 0.035 0.000 1.087 273 L CA 1.126 55.970 54.840 0.007 0.000 0.767 273 L CB -1.056 41.038 42.059 0.058 0.000 0.917 273 L HN 0.552 nan 8.230 nan 0.000 0.441 274 H N 1.259 120.275 119.070 -0.091 0.000 2.321 274 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 274 H C -0.723 174.660 175.328 0.091 0.000 1.102 274 H CA 2.232 58.302 56.048 0.037 0.000 1.266 274 H CB -1.005 28.851 29.762 0.157 0.000 1.363 274 H HN 0.089 nan 8.280 nan 0.000 0.492 275 P HA -0.145 nan 4.420 nan 0.000 0.220 275 P C 1.059 178.342 177.300 -0.029 0.000 1.144 275 P CA 1.289 64.411 63.100 0.036 0.000 0.800 275 P CB -0.054 31.711 31.700 0.109 0.000 0.772 276 L N -2.140 119.072 121.223 -0.018 0.000 2.591 276 L HA 0.077 4.417 4.340 0.000 0.000 0.228 276 L C 1.045 177.902 176.870 -0.022 0.000 1.133 276 L CA -0.266 54.572 54.840 -0.004 0.000 0.880 276 L CB -0.444 41.631 42.059 0.026 0.000 1.033 276 L HN -0.004 nan 8.230 nan 0.000 0.450 277 L N 0.638 121.818 121.223 -0.072 0.000 2.483 277 L HA -0.010 4.330 4.340 0.000 0.000 0.276 277 L C 1.266 178.112 176.870 -0.040 0.000 1.213 277 L CA 0.432 55.237 54.840 -0.058 0.000 0.843 277 L CB 0.627 42.610 42.059 -0.127 0.000 1.107 277 L HN 0.172 nan 8.230 nan 0.000 0.487 278 K N 0.710 121.102 120.400 -0.014 0.000 2.391 278 K HA 0.248 4.568 4.320 0.000 0.000 0.197 278 K C -0.345 176.241 176.600 -0.023 0.000 1.087 278 K CA 0.025 56.298 56.287 -0.023 0.000 1.012 278 K CB 0.895 33.378 32.500 -0.028 0.000 0.925 278 K HN 0.603 nan 8.250 nan 0.000 0.547 279 D N 1.099 121.501 120.400 0.003 0.000 2.523 279 D HA 0.209 4.849 4.640 0.000 0.000 0.236 279 D C -0.755 175.580 176.300 0.057 0.000 1.094 279 D CA -0.526 53.487 54.000 0.022 0.000 0.942 279 D CB 2.122 42.942 40.800 0.032 0.000 1.447 279 D HN -0.202 nan 8.370 nan 0.000 0.479 280 K N 0.563 121.008 120.400 0.074 0.000 2.489 280 K HA 0.117 4.437 4.320 0.000 0.000 0.278 280 K C 0.097 176.781 176.600 0.139 0.000 1.000 280 K CA 0.363 56.711 56.287 0.102 0.000 1.012 280 K CB 0.666 33.227 32.500 0.102 0.000 0.903 280 K HN 0.155 nan 8.250 nan 0.000 0.485 281 S N 0.734 116.531 115.700 0.161 0.000 2.568 281 S HA 0.140 4.610 4.470 0.000 0.000 0.302 281 S C 1.125 175.848 174.600 0.205 0.000 1.082 281 S CA -0.597 57.718 58.200 0.193 0.000 1.009 281 S CB 1.482 64.803 63.200 0.201 0.000 1.069 281 S HN 0.613 nan 8.310 nan 0.000 0.500 282 S N 2.977 118.808 115.700 0.218 0.000 2.447 282 S HA -0.058 4.412 4.470 0.000 0.000 0.233 282 S C 0.572 175.293 174.600 0.203 0.000 1.006 282 S CA 1.140 59.468 58.200 0.213 0.000 0.957 282 S CB -1.118 62.222 63.200 0.232 0.000 0.773 282 S HN 0.984 nan 8.310 nan 0.000 0.507 283 N N 0.442 119.272 118.700 0.216 0.000 2.740 283 N HA -0.244 4.496 4.740 0.000 0.000 0.248 283 N C 0.361 175.976 175.510 0.175 0.000 1.062 283 N CA 0.728 53.899 53.050 0.202 0.000 0.704 283 N CB -1.584 37.010 38.487 0.179 0.000 0.968 283 N HN 0.708 nan 8.380 nan 0.000 0.547 284 H N 0.121 119.237 119.070 0.077 0.000 2.456 284 H HA 0.168 4.724 4.556 0.000 0.000 0.296 284 H C 0.286 175.606 175.328 -0.013 0.000 1.079 284 H CA 1.547 57.598 56.048 0.005 0.000 1.322 284 H CB 0.345 30.053 29.762 -0.090 0.000 1.388 284 H HN 0.374 nan 8.280 nan 0.000 0.538 285 L N -0.441 120.692 121.223 -0.151 0.000 2.393 285 L HA 0.210 4.550 4.340 0.000 0.000 0.260 285 L C -1.458 175.435 176.870 0.038 0.000 1.002 285 L CA -1.269 53.467 54.840 -0.173 0.000 0.818 285 L CB 2.329 44.206 42.059 -0.305 0.000 1.369 285 L HN 0.032 nan 8.230 nan 0.000 0.412 286 Y N 4.415 124.688 120.300 -0.045 0.000 2.842 286 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 286 Y C -2.388 173.469 175.900 -0.072 0.000 1.019 286 Y CA -2.087 55.992 58.100 -0.035 0.000 1.258 286 Y CB 0.987 39.401 38.460 -0.076 0.000 1.106 286 Y HN 0.223 nan 8.280 nan 0.000 0.545 287 P HA 0.326 nan 4.420 nan 0.000 0.284 287 P C -0.697 176.420 177.300 -0.305 0.000 1.253 287 P CA -0.148 62.856 63.100 -0.159 0.000 0.800 287 P CB 2.036 33.777 31.700 0.068 0.000 0.961 288 I N -0.258 120.135 120.570 -0.296 0.000 2.740 288 I HA 0.582 4.752 4.170 0.000 0.000 0.303 288 I C -0.957 174.977 176.117 -0.303 0.000 1.044 288 I CA -1.556 59.543 61.300 -0.335 0.000 1.064 288 I CB 2.087 39.699 38.000 -0.647 0.000 1.249 288 I HN 0.072 nan 8.210 nan 0.000 0.433 289 L N 5.419 126.520 121.223 -0.203 0.000 2.316 289 L HA 0.513 4.853 4.340 0.000 0.000 0.280 289 L C -0.072 176.737 176.870 -0.102 0.000 1.006 289 L CA -0.554 54.184 54.840 -0.170 0.000 0.836 289 L CB 1.627 43.624 42.059 -0.103 0.000 1.221 289 L HN 0.625 nan 8.230 nan 0.000 0.418 290 M N 1.705 121.280 119.600 -0.042 0.000 2.245 290 M HA 0.187 4.667 4.480 0.000 0.000 0.330 290 M C 0.088 176.513 176.300 0.208 0.000 1.098 290 M CA -0.015 55.326 55.300 0.067 0.000 1.172 290 M CB 0.326 33.087 32.600 0.268 0.000 1.467 290 M HN 0.484 nan 8.290 nan 0.000 0.454 291 H N 0.321 119.570 119.070 0.297 0.000 2.607 291 H HA 0.111 4.667 4.556 0.000 0.000 0.367 291 H C 1.314 176.597 175.328 -0.075 0.000 1.181 291 H CA 0.132 56.264 56.048 0.140 0.000 1.402 291 H CB 0.796 30.644 29.762 0.143 0.000 1.474 291 H HN 0.790 nan 8.280 nan 0.000 0.596 292 Q N 2.657 122.279 119.800 -0.297 0.000 2.197 292 Q HA -0.227 4.113 4.340 0.000 0.000 0.207 292 Q C 1.984 177.628 176.000 -0.594 0.000 0.984 292 Q CA 2.177 57.386 55.803 -0.989 0.000 0.869 292 Q CB -0.889 27.480 28.738 -0.614 0.000 0.906 292 Q HN 0.820 nan 8.270 nan 0.000 0.426 293 K N -1.493 118.745 120.400 -0.270 0.000 2.209 293 K HA -0.047 4.273 4.320 0.000 0.000 0.204 293 K C 1.489 177.921 176.600 -0.280 0.000 1.048 293 K CA 1.656 57.768 56.287 -0.291 0.000 0.940 293 K CB -0.266 32.014 32.500 -0.365 0.000 0.729 293 K HN 0.451 nan 8.250 nan 0.000 0.451 294 F N 0.342 120.339 119.950 0.079 0.000 2.698 294 F HA 0.254 4.781 4.527 -0.000 0.000 0.295 294 F C 1.605 177.510 175.800 0.176 0.000 1.124 294 F CA -0.195 57.884 58.000 0.132 0.000 1.426 294 F CB -0.188 38.946 39.000 0.223 0.000 1.120 294 F HN -0.114 nan 8.300 nan 0.000 0.583 295 F N 0.590 120.601 119.950 0.103 0.000 2.063 295 F HA -0.402 4.125 4.527 0.000 0.000 0.298 295 F C 2.817 178.562 175.800 -0.093 0.000 1.105 295 F CA 1.550 59.541 58.000 -0.014 0.000 1.215 295 F CB -0.956 38.017 39.000 -0.046 0.000 0.972 295 F HN 0.044 nan 8.300 nan 0.000 0.483 296 T N -2.551 112.083 114.554 0.132 0.000 3.051 296 T HA -0.172 4.178 4.350 0.000 0.000 0.269 296 T C 1.100 175.792 174.700 -0.013 0.000 1.127 296 T CA 0.941 63.050 62.100 0.015 0.000 1.107 296 T CB -1.140 67.732 68.868 0.006 0.000 0.898 296 T HN 0.478 nan 8.240 nan 0.000 0.517 297 C N -0.257 119.037 119.300 -0.010 0.000 2.660 297 C HA 0.596 5.056 4.460 0.000 0.000 0.265 297 C C 1.757 176.640 174.990 -0.178 0.000 1.573 297 C CA -1.334 57.645 59.018 -0.065 0.000 1.751 297 C CB -0.972 26.753 27.740 -0.025 0.000 3.033 297 C HN 0.511 nan 8.230 nan 0.000 0.511 298 K N 2.037 122.349 120.400 -0.147 0.000 2.026 298 K HA -0.172 4.148 4.320 0.000 0.000 0.208 298 K C 2.179 178.640 176.600 -0.233 0.000 1.048 298 K CA 1.780 57.941 56.287 -0.211 0.000 0.929 298 K CB -0.082 32.291 32.500 -0.212 0.000 0.713 298 K HN 0.394 nan 8.250 nan 0.000 0.439 299 K N 1.018 121.315 120.400 -0.173 0.000 2.044 299 K HA -0.124 4.196 4.320 0.000 0.000 0.210 299 K C 1.868 178.393 176.600 -0.125 0.000 1.049 299 K CA 1.647 57.850 56.287 -0.141 0.000 0.927 299 K CB -0.299 32.144 32.500 -0.095 0.000 0.713 299 K HN 0.216 nan 8.250 nan 0.000 0.443 300 L N 0.009 121.174 121.223 -0.097 0.000 2.201 300 L HA -0.106 4.234 4.340 0.000 0.000 0.212 300 L C 2.240 179.104 176.870 -0.010 0.000 1.105 300 L CA 0.848 55.698 54.840 0.017 0.000 0.775 300 L CB -0.359 41.816 42.059 0.194 0.000 0.913 300 L HN 0.193 nan 8.230 nan 0.000 0.440 301 I N -0.348 120.019 120.570 -0.338 0.000 2.233 301 I HA -0.261 3.909 4.170 0.000 0.000 0.243 301 I C 2.439 178.407 176.117 -0.248 0.000 1.093 301 I CA 1.093 62.104 61.300 -0.481 0.000 1.380 301 I CB -0.181 37.319 38.000 -0.833 0.000 1.067 301 I HN 0.192 nan 8.210 nan 0.000 0.413 302 L N 0.529 121.621 121.223 -0.218 0.000 2.013 302 L HA -0.254 4.086 4.340 0.000 0.000 0.212 302 L C 2.513 179.345 176.870 -0.062 0.000 1.073 302 L CA 1.734 56.495 54.840 -0.132 0.000 0.753 302 L CB -0.720 41.227 42.059 -0.187 0.000 0.890 302 L HN 0.282 nan 8.230 nan 0.000 0.432 303 E N -0.556 119.594 120.200 -0.085 0.000 2.077 303 E HA -0.226 4.124 4.350 0.000 0.000 0.193 303 E C 2.342 178.977 176.600 0.059 0.000 0.989 303 E CA 1.459 57.842 56.400 -0.029 0.000 0.800 303 E CB -0.102 29.583 29.700 -0.025 0.000 0.746 303 E HN 0.332 nan 8.360 nan 0.000 0.452 304 S N 0.593 116.334 115.700 0.070 0.000 2.359 304 S HA -0.153 4.317 4.470 0.000 0.000 0.224 304 S C 2.014 176.661 174.600 0.077 0.000 1.035 304 S CA 0.907 59.161 58.200 0.090 0.000 1.018 304 S CB -0.229 63.072 63.200 0.168 0.000 0.876 304 S HN 0.177 nan 8.310 nan 0.000 0.448 305 L N 0.726 121.985 121.223 0.060 0.000 2.012 305 L HA -0.147 4.193 4.340 0.000 0.000 0.210 305 L C 2.698 179.639 176.870 0.117 0.000 1.073 305 L CA 1.855 56.740 54.840 0.074 0.000 0.748 305 L CB -0.843 41.246 42.059 0.050 0.000 0.891 305 L HN 0.499 nan 8.230 nan 0.000 0.431 306 H N -0.024 119.053 119.070 0.011 0.000 2.421 306 H HA -0.165 4.391 4.556 0.000 0.000 0.298 306 H C 2.142 177.486 175.328 0.027 0.000 1.087 306 H CA 1.285 57.348 56.048 0.024 0.000 1.330 306 H CB 0.192 29.962 29.762 0.013 0.000 1.388 306 H HN 0.310 nan 8.280 nan 0.000 0.526 307 K N 0.615 121.096 120.400 0.134 0.000 2.283 307 K HA -0.062 4.258 4.320 0.000 0.000 0.202 307 K C 1.793 178.426 176.600 0.056 0.000 1.048 307 K CA 0.604 56.937 56.287 0.077 0.000 0.948 307 K CB 0.173 32.708 32.500 0.059 0.000 0.742 307 K HN 0.214 nan 8.250 nan 0.000 0.458 308 R N -0.863 119.676 120.500 0.064 0.000 2.317 308 R HA 0.077 4.417 4.340 0.000 0.000 0.208 308 R C 0.815 177.155 176.300 0.067 0.000 0.914 308 R CA 0.505 56.645 56.100 0.066 0.000 1.060 308 R CB 0.741 31.092 30.300 0.085 0.000 1.015 308 R HN 0.296 nan 8.270 nan 0.000 0.498 309 G N 1.309 110.128 108.800 0.030 0.000 2.175 309 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 309 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 309 G C 0.183 175.107 174.900 0.040 0.000 0.982 309 G CA -0.373 44.720 45.100 -0.012 0.000 0.641 309 G HN 0.260 nan 8.290 nan 0.000 0.527 310 I N 2.166 122.770 120.570 0.058 0.000 2.256 310 I HA 0.267 4.437 4.170 0.000 0.000 0.294 310 I C 0.888 176.909 176.117 -0.160 0.000 1.127 310 I CA -0.426 60.922 61.300 0.081 0.000 1.247 310 I CB 0.549 38.617 38.000 0.113 0.000 1.460 310 I HN 0.000 nan 8.210 nan 0.000 0.511 311 L N 6.429 127.514 121.223 -0.229 0.000 2.376 311 L HA 0.283 4.623 4.340 0.000 0.000 0.250 311 L C 1.131 177.931 176.870 -0.117 0.000 1.335 311 L CA -0.289 54.213 54.840 -0.563 0.000 1.214 311 L CB -0.564 41.352 42.059 -0.239 0.000 1.395 311 L HN 0.611 nan 8.230 nan 0.000 0.424 312 A N 2.107 124.917 122.820 -0.016 0.000 2.327 312 A HA 0.513 4.833 4.320 0.000 0.000 0.255 312 A C -0.055 177.593 177.584 0.106 0.000 1.099 312 A CA 0.031 52.122 52.037 0.090 0.000 0.801 312 A CB 1.007 20.031 19.000 0.041 0.000 1.062 312 A HN 0.548 nan 8.150 nan 0.000 0.496 313 Q N -1.409 118.321 119.800 -0.117 0.000 2.511 313 Q HA 0.606 4.946 4.340 0.000 0.000 0.289 313 Q C -1.762 173.953 176.000 -0.475 0.000 1.021 313 Q CA -0.408 55.202 55.803 -0.321 0.000 0.785 313 Q CB 2.272 30.649 28.738 -0.601 0.000 1.472 313 Q HN 0.589 nan 8.270 nan 0.000 0.411 314 V N 2.206 121.796 119.914 -0.540 0.000 2.448 314 V HA 0.533 4.653 4.120 0.000 0.000 0.295 314 V C -1.202 174.493 176.094 -0.664 0.000 1.025 314 V CA -0.641 61.384 62.300 -0.457 0.000 0.859 314 V CB 1.466 33.155 31.823 -0.224 0.000 0.988 314 V HN 0.743 nan 8.190 nan 0.000 0.431 315 H N 4.246 123.181 119.070 -0.224 0.000 2.800 315 H HA 0.700 5.256 4.556 -0.000 0.000 0.322 315 H C -1.445 173.947 175.328 0.107 0.000 0.979 315 H CA -0.325 55.420 56.048 -0.505 0.000 1.277 315 H CB 1.177 30.357 29.762 -0.970 0.000 1.484 315 H HN 0.609 nan 8.280 nan 0.000 0.512 316 Y N 0.391 120.948 120.300 0.429 0.000 2.588 316 Y HA 0.226 4.776 4.550 0.000 0.000 0.343 316 Y C -0.037 175.853 175.900 -0.017 0.000 1.065 316 Y CA -1.336 56.910 58.100 0.244 0.000 1.038 316 Y CB 1.798 40.401 38.460 0.238 0.000 1.297 316 Y HN 0.422 nan 8.280 nan 0.000 0.467 317 K N 3.369 123.722 120.400 -0.078 0.000 2.451 317 K HA 0.198 4.518 4.320 0.000 0.000 0.280 317 K C -2.673 173.457 176.600 -0.783 0.000 1.020 317 K CA -1.334 54.398 56.287 -0.925 0.000 1.008 317 K CB 0.384 32.445 32.500 -0.733 0.000 0.917 317 K HN 0.202 nan 8.250 nan 0.000 0.478 318 P HA -0.051 nan 4.420 nan 0.000 0.263 318 P C 0.410 177.047 177.300 -1.106 0.000 1.195 318 P CA 0.302 62.800 63.100 -1.003 0.000 0.762 318 P CB 0.389 31.306 31.700 -1.305 0.000 0.799 319 I N 3.150 123.178 120.570 -0.904 0.000 2.194 319 I HA -0.308 3.862 4.170 0.000 0.000 0.246 319 I C 1.972 177.585 176.117 -0.839 0.000 1.093 319 I CA 1.711 62.561 61.300 -0.749 0.000 1.355 319 I CB -0.678 36.934 38.000 -0.646 0.000 1.046 319 I HN 0.490 nan 8.210 nan 0.000 0.413 320 Y N 0.303 120.067 120.300 -0.892 0.000 2.651 320 Y HA -0.102 4.448 4.550 -0.000 0.000 0.296 320 Y C 2.173 177.939 175.900 -0.225 0.000 1.150 320 Y CA 0.367 58.156 58.100 -0.520 0.000 1.348 320 Y CB -0.900 37.230 38.460 -0.550 0.000 0.983 320 Y HN 0.215 nan 8.280 nan 0.000 0.555 321 Q N -0.450 119.084 119.800 -0.442 0.000 2.398 321 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 321 Q C -0.429 175.469 176.000 -0.170 0.000 0.932 321 Q CA -0.169 55.473 55.803 -0.269 0.000 0.916 321 Q CB 0.102 28.541 28.738 -0.499 0.000 1.024 321 Q HN 0.484 nan 8.270 nan 0.000 0.504 322 Y N 1.502 121.768 120.300 -0.056 0.000 2.620 322 Y HA -0.146 4.404 4.550 0.000 0.000 0.330 322 Y C 1.548 177.529 175.900 0.134 0.000 1.186 322 Y CA 0.434 58.565 58.100 0.052 0.000 1.467 322 Y CB 0.264 38.792 38.460 0.113 0.000 1.262 322 Y HN 0.126 nan 8.280 nan 0.000 0.550 323 Q N 1.786 121.744 119.800 0.263 0.000 2.156 323 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 323 Q C 2.017 178.098 176.000 0.135 0.000 0.995 323 Q CA 2.172 58.070 55.803 0.158 0.000 0.877 323 Q CB -0.140 28.663 28.738 0.108 0.000 0.920 323 Q HN 0.846 nan 8.270 nan 0.000 0.416 324 L N -0.263 121.042 121.223 0.136 0.000 2.042 324 L HA -0.207 4.133 4.340 0.000 0.000 0.210 324 L C 1.786 178.623 176.870 -0.056 0.000 1.076 324 L CA 1.835 56.669 54.840 -0.010 0.000 0.749 324 L CB -0.583 41.416 42.059 -0.100 0.000 0.893 324 L HN 0.255 nan 8.230 nan 0.000 0.432 325 Y N -1.011 119.383 120.300 0.157 0.000 2.286 325 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 325 Y C 2.704 178.743 175.900 0.232 0.000 1.124 325 Y CA 1.123 59.388 58.100 0.276 0.000 1.178 325 Y CB -0.396 38.283 38.460 0.366 0.000 1.010 325 Y HN 0.204 nan 8.280 nan 0.000 0.536 326 Q N 0.341 120.320 119.800 0.299 0.000 2.014 326 Q HA -0.290 4.050 4.340 0.000 0.000 0.207 326 Q C 2.267 178.313 176.000 0.076 0.000 0.993 326 Q CA 1.838 57.751 55.803 0.184 0.000 0.850 326 Q CB -0.701 28.118 28.738 0.136 0.000 0.916 326 Q HN 0.460 nan 8.270 nan 0.000 0.417 327 Q N 0.200 120.011 119.800 0.017 0.000 2.133 327 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 327 Q C 2.019 177.918 176.000 -0.169 0.000 0.991 327 Q CA 1.529 57.295 55.803 -0.062 0.000 0.867 327 Q CB -0.219 28.473 28.738 -0.077 0.000 0.911 327 Q HN 0.386 nan 8.270 nan 0.000 0.417 328 L N -1.795 119.229 121.223 -0.331 0.000 2.202 328 L HA 0.131 4.471 4.340 0.000 0.000 0.205 328 L C -0.249 176.104 176.870 -0.861 0.000 1.083 328 L CA 0.061 54.441 54.840 -0.767 0.000 0.790 328 L CB 0.278 41.559 42.059 -1.297 0.000 0.942 328 L HN 0.115 nan 8.230 nan 0.000 0.452 329 F N -1.467 118.531 119.950 0.081 0.000 2.941 329 F HA 0.285 4.812 4.527 -0.000 0.000 0.359 329 F C -0.057 175.795 175.800 0.088 0.000 1.231 329 F CA -1.232 56.818 58.000 0.083 0.000 1.089 329 F CB -0.341 38.725 39.000 0.110 0.000 1.407 329 F HN -0.159 nan 8.300 nan 0.000 0.538 330 N N 2.664 121.476 118.700 0.187 0.000 2.374 330 N HA -0.043 4.697 4.740 0.000 0.000 0.298 330 N C -0.252 175.330 175.510 0.119 0.000 1.273 330 N CA 0.455 53.585 53.050 0.133 0.000 1.093 330 N CB 0.411 38.943 38.487 0.075 0.000 1.486 330 N HN 0.558 nan 8.380 nan 0.000 0.488 331 T N 1.406 116.043 114.554 0.137 0.000 2.814 331 T HA 0.195 4.545 4.350 0.000 0.000 0.297 331 T C 0.579 175.191 174.700 -0.148 0.000 0.956 331 T CA -0.563 61.542 62.100 0.008 0.000 1.123 331 T CB 0.934 69.804 68.868 0.004 0.000 0.902 331 T HN 0.368 nan 8.240 nan 0.000 0.528 332 A N 6.390 129.116 122.820 -0.157 0.000 2.491 332 A HA 0.423 4.743 4.320 0.000 0.000 0.261 332 A C -1.969 175.403 177.584 -0.352 0.000 1.101 332 A CA -1.209 50.724 52.037 -0.173 0.000 0.772 332 A CB -0.450 18.487 19.000 -0.104 0.000 1.043 332 A HN 0.509 nan 8.150 nan 0.000 0.501 333 P HA 0.168 nan 4.420 nan 0.000 0.265 333 P C -0.834 176.367 177.300 -0.164 0.000 1.187 333 P CA 0.342 63.286 63.100 -0.260 0.000 0.766 333 P CB 0.333 32.044 31.700 0.019 0.000 0.820 334 L N 3.186 124.369 121.223 -0.068 0.000 2.287 334 L HA 0.319 4.659 4.340 0.000 0.000 0.287 334 L C 1.768 178.679 176.870 0.068 0.000 1.022 334 L CA -0.566 54.274 54.840 0.001 0.000 0.814 334 L CB 1.323 43.396 42.059 0.022 0.000 1.217 334 L HN 0.438 nan 8.230 nan 0.000 0.420 335 K N 1.583 122.013 120.400 0.051 0.000 2.074 335 K HA -0.217 4.103 4.320 0.000 0.000 0.209 335 K C 2.050 178.702 176.600 0.086 0.000 1.048 335 K CA 2.122 58.455 56.287 0.076 0.000 0.926 335 K CB 0.117 32.656 32.500 0.065 0.000 0.713 335 K HN 0.803 nan 8.250 nan 0.000 0.444 336 S N 0.249 115.987 115.700 0.063 0.000 2.368 336 S HA -0.149 4.321 4.470 0.000 0.000 0.225 336 S C 2.201 176.842 174.600 0.068 0.000 1.030 336 S CA 1.081 59.318 58.200 0.062 0.000 0.999 336 S CB -0.484 62.728 63.200 0.020 0.000 0.844 336 S HN 0.416 nan 8.310 nan 0.000 0.459 337 A N 2.128 124.977 122.820 0.048 0.000 1.873 337 A HA -0.033 4.287 4.320 0.000 0.000 0.215 337 A C 2.308 179.906 177.584 0.022 0.000 1.186 337 A CA 1.328 53.378 52.037 0.021 0.000 0.616 337 A CB -0.601 18.408 19.000 0.015 0.000 0.823 337 A HN 0.510 nan 8.150 nan 0.000 0.442 338 E N 0.542 120.754 120.200 0.021 0.000 2.077 338 E HA -0.188 4.162 4.350 0.000 0.000 0.193 338 E C 1.497 177.976 176.600 -0.203 0.000 0.989 338 E CA 1.375 57.715 56.400 -0.100 0.000 0.800 338 E CB -0.436 29.285 29.700 0.035 0.000 0.746 338 E HN 0.558 nan 8.360 nan 0.000 0.452 339 D N 0.263 120.694 120.400 0.051 0.000 2.084 339 D HA -0.148 4.492 4.640 0.000 0.000 0.194 339 D C 1.831 178.166 176.300 0.059 0.000 0.990 339 D CA 0.681 54.785 54.000 0.174 0.000 0.826 339 D CB -0.532 40.432 40.800 0.273 0.000 0.971 339 D HN 0.099 nan 8.370 nan 0.000 0.453 340 F N 0.741 120.664 119.950 -0.046 0.000 2.095 340 F HA -0.310 4.218 4.527 0.000 0.000 0.298 340 F C 2.359 178.082 175.800 -0.129 0.000 1.104 340 F CA 1.316 59.272 58.000 -0.073 0.000 1.232 340 F CB -0.446 38.496 39.000 -0.096 0.000 0.987 340 F HN -0.057 nan 8.300 nan 0.000 0.475 341 Y N 0.845 121.055 120.300 -0.151 0.000 2.053 341 Y HA -0.321 4.229 4.550 0.000 0.000 0.277 341 Y C 2.568 178.216 175.900 -0.420 0.000 1.159 341 Y CA 2.461 60.383 58.100 -0.297 0.000 1.125 341 Y CB -1.391 36.844 38.460 -0.375 0.000 0.969 341 Y HN 0.292 nan 8.280 nan 0.000 0.492 342 H N -0.928 117.758 119.070 -0.641 0.000 2.456 342 H HA -0.021 4.535 4.556 0.000 0.000 0.296 342 H C 2.142 176.869 175.328 -1.003 0.000 1.079 342 H CA 0.685 56.130 56.048 -1.005 0.000 1.322 342 H CB -0.039 28.965 29.762 -1.264 0.000 1.388 342 H HN 0.450 nan 8.280 nan 0.000 0.538 343 A N 0.524 122.926 122.820 -0.697 0.000 1.984 343 A HA -0.038 4.282 4.320 0.000 0.000 0.214 343 A C 1.237 178.609 177.584 -0.354 0.000 1.173 343 A CA 0.063 51.895 52.037 -0.342 0.000 0.673 343 A CB 0.294 19.266 19.000 -0.046 0.000 0.830 343 A HN 0.203 nan 8.150 nan 0.000 0.453 344 E N 0.642 120.525 120.200 -0.528 0.000 2.316 344 E HA 0.423 4.773 4.350 0.000 0.000 0.275 344 E C -1.370 175.021 176.600 -0.348 0.000 1.029 344 E CA 0.057 56.142 56.400 -0.526 0.000 0.871 344 E CB 0.406 29.665 29.700 -0.734 0.000 1.022 344 E HN 0.420 nan 8.360 nan 0.000 0.418 345 I N 2.590 122.984 120.570 -0.294 0.000 2.499 345 I HA 0.131 4.301 4.170 0.000 0.000 0.288 345 I C -0.430 175.572 176.117 -0.191 0.000 1.048 345 I CA -0.708 60.446 61.300 -0.244 0.000 1.062 345 I CB 2.172 40.028 38.000 -0.240 0.000 1.238 345 I HN 0.245 nan 8.210 nan 0.000 0.426 346 S N 6.781 122.393 115.700 -0.146 0.000 2.438 346 S HA 0.586 5.056 4.470 0.000 0.000 0.293 346 S C -0.112 174.472 174.600 -0.027 0.000 1.141 346 S CA -0.651 57.513 58.200 -0.061 0.000 1.080 346 S CB 0.712 63.911 63.200 -0.001 0.000 0.978 346 S HN 0.328 nan 8.310 nan 0.000 0.479 347 L N 3.204 124.433 121.223 0.010 0.000 2.416 347 L HA 0.462 4.802 4.340 0.000 0.000 0.262 347 L C -2.329 174.624 176.870 0.139 0.000 1.093 347 L CA -2.770 52.085 54.840 0.026 0.000 0.801 347 L CB 0.147 42.126 42.059 -0.133 0.000 1.191 347 L HN 0.279 nan 8.230 nan 0.000 0.459 348 P HA -0.037 nan 4.420 nan 0.000 0.264 348 P C -0.925 176.475 177.300 0.167 0.000 1.193 348 P CA 0.037 63.265 63.100 0.212 0.000 0.763 348 P CB 0.311 32.107 31.700 0.160 0.000 0.810 349 C N 5.394 124.786 119.300 0.153 0.000 3.044 349 C HA 0.570 5.030 4.460 0.000 0.000 0.382 349 C C -1.401 173.635 174.990 0.076 0.000 1.071 349 C CA -0.170 58.886 59.018 0.063 0.000 1.296 349 C CB -1.192 26.637 27.740 0.149 0.000 1.730 349 C HN 0.952 nan 8.230 nan 0.000 0.513 350 H N 1.806 120.877 119.070 0.001 0.000 2.987 350 H HA 0.645 5.201 4.556 0.000 0.000 0.316 350 H C 0.355 175.671 175.328 -0.020 0.000 1.380 350 H CA -0.145 55.901 56.048 -0.004 0.000 1.160 350 H CB 0.864 30.619 29.762 -0.011 0.000 1.865 350 H HN 0.361 nan 8.280 nan 0.000 0.521 351 A N 0.541 123.444 122.820 0.137 0.000 2.131 351 A HA -0.165 4.155 4.320 0.000 0.000 0.220 351 A C 1.122 178.737 177.584 0.052 0.000 1.158 351 A CA 1.616 53.676 52.037 0.039 0.000 0.665 351 A CB -0.611 18.431 19.000 0.070 0.000 0.795 351 A HN 0.672 nan 8.150 nan 0.000 0.460 352 N N -0.696 118.139 118.700 0.225 0.000 2.270 352 N HA 0.131 4.871 4.740 0.000 0.000 0.198 352 N C -0.578 174.950 175.510 0.030 0.000 1.117 352 N CA 0.012 53.171 53.050 0.182 0.000 0.845 352 N CB 0.144 38.805 38.487 0.291 0.000 0.980 352 N HN 0.315 nan 8.380 nan 0.000 0.486 353 L N 2.368 123.420 121.223 -0.285 0.000 2.278 353 L HA 0.212 4.552 4.340 0.000 0.000 0.287 353 L C 0.170 176.896 176.870 -0.240 0.000 1.072 353 L CA -0.567 54.059 54.840 -0.358 0.000 0.819 353 L CB 0.283 41.962 42.059 -0.633 0.000 1.176 353 L HN 0.171 nan 8.230 nan 0.000 0.435 354 N N 3.216 121.821 118.700 -0.157 0.000 2.447 354 N HA 0.134 4.874 4.740 0.000 0.000 0.271 354 N C 0.830 176.231 175.510 -0.182 0.000 1.226 354 N CA -0.641 52.330 53.050 -0.132 0.000 0.980 354 N CB 0.324 38.776 38.487 -0.059 0.000 1.206 354 N HN 0.418 nan 8.380 nan 0.000 0.558 355 L N -0.265 120.867 121.223 -0.151 0.000 1.997 355 L HA -0.192 4.148 4.340 0.000 0.000 0.216 355 L C 2.128 178.900 176.870 -0.162 0.000 1.074 355 L CA 2.061 56.801 54.840 -0.166 0.000 0.763 355 L CB -1.203 40.787 42.059 -0.115 0.000 0.890 355 L HN 0.912 nan 8.230 nan 0.000 0.434 356 E N -0.982 119.153 120.200 -0.108 0.000 2.058 356 E HA -0.228 4.122 4.350 0.000 0.000 0.194 356 E C 2.006 178.539 176.600 -0.112 0.000 0.997 356 E CA 1.709 58.061 56.400 -0.079 0.000 0.801 356 E CB -0.122 29.559 29.700 -0.032 0.000 0.746 356 E HN 0.658 nan 8.360 nan 0.000 0.450 357 S N 0.242 115.854 115.700 -0.148 0.000 2.359 357 S HA -0.161 4.309 4.470 0.000 0.000 0.224 357 S C 2.115 176.459 174.600 -0.427 0.000 1.035 357 S CA 1.341 59.377 58.200 -0.274 0.000 1.018 357 S CB -0.362 62.632 63.200 -0.344 0.000 0.876 357 S HN 0.175 nan 8.310 nan 0.000 0.448 358 V N 1.970 121.613 119.914 -0.451 0.000 2.343 358 V HA -0.248 3.872 4.120 0.000 0.000 0.247 358 V C 2.535 178.343 176.094 -0.476 0.000 1.051 358 V CA 1.779 63.703 62.300 -0.626 0.000 1.036 358 V CB -0.831 30.540 31.823 -0.753 0.000 0.654 358 V HN 0.474 nan 8.190 nan 0.000 0.451 359 Q N -0.193 119.433 119.800 -0.290 0.000 2.079 359 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 359 Q C 2.253 178.273 176.000 0.033 0.000 0.974 359 Q CA 1.648 57.380 55.803 -0.120 0.000 0.840 359 Q CB -0.246 28.468 28.738 -0.039 0.000 0.898 359 Q HN 0.708 nan 8.270 nan 0.000 0.430 360 N N 0.390 119.084 118.700 -0.009 0.000 2.084 360 N HA -0.131 4.609 4.740 0.000 0.000 0.190 360 N C 1.934 177.492 175.510 0.080 0.000 1.030 360 N CA 1.059 54.147 53.050 0.063 0.000 0.849 360 N CB -0.096 38.428 38.487 0.060 0.000 1.012 360 N HN 0.212 nan 8.380 nan 0.000 0.423 361 I N 1.640 122.191 120.570 -0.031 0.000 2.127 361 I HA -0.272 3.898 4.170 0.000 0.000 0.241 361 I C 2.616 178.842 176.117 0.182 0.000 1.075 361 I CA 1.093 62.417 61.300 0.040 0.000 1.334 361 I CB -0.469 37.480 38.000 -0.084 0.000 1.040 361 I HN 0.100 nan 8.210 nan 0.000 0.405 362 A N -0.025 122.862 122.820 0.112 0.000 1.940 362 A HA -0.246 4.074 4.320 0.000 0.000 0.219 362 A C 2.205 179.892 177.584 0.171 0.000 1.176 362 A CA 1.651 53.770 52.037 0.136 0.000 0.631 362 A CB -0.935 17.844 19.000 -0.368 0.000 0.814 362 A HN 0.463 nan 8.150 nan 0.000 0.446 363 H N -0.646 118.518 119.070 0.156 0.000 2.395 363 H HA 0.002 4.558 4.556 0.000 0.000 0.299 363 H C 2.497 177.939 175.328 0.190 0.000 1.070 363 H CA 1.419 57.568 56.048 0.169 0.000 1.356 363 H CB -0.118 29.699 29.762 0.090 0.000 1.401 363 H HN 0.484 nan 8.280 nan 0.000 0.524 364 S N 0.255 116.119 115.700 0.273 0.000 2.382 364 S HA -0.101 4.369 4.470 0.000 0.000 0.228 364 S C 2.531 177.261 174.600 0.216 0.000 1.027 364 S CA 0.926 59.252 58.200 0.210 0.000 0.991 364 S CB -0.247 63.058 63.200 0.174 0.000 0.823 364 S HN 0.108 nan 8.310 nan 0.000 0.469 365 V N 2.166 122.245 119.914 0.276 0.000 2.295 365 V HA -0.170 3.950 4.120 0.000 0.000 0.246 365 V C 2.180 178.504 176.094 0.384 0.000 1.049 365 V CA 1.538 64.015 62.300 0.296 0.000 1.024 365 V CB -0.725 31.293 31.823 0.325 0.000 0.648 365 V HN 0.421 nan 8.190 nan 0.000 0.447 366 L N -0.660 120.814 121.223 0.417 0.000 1.994 366 L HA -0.197 4.143 4.340 0.000 0.000 0.208 366 L C 2.657 179.657 176.870 0.218 0.000 1.071 366 L CA 1.757 56.820 54.840 0.371 0.000 0.745 366 L CB -0.679 41.620 42.059 0.400 0.000 0.892 366 L HN 0.255 nan 8.230 nan 0.000 0.431 367 K N -0.499 120.029 120.400 0.213 0.000 2.044 367 K HA -0.196 4.124 4.320 0.000 0.000 0.210 367 K C 2.092 178.743 176.600 0.084 0.000 1.049 367 K CA 2.090 58.464 56.287 0.143 0.000 0.927 367 K CB -0.263 32.319 32.500 0.137 0.000 0.713 367 K HN 0.306 nan 8.250 nan 0.000 0.443 368 T N 0.685 115.291 114.554 0.087 0.000 2.652 368 T HA -0.149 4.201 4.350 0.000 0.000 0.267 368 T C 1.620 176.331 174.700 0.018 0.000 1.039 368 T CA 1.518 63.641 62.100 0.039 0.000 1.153 368 T CB -0.368 68.490 68.868 -0.018 0.000 0.863 368 T HN 0.131 nan 8.240 nan 0.000 0.428 369 F N 1.387 121.236 119.950 -0.168 0.000 2.134 369 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 369 F C 2.642 178.200 175.800 -0.402 0.000 1.097 369 F CA 1.422 59.157 58.000 -0.442 0.000 1.264 369 F CB -0.179 38.304 39.000 -0.862 0.000 1.001 369 F HN 0.226 nan 8.300 nan 0.000 0.479 370 E N 0.332 120.347 120.200 -0.308 0.000 2.150 370 E HA -0.204 4.146 4.350 0.000 0.000 0.193 370 E C 2.228 178.892 176.600 0.107 0.000 0.985 370 E CA 1.305 57.669 56.400 -0.059 0.000 0.814 370 E CB -0.189 29.570 29.700 0.097 0.000 0.752 370 E HN 0.417 nan 8.360 nan 0.000 0.466 371 S N 0.122 115.856 115.700 0.058 0.000 2.400 371 S HA -0.150 4.320 4.470 0.000 0.000 0.232 371 S C 0.894 175.438 174.600 -0.094 0.000 1.025 371 S CA 0.549 58.721 58.200 -0.047 0.000 0.993 371 S CB -0.626 62.476 63.200 -0.162 0.000 0.808 371 S HN 0.234 nan 8.310 nan 0.000 0.478 372 F N 3.685 123.677 119.950 0.070 0.000 2.626 372 F HA 0.370 4.897 4.527 0.000 0.000 0.353 372 F C 0.583 176.497 175.800 0.191 0.000 1.230 372 F CA -0.774 57.306 58.000 0.134 0.000 1.298 372 F CB -0.331 38.789 39.000 0.200 0.000 1.670 372 F HN 0.005 nan 8.300 nan 0.000 0.633 373 K N 3.741 124.272 120.400 0.220 0.000 2.511 373 K HA 0.169 4.489 4.320 0.000 0.000 0.280 373 K C 0.808 177.492 176.600 0.140 0.000 1.008 373 K CA -0.071 56.326 56.287 0.182 0.000 1.050 373 K CB 0.476 33.038 32.500 0.105 0.000 0.889 373 K HN 0.672 nan 8.250 nan 0.000 0.484 374 I N 0.000 120.635 120.570 0.108 0.000 2.984 374 I HA 0.000 4.170 4.170 0.000 0.000 0.288 374 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 374 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 374 I HN 0.000 nan 8.210 nan 0.000 0.494