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 3jsk_1_B DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXXKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.897 174.900 -0.006 0.000 0.946 35 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 36 L N 1.197 122.416 121.223 -0.006 0.000 2.466 36 L HA 0.452 4.792 4.340 0.000 0.000 0.257 36 L C 1.427 178.294 176.870 -0.005 0.000 1.189 36 L CA -0.422 54.414 54.840 -0.006 0.000 0.813 36 L CB 1.196 43.250 42.059 -0.008 0.000 1.118 36 L HN 0.737 nan 8.230 nan 0.000 0.471 37 S N 0.082 115.780 115.700 -0.003 0.000 2.580 37 S HA 0.141 4.611 4.470 0.000 0.000 0.274 37 S C 0.714 175.312 174.600 -0.002 0.000 1.329 37 S CA -0.702 57.497 58.200 -0.002 0.000 1.036 37 S CB 1.197 64.398 63.200 0.001 0.000 0.919 37 S HN 0.573 nan 8.310 nan 0.000 0.515 38 K N 1.817 122.216 120.400 -0.002 0.000 2.074 38 K HA -0.085 4.235 4.320 0.000 0.000 0.209 38 K C -0.937 175.662 176.600 -0.001 0.000 1.048 38 K CA 1.762 58.048 56.287 -0.002 0.000 0.926 38 K CB -1.401 31.098 32.500 -0.001 0.000 0.713 38 K HN 0.503 nan 8.250 nan 0.000 0.444 39 P HA -0.187 nan 4.420 nan 0.000 0.215 39 P C 1.286 178.587 177.300 0.001 0.000 1.157 39 P CA 0.940 64.042 63.100 0.003 0.000 0.868 39 P CB 0.100 31.803 31.700 0.006 0.000 0.788 40 L N -1.353 119.870 121.223 -0.001 0.000 2.201 40 L HA -0.057 4.283 4.340 0.000 0.000 0.212 40 L C 2.058 178.920 176.870 -0.013 0.000 1.105 40 L CA 1.559 56.395 54.840 -0.006 0.000 0.775 40 L CB -1.142 40.913 42.059 -0.006 0.000 0.913 40 L HN -0.106 nan 8.230 nan 0.000 0.440 41 L N -1.081 120.136 121.223 -0.010 0.000 2.156 41 L HA -0.122 4.218 4.340 0.000 0.000 0.208 41 L C 2.215 179.078 176.870 -0.012 0.000 1.095 41 L CA 0.922 55.755 54.840 -0.012 0.000 0.770 41 L CB -0.314 41.739 42.059 -0.009 0.000 0.914 41 L HN 0.313 nan 8.230 nan 0.000 0.439 42 E N -0.366 119.830 120.200 -0.007 0.000 2.358 42 E HA -0.165 4.185 4.350 0.000 0.000 0.195 42 E C 1.873 178.471 176.600 -0.003 0.000 1.010 42 E CA 0.449 56.846 56.400 -0.004 0.000 0.856 42 E CB 0.225 29.924 29.700 -0.001 0.000 0.795 42 E HN 0.269 nan 8.360 nan 0.000 0.504 43 L N 0.101 121.319 121.223 -0.007 0.000 2.168 43 L HA 0.024 4.364 4.340 0.000 0.000 0.203 43 L C 2.018 178.866 176.870 -0.037 0.000 1.078 43 L CA 1.221 56.056 54.840 -0.007 0.000 0.780 43 L CB -0.112 41.943 42.059 -0.006 0.000 0.939 43 L HN 0.067 nan 8.230 nan 0.000 0.451 44 M N 0.047 119.618 119.600 -0.050 0.000 2.103 44 M HA -0.238 4.242 4.480 0.000 0.000 0.255 44 M C -0.316 175.948 176.300 -0.059 0.000 1.074 44 M CA 2.521 57.780 55.300 -0.068 0.000 1.090 44 M CB -1.666 30.904 32.600 -0.050 0.000 1.325 44 M HN 0.188 nan 8.290 nan 0.000 0.403 45 P HA -0.084 nan 4.420 nan 0.000 0.222 45 P C 1.152 178.441 177.300 -0.018 0.000 1.147 45 P CA 1.204 64.290 63.100 -0.024 0.000 0.790 45 P CB -0.161 31.532 31.700 -0.013 0.000 0.780 46 T N -0.430 114.117 114.554 -0.011 0.000 2.904 46 T HA 0.020 4.370 4.350 0.000 0.000 0.267 46 T C 0.783 175.492 174.700 0.015 0.000 1.059 46 T CA 0.389 62.505 62.100 0.027 0.000 1.137 46 T CB -0.600 68.314 68.868 0.076 0.000 0.879 46 T HN 0.032 nan 8.240 nan 0.000 0.467 47 L N 1.394 122.551 121.223 -0.109 0.000 2.513 47 L HA 0.352 4.692 4.340 0.000 0.000 0.272 47 L C 1.538 178.351 176.870 -0.096 0.000 1.187 47 L CA 0.318 55.019 54.840 -0.232 0.000 0.895 47 L CB -0.052 41.807 42.059 -0.333 0.000 1.147 47 L HN 0.447 nan 8.230 nan 0.000 0.483 48 G N 1.709 110.481 108.800 -0.047 0.000 2.144 48 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 48 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 48 G C 0.134 175.049 174.900 0.026 0.000 0.988 48 G CA 0.062 45.159 45.100 -0.006 0.000 0.659 48 G HN 0.868 nan 8.290 nan 0.000 0.522 49 T N -3.420 111.168 114.554 0.057 0.000 2.883 49 T HA 0.600 4.950 4.350 0.000 0.000 0.296 49 T C 0.498 175.244 174.700 0.076 0.000 1.117 49 T CA 0.188 62.320 62.100 0.054 0.000 1.006 49 T CB 1.916 70.808 68.868 0.039 0.000 1.191 49 T HN -0.173 nan 8.240 nan 0.000 0.508 50 D N 0.705 121.132 120.400 0.046 0.000 2.311 50 D HA -0.056 4.584 4.640 0.000 0.000 0.212 50 D C 2.141 178.453 176.300 0.021 0.000 0.972 50 D CA 1.335 55.354 54.000 0.032 0.000 0.887 50 D CB -0.381 40.428 40.800 0.015 0.000 0.915 50 D HN 0.753 nan 8.370 nan 0.000 0.497 51 A N 0.460 123.301 122.820 0.035 0.000 2.015 51 A HA -0.095 4.225 4.320 0.000 0.000 0.219 51 A C 0.946 178.543 177.584 0.021 0.000 1.163 51 A CA 0.269 52.319 52.037 0.022 0.000 0.646 51 A CB -0.410 18.609 19.000 0.032 0.000 0.806 51 A HN 0.197 nan 8.150 nan 0.000 0.448 52 F N 0.057 119.967 119.950 -0.066 0.000 2.385 52 F HA 0.556 5.083 4.527 0.000 0.000 0.336 52 F C 0.106 175.841 175.800 -0.109 0.000 1.100 52 F CA 0.452 58.385 58.000 -0.111 0.000 1.116 52 F CB 1.391 40.313 39.000 -0.130 0.000 1.166 52 F HN -0.049 nan 8.300 nan 0.000 0.511 53 T N 5.808 119.449 114.554 -1.521 0.000 3.128 53 T HA 0.349 4.699 4.350 0.000 0.000 0.363 53 T C -1.232 172.830 174.700 -1.064 0.000 1.610 53 T CA -0.575 60.910 62.100 -1.025 0.000 1.126 53 T CB 0.107 68.744 68.868 -0.384 0.000 1.416 53 T HN 0.399 nan 8.240 nan 0.000 0.480 54 F N 2.177 121.796 119.950 -0.551 0.000 2.380 54 F HA 0.535 5.062 4.527 0.000 0.000 0.325 54 F C 1.582 177.281 175.800 -0.169 0.000 1.136 54 F CA -0.086 57.754 58.000 -0.267 0.000 1.171 54 F CB 1.034 39.986 39.000 -0.081 0.000 1.230 54 F HN 0.449 nan 8.300 nan 0.000 0.554 55 S N 1.712 117.477 115.700 0.110 0.000 2.579 55 S HA 0.196 4.666 4.470 0.000 0.000 0.275 55 S C -2.170 172.461 174.600 0.052 0.000 1.345 55 S CA -1.000 57.227 58.200 0.045 0.000 1.031 55 S CB 0.132 63.360 63.200 0.046 0.000 0.892 55 S HN 0.279 nan 8.310 nan 0.000 0.529 56 P HA 0.348 nan 4.420 nan 0.000 0.266 56 P C -0.882 176.426 177.300 0.014 0.000 1.193 56 P CA -0.098 63.010 63.100 0.014 0.000 0.770 56 P CB 0.320 32.022 31.700 0.004 0.000 0.836 57 I N 0.940 121.513 120.570 0.005 0.000 2.842 57 I HA 0.466 4.636 4.170 0.000 0.000 0.297 57 I C -1.242 174.870 176.117 -0.007 0.000 1.380 57 I CA -0.942 60.357 61.300 -0.002 0.000 1.018 57 I CB 2.248 40.241 38.000 -0.012 0.000 1.311 57 I HN 0.126 nan 8.210 nan 0.000 0.439 58 R N 3.864 124.359 120.500 -0.007 0.000 2.494 58 R HA 0.561 4.901 4.340 0.000 0.000 0.305 58 R C 0.427 176.720 176.300 -0.011 0.000 0.959 58 R CA -0.166 55.929 56.100 -0.008 0.000 0.864 58 R CB 1.364 31.662 30.300 -0.004 0.000 1.159 58 R HN 0.643 nan 8.270 nan 0.000 0.446 59 E N 0.943 121.134 120.200 -0.015 0.000 2.130 59 E HA -0.231 4.119 4.350 0.000 0.000 0.196 59 E C 1.311 177.903 176.600 -0.013 0.000 0.998 59 E CA 2.328 58.717 56.400 -0.018 0.000 0.806 59 E CB 0.016 29.703 29.700 -0.021 0.000 0.738 59 E HN 0.792 nan 8.360 nan 0.000 0.459 60 S N -0.489 115.206 115.700 -0.009 0.000 2.419 60 S HA -0.175 4.295 4.470 0.000 0.000 0.233 60 S C 2.008 176.608 174.600 0.001 0.000 1.016 60 S CA 1.475 59.673 58.200 -0.004 0.000 0.974 60 S CB -0.624 62.574 63.200 -0.003 0.000 0.786 60 S HN 0.168 nan 8.310 nan 0.000 0.492 61 T N 2.523 117.077 114.554 0.000 0.000 2.674 61 T HA -0.035 4.315 4.350 0.000 0.000 0.265 61 T C 1.944 176.648 174.700 0.007 0.000 1.039 61 T CA 1.500 63.603 62.100 0.005 0.000 1.150 61 T CB -0.639 68.232 68.868 0.004 0.000 0.864 61 T HN 0.309 nan 8.240 nan 0.000 0.427 62 V N 1.302 121.215 119.914 -0.002 0.000 2.255 62 V HA -0.192 3.928 4.120 0.000 0.000 0.247 62 V C 2.720 178.815 176.094 0.003 0.000 1.051 62 V CA 2.062 64.360 62.300 -0.004 0.000 1.018 62 V CB -0.996 30.815 31.823 -0.019 0.000 0.641 62 V HN 0.504 nan 8.190 nan 0.000 0.445 63 S N -0.293 115.407 115.700 -0.001 0.000 2.359 63 S HA -0.277 4.193 4.470 0.000 0.000 0.223 63 S C 2.193 176.808 174.600 0.024 0.000 1.039 63 S CA 2.095 60.298 58.200 0.004 0.000 1.042 63 S CB -0.287 62.912 63.200 -0.002 0.000 0.915 63 S HN 0.558 nan 8.310 nan 0.000 0.439 64 R N 0.595 121.110 120.500 0.025 0.000 2.120 64 R HA 0.004 4.344 4.340 0.000 0.000 0.234 64 R C 2.597 178.930 176.300 0.056 0.000 1.123 64 R CA 1.220 57.344 56.100 0.039 0.000 0.975 64 R CB -0.550 29.767 30.300 0.029 0.000 0.866 64 R HN 0.515 nan 8.270 nan 0.000 0.446 65 A N 0.730 123.577 122.820 0.045 0.000 1.933 65 A HA -0.172 4.148 4.320 0.000 0.000 0.218 65 A C 2.089 179.716 177.584 0.072 0.000 1.175 65 A CA 1.395 53.463 52.037 0.052 0.000 0.628 65 A CB -0.311 18.710 19.000 0.035 0.000 0.814 65 A HN 0.191 nan 8.150 nan 0.000 0.444 66 M N -0.588 119.052 119.600 0.066 0.000 2.134 66 M HA -0.082 4.398 4.480 0.000 0.000 0.262 66 M C 2.525 178.915 176.300 0.150 0.000 1.076 66 M CA 1.859 57.210 55.300 0.085 0.000 1.143 66 M CB -0.826 31.796 32.600 0.037 0.000 1.346 66 M HN 0.624 nan 8.290 nan 0.000 0.421 67 T N -0.754 113.881 114.554 0.134 0.000 2.652 67 T HA -0.200 4.150 4.350 0.000 0.000 0.267 67 T C 1.884 176.738 174.700 0.257 0.000 1.039 67 T CA 1.487 63.705 62.100 0.196 0.000 1.153 67 T CB -0.627 68.317 68.868 0.127 0.000 0.863 67 T HN 0.301 nan 8.240 nan 0.000 0.428 68 R N 1.038 121.652 120.500 0.190 0.000 2.113 68 R HA -0.115 4.225 4.340 0.000 0.000 0.244 68 R C 2.923 179.385 176.300 0.270 0.000 1.142 68 R CA 1.700 57.931 56.100 0.218 0.000 0.953 68 R CB -0.172 30.212 30.300 0.139 0.000 0.860 68 R HN 0.453 nan 8.270 nan 0.000 0.438 69 R N -1.417 119.208 120.500 0.207 0.000 2.075 69 R HA -0.159 4.181 4.340 0.000 0.000 0.232 69 R C 2.228 178.647 176.300 0.199 0.000 1.126 69 R CA 1.524 57.727 56.100 0.171 0.000 0.963 69 R CB -0.473 29.907 30.300 0.135 0.000 0.858 69 R HN 0.305 nan 8.270 nan 0.000 0.435 70 Y N 0.781 121.170 120.300 0.148 0.000 2.181 70 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 70 Y C 2.051 178.078 175.900 0.210 0.000 1.146 70 Y CA 1.497 59.703 58.100 0.177 0.000 1.164 70 Y CB -0.439 38.146 38.460 0.208 0.000 0.982 70 Y HN 0.035 nan 8.280 nan 0.000 0.515 71 F N 0.285 120.340 119.950 0.175 0.000 2.134 71 F HA -0.173 4.354 4.527 0.000 0.000 0.299 71 F C 2.236 178.065 175.800 0.049 0.000 1.097 71 F CA 1.641 59.698 58.000 0.095 0.000 1.264 71 F CB -0.788 38.277 39.000 0.108 0.000 1.001 71 F HN 0.030 nan 8.300 nan 0.000 0.479 72 A N 0.948 123.594 122.820 -0.290 0.000 1.869 72 A HA -0.279 4.041 4.320 0.000 0.000 0.218 72 A C 2.025 179.428 177.584 -0.301 0.000 1.203 72 A CA 2.289 54.092 52.037 -0.392 0.000 0.638 72 A CB -1.318 17.641 19.000 -0.068 0.000 0.831 72 A HN 0.546 nan 8.150 nan 0.000 0.450 73 D N -0.445 119.865 120.400 -0.151 0.000 2.106 73 D HA -0.158 4.482 4.640 0.000 0.000 0.191 73 D C 1.838 178.175 176.300 0.061 0.000 0.997 73 D CA 1.392 55.361 54.000 -0.051 0.000 0.834 73 D CB -0.648 39.996 40.800 -0.259 0.000 0.956 73 D HN 0.271 nan 8.370 nan 0.000 0.448 74 L N 1.199 122.357 121.223 -0.108 0.000 2.043 74 L HA -0.203 4.137 4.340 0.000 0.000 0.212 74 L C 1.846 178.645 176.870 -0.117 0.000 1.075 74 L CA 1.758 56.524 54.840 -0.123 0.000 0.752 74 L CB -0.656 41.302 42.059 -0.167 0.000 0.891 74 L HN -0.065 nan 8.230 nan 0.000 0.432 75 D N -1.108 119.118 120.400 -0.290 0.000 2.085 75 D HA -0.119 4.521 4.640 0.000 0.000 0.199 75 D C 2.121 178.336 176.300 -0.141 0.000 0.981 75 D CA 1.400 55.226 54.000 -0.290 0.000 0.834 75 D CB -0.061 40.324 40.800 -0.692 0.000 0.992 75 D HN 0.292 nan 8.370 nan 0.000 0.457 76 A N -0.525 122.219 122.820 -0.128 0.000 2.024 76 A HA -0.177 4.143 4.320 0.000 0.000 0.220 76 A C 1.844 179.353 177.584 -0.126 0.000 1.164 76 A CA 1.351 53.325 52.037 -0.105 0.000 0.643 76 A CB -0.769 18.168 19.000 -0.105 0.000 0.806 76 A HN 0.500 nan 8.150 nan 0.000 0.451 77 H N -1.477 117.582 119.070 -0.018 0.000 2.551 77 H HA 0.317 4.873 4.556 0.000 0.000 0.271 77 H C 2.142 177.469 175.328 -0.001 0.000 0.984 77 H CA 0.519 56.592 56.048 0.043 0.000 1.164 77 H CB 0.170 30.061 29.762 0.214 0.000 1.437 77 H HN 0.561 nan 8.280 nan 0.000 0.550 78 A N 1.111 123.955 122.820 0.040 0.000 2.070 78 A HA -0.139 4.181 4.320 0.000 0.000 0.220 78 A C 0.909 178.490 177.584 -0.006 0.000 1.159 78 A CA 1.189 53.221 52.037 -0.009 0.000 0.656 78 A CB 0.043 19.026 19.000 -0.027 0.000 0.800 78 A HN 0.212 nan 8.150 nan 0.000 0.453 79 E N -0.745 119.450 120.200 -0.009 0.000 2.460 79 E HA 0.431 4.781 4.350 0.000 0.000 0.249 79 E C -0.507 176.079 176.600 -0.023 0.000 0.962 79 E CA -0.098 56.295 56.400 -0.013 0.000 0.787 79 E CB 0.880 30.568 29.700 -0.020 0.000 1.341 79 E HN 0.150 nan 8.360 nan 0.000 0.407 80 T N 1.646 116.205 114.554 0.007 0.000 2.938 80 T HA 0.289 4.639 4.350 0.000 0.000 0.285 80 T C 0.333 175.069 174.700 0.060 0.000 1.028 80 T CA -0.495 61.607 62.100 0.004 0.000 1.005 80 T CB 0.980 69.889 68.868 0.068 0.000 1.157 80 T HN 0.308 nan 8.240 nan 0.000 0.550 81 D N 0.588 121.042 120.400 0.091 0.000 2.144 81 D HA 0.228 4.868 4.640 0.000 0.000 0.207 81 D C 0.365 176.835 176.300 0.284 0.000 0.970 81 D CA 1.078 55.221 54.000 0.239 0.000 0.853 81 D CB 0.392 41.303 40.800 0.185 0.000 1.007 81 D HN 0.444 nan 8.370 nan 0.000 0.469 82 I N 0.941 121.613 120.570 0.171 0.000 2.569 82 I HA 0.200 4.370 4.170 0.000 0.000 0.290 82 I C -0.908 175.282 176.117 0.122 0.000 1.088 82 I CA -0.751 60.642 61.300 0.156 0.000 1.047 82 I CB 3.215 41.292 38.000 0.129 0.000 1.237 82 I HN -0.358 nan 8.210 nan 0.000 0.421 83 V N 6.793 126.774 119.914 0.112 0.000 2.483 83 V HA 0.506 4.626 4.120 0.000 0.000 0.295 83 V C -0.149 176.001 176.094 0.094 0.000 1.035 83 V CA -0.470 61.895 62.300 0.107 0.000 0.896 83 V CB 2.244 34.123 31.823 0.092 0.000 0.986 83 V HN 0.451 nan 8.190 nan 0.000 0.447 84 I N 4.661 125.286 120.570 0.093 0.000 2.411 84 I HA 0.374 4.544 4.170 0.000 0.000 0.284 84 I C -0.611 175.553 176.117 0.079 0.000 1.012 84 I CA -0.690 60.660 61.300 0.083 0.000 1.119 84 I CB 1.955 40.003 38.000 0.079 0.000 1.261 84 I HN 0.267 nan 8.210 nan 0.000 0.448 85 V N 5.300 125.258 119.914 0.074 0.000 2.432 85 V HA 0.685 4.805 4.120 0.000 0.000 0.275 85 V C 0.636 176.769 176.094 0.066 0.000 1.043 85 V CA -0.358 61.980 62.300 0.062 0.000 0.925 85 V CB 0.787 32.648 31.823 0.063 0.000 0.985 85 V HN 1.047 nan 8.190 nan 0.000 0.466 86 G N 4.146 112.982 108.800 0.060 0.000 3.405 86 G HA2 0.209 4.169 3.960 0.000 0.000 0.676 86 G HA3 0.209 4.169 3.960 0.000 0.000 0.676 86 G C -0.130 174.812 174.900 0.070 0.000 1.039 86 G CA -0.323 44.816 45.100 0.065 0.000 0.855 86 G HN 1.613 nan 8.290 nan 0.000 0.443 87 A N 2.238 125.102 122.820 0.074 0.000 3.245 87 A HA 0.786 5.106 4.320 0.000 0.000 0.282 87 A C 1.315 178.936 177.584 0.061 0.000 1.417 87 A CA 1.021 53.100 52.037 0.071 0.000 1.149 87 A CB -0.164 18.882 19.000 0.076 0.000 1.155 87 A HN 2.009 nan 8.150 nan 0.000 0.602 88 G N -0.135 108.703 108.800 0.063 0.000 2.641 88 G HA2 0.382 4.342 3.960 0.000 0.000 0.239 88 G HA3 0.382 4.342 3.960 0.000 0.000 0.239 88 G C 1.304 176.249 174.900 0.074 0.000 1.402 88 G CA 0.447 45.581 45.100 0.057 0.000 1.046 88 G HN 0.700 nan 8.290 nan 0.000 0.565 89 S N -1.340 114.437 115.700 0.128 0.000 2.359 89 S HA -0.253 4.217 4.470 0.000 0.000 0.224 89 S C 2.380 177.097 174.600 0.194 0.000 1.035 89 S CA 1.682 60.026 58.200 0.241 0.000 1.018 89 S CB -1.125 62.273 63.200 0.330 0.000 0.876 89 S HN 0.643 nan 8.310 nan 0.000 0.448 90 C N 2.333 121.707 119.300 0.125 0.000 2.453 90 C HA 0.187 4.648 4.460 0.000 0.000 0.277 90 C C 3.045 178.074 174.990 0.066 0.000 1.262 90 C CA 0.762 59.822 59.018 0.071 0.000 1.718 90 C CB -1.810 25.960 27.740 0.050 0.000 2.031 90 C HN 0.669 nan 8.230 nan 0.000 0.480 91 G N 0.388 109.232 108.800 0.074 0.000 2.418 91 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 91 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 91 G C 1.642 176.592 174.900 0.083 0.000 1.158 91 G CA 1.008 46.152 45.100 0.073 0.000 0.771 91 G HN 0.589 nan 8.290 nan 0.000 0.545 92 L N 0.711 121.986 121.223 0.087 0.000 2.056 92 L HA -0.063 4.277 4.340 0.000 0.000 0.207 92 L C 3.161 180.126 176.870 0.159 0.000 1.078 92 L CA 1.140 56.035 54.840 0.092 0.000 0.749 92 L CB -0.324 41.755 42.059 0.034 0.000 0.901 92 L HN 0.169 nan 8.230 nan 0.000 0.433 93 S N -0.111 115.689 115.700 0.167 0.000 2.399 93 S HA -0.140 4.330 4.470 0.000 0.000 0.231 93 S C 2.105 176.798 174.600 0.156 0.000 1.022 93 S CA 1.145 59.456 58.200 0.185 0.000 0.983 93 S CB -0.181 62.953 63.200 -0.110 0.000 0.803 93 S HN 0.504 nan 8.310 nan 0.000 0.480 94 A N 1.531 124.412 122.820 0.101 0.000 1.874 94 A HA 0.331 4.651 4.320 0.000 0.000 0.214 94 A C 2.363 180.021 177.584 0.123 0.000 1.189 94 A CA 1.278 53.371 52.037 0.092 0.000 0.615 94 A CB -1.087 17.952 19.000 0.065 0.000 0.830 94 A HN 0.483 nan 8.150 nan 0.000 0.443 95 A N -1.329 121.567 122.820 0.125 0.000 1.978 95 A HA -0.143 4.177 4.320 0.000 0.000 0.220 95 A C 2.093 179.752 177.584 0.125 0.000 1.170 95 A CA 1.787 53.888 52.037 0.106 0.000 0.636 95 A CB -0.768 18.289 19.000 0.096 0.000 0.810 95 A HN 0.748 nan 8.150 nan 0.000 0.448 96 Y N 0.456 120.809 120.300 0.089 0.000 2.092 96 Y HA -0.153 4.397 4.550 0.000 0.000 0.282 96 Y C 2.400 178.364 175.900 0.107 0.000 1.126 96 Y CA 2.087 60.249 58.100 0.103 0.000 1.111 96 Y CB -0.539 38.028 38.460 0.179 0.000 0.987 96 Y HN 0.047 nan 8.280 nan 0.000 0.489 97 V N 0.535 120.604 119.914 0.259 0.000 2.252 97 V HA -0.343 3.777 4.120 0.000 0.000 0.249 97 V C 2.415 178.503 176.094 -0.010 0.000 1.056 97 V CA 2.034 64.414 62.300 0.134 0.000 1.022 97 V CB -1.160 30.795 31.823 0.219 0.000 0.641 97 V HN 0.503 nan 8.190 nan 0.000 0.445 98 L N 1.117 122.352 121.223 0.019 0.000 2.012 98 L HA -0.197 4.143 4.340 0.000 0.000 0.210 98 L C 2.726 179.554 176.870 -0.070 0.000 1.073 98 L CA 2.644 57.475 54.840 -0.015 0.000 0.748 98 L CB -0.748 41.316 42.059 0.008 0.000 0.891 98 L HN 0.557 nan 8.230 nan 0.000 0.431 99 S N -3.197 112.449 115.700 -0.089 0.000 2.453 99 S HA -0.135 4.335 4.470 0.000 0.000 0.231 99 S C 1.786 176.294 174.600 -0.152 0.000 1.005 99 S CA 1.292 59.427 58.200 -0.109 0.000 0.949 99 S CB -0.826 62.320 63.200 -0.091 0.000 0.774 99 S HN 0.518 nan 8.310 nan 0.000 0.510 100 T N 2.628 117.047 114.554 -0.225 0.000 2.851 100 T HA 0.235 4.585 4.350 0.000 0.000 0.262 100 T C 1.648 176.268 174.700 -0.133 0.000 1.043 100 T CA 1.121 63.080 62.100 -0.236 0.000 1.140 100 T CB -0.349 68.284 68.868 -0.392 0.000 0.872 100 T HN 0.313 nan 8.240 nan 0.000 0.446 101 L N 0.007 121.170 121.223 -0.101 0.000 2.240 101 L HA 0.120 4.460 4.340 0.000 0.000 0.211 101 L C 1.145 177.971 176.870 -0.074 0.000 1.106 101 L CA 0.742 55.546 54.840 -0.060 0.000 0.793 101 L CB 0.045 42.090 42.059 -0.023 0.000 0.927 101 L HN -0.049 nan 8.230 nan 0.000 0.446 102 R N -0.565 119.876 120.500 -0.097 0.000 2.748 102 R HA 0.236 4.576 4.340 0.000 0.000 0.283 102 R C -2.024 174.206 176.300 -0.116 0.000 1.507 102 R CA -1.654 54.374 56.100 -0.120 0.000 1.666 102 R CB 0.215 30.413 30.300 -0.170 0.000 1.237 102 R HN -0.039 nan 8.270 nan 0.000 0.633 103 P HA -0.159 nan 4.420 nan 0.000 0.226 103 P C 0.845 178.096 177.300 -0.082 0.000 1.146 103 P CA 1.166 64.217 63.100 -0.082 0.000 0.773 103 P CB 0.262 31.922 31.700 -0.067 0.000 0.772 104 D N -1.299 119.044 120.400 -0.095 0.000 2.323 104 D HA -0.060 4.580 4.640 0.000 0.000 0.209 104 D C 0.560 176.789 176.300 -0.118 0.000 0.973 104 D CA 0.472 54.415 54.000 -0.094 0.000 0.874 104 D CB -0.211 40.533 40.800 -0.093 0.000 0.930 104 D HN 0.199 nan 8.370 nan 0.000 0.521 105 L N 0.829 121.958 121.223 -0.157 0.000 2.343 105 L HA 0.376 4.716 4.340 0.000 0.000 0.275 105 L C 0.620 177.425 176.870 -0.109 0.000 1.056 105 L CA -0.993 53.739 54.840 -0.180 0.000 0.804 105 L CB 1.829 43.703 42.059 -0.309 0.000 1.203 105 L HN -0.149 nan 8.230 nan 0.000 0.440 106 R N 3.195 123.645 120.500 -0.082 0.000 2.254 106 R HA 0.542 4.882 4.340 0.000 0.000 0.318 106 R C -1.119 175.180 176.300 -0.002 0.000 1.031 106 R CA -0.357 55.703 56.100 -0.066 0.000 0.905 106 R CB 0.657 30.869 30.300 -0.148 0.000 1.050 106 R HN 0.589 nan 8.270 nan 0.000 0.456 107 I N 4.260 124.857 120.570 0.045 0.000 2.382 107 I HA 0.193 4.363 4.170 0.000 0.000 0.285 107 I C -0.453 175.754 176.117 0.149 0.000 1.007 107 I CA -0.656 60.692 61.300 0.079 0.000 1.142 107 I CB 2.193 40.215 38.000 0.037 0.000 1.289 107 I HN 0.606 nan 8.210 nan 0.000 0.453 108 T N 7.320 121.989 114.554 0.192 0.000 2.781 108 T HA 0.500 4.850 4.350 0.000 0.000 0.305 108 T C 0.117 174.908 174.700 0.151 0.000 1.001 108 T CA -0.253 61.980 62.100 0.222 0.000 0.950 108 T CB 0.233 69.327 68.868 0.377 0.000 0.955 108 T HN 0.279 nan 8.240 nan 0.000 0.471 109 I N 3.508 124.133 120.570 0.091 0.000 2.312 109 I HA 0.290 4.460 4.170 0.000 0.000 0.291 109 I C -0.138 176.065 176.117 0.143 0.000 1.031 109 I CA -0.806 60.551 61.300 0.094 0.000 1.293 109 I CB 1.125 39.160 38.000 0.058 0.000 1.403 109 I HN 0.239 nan 8.210 nan 0.000 0.484 110 V N 5.712 125.705 119.914 0.133 0.000 2.311 110 V HA 0.256 4.376 4.120 0.000 0.000 0.275 110 V C -0.054 176.094 176.094 0.090 0.000 1.022 110 V CA -0.509 61.869 62.300 0.130 0.000 0.830 110 V CB 1.124 32.984 31.823 0.061 0.000 1.012 110 V HN 0.677 nan 8.190 nan 0.000 0.452 111 E N 4.339 124.607 120.200 0.113 0.000 2.145 111 E HA 0.682 5.032 4.350 0.000 0.000 0.270 111 E C 0.732 177.390 176.600 0.097 0.000 0.906 111 E CA 0.033 56.491 56.400 0.097 0.000 0.761 111 E CB 1.826 31.593 29.700 0.110 0.000 1.116 111 E HN 0.553 nan 8.360 nan 0.000 0.408 112 A N 4.148 127.008 122.820 0.068 0.000 1.865 112 A HA 0.070 4.390 4.320 0.000 0.000 0.217 112 A C 1.376 179.012 177.584 0.087 0.000 1.191 112 A CA 1.444 53.519 52.037 0.063 0.000 0.623 112 A CB -1.298 17.722 19.000 0.034 0.000 0.826 112 A HN 0.671 nan 8.150 nan 0.000 0.444 113 G N -1.841 107.014 108.800 0.091 0.000 2.636 113 G HA2 0.337 4.297 3.960 0.000 0.000 0.246 113 G HA3 0.337 4.297 3.960 0.000 0.000 0.246 113 G C 0.894 175.853 174.900 0.099 0.000 1.216 113 G CA 0.114 45.270 45.100 0.092 0.000 0.854 113 G HN 0.219 nan 8.290 nan 0.000 0.572 114 V N 1.347 121.306 119.914 0.075 0.000 2.307 114 V HA 0.036 4.156 4.120 0.000 0.000 0.245 114 V C 2.022 178.162 176.094 0.077 0.000 1.045 114 V CA 1.979 64.317 62.300 0.064 0.000 1.024 114 V CB -0.891 30.947 31.823 0.024 0.000 0.651 114 V HN 0.846 nan 8.190 nan 0.000 0.449 115 A N 2.023 124.889 122.820 0.076 0.000 2.289 115 A HA 0.610 4.930 4.320 0.000 0.000 0.298 115 A C -1.995 175.726 177.584 0.228 0.000 1.208 115 A CA -1.194 50.912 52.037 0.115 0.000 0.845 115 A CB 0.107 19.117 19.000 0.017 0.000 1.125 115 A HN 0.324 nan 8.150 nan 0.000 0.517 116 P HA 0.539 nan 4.420 nan 0.000 0.282 116 P C 0.666 178.194 177.300 0.381 0.000 1.287 116 P CA 0.737 63.990 63.100 0.255 0.000 0.792 116 P CB 1.162 32.965 31.700 0.172 0.000 1.163 117 G N -2.422 106.467 108.800 0.148 0.000 2.231 117 G HA2 0.016 3.976 3.960 0.000 0.000 0.206 117 G HA3 0.016 3.976 3.960 0.000 0.000 0.206 117 G C 0.684 175.528 174.900 -0.094 0.000 0.996 117 G CA 0.312 45.322 45.100 -0.150 0.000 0.645 117 G HN 0.904 nan 8.290 nan 0.000 0.498 118 G N -0.006 108.865 108.800 0.119 0.000 2.627 118 G HA2 0.170 4.130 3.960 0.000 0.000 0.312 118 G HA3 0.170 4.130 3.960 0.000 0.000 0.312 118 G C 1.238 176.233 174.900 0.159 0.000 1.299 118 G CA 1.509 46.685 45.100 0.125 0.000 0.989 118 G HN 1.940 nan 8.290 nan 0.000 0.547 119 G N -0.409 108.475 108.800 0.141 0.000 3.709 119 G HA2 0.629 4.589 3.960 0.000 0.000 0.272 119 G HA3 0.629 4.589 3.960 0.000 0.000 0.272 119 G C 0.506 175.558 174.900 0.253 0.000 1.259 119 G CA 1.072 46.286 45.100 0.191 0.000 1.512 119 G HN 1.770 nan 8.290 nan 0.000 0.625 120 A N -0.598 122.276 122.820 0.089 0.000 2.631 120 A HA 0.442 4.762 4.320 0.000 0.000 0.294 120 A C 0.711 178.184 177.584 -0.185 0.000 1.156 120 A CA -0.617 51.405 52.037 -0.025 0.000 0.963 120 A CB -0.141 18.796 19.000 -0.105 0.000 1.202 120 A HN 0.520 nan 8.150 nan 0.000 0.523 121 W N -0.450 120.936 121.300 0.143 0.000 3.177 121 W HA 0.524 5.184 4.660 0.000 0.000 0.309 121 W C 0.151 176.797 176.519 0.211 0.000 1.224 121 W CA -0.057 57.374 57.345 0.144 0.000 1.718 121 W CB 0.455 29.980 29.460 0.108 0.000 1.078 121 W HN 0.105 nan 8.180 nan 0.000 0.618 122 L N -1.378 120.055 121.223 0.350 0.000 2.409 122 L HA 0.697 5.037 4.340 0.000 0.000 0.255 122 L C 0.868 177.886 176.870 0.247 0.000 1.027 122 L CA -0.824 54.175 54.840 0.266 0.000 0.834 122 L CB 1.307 43.503 42.059 0.229 0.000 1.426 122 L HN -0.154 nan 8.230 nan 0.000 0.411 123 G N -0.360 108.555 108.800 0.192 0.000 3.137 123 G HA2 0.517 4.477 3.960 0.000 0.000 0.163 123 G HA3 0.517 4.477 3.960 0.000 0.000 0.163 123 G C -0.130 174.881 174.900 0.186 0.000 1.602 123 G CA 0.069 45.317 45.100 0.247 0.000 1.067 123 G HN 0.718 nan 8.290 nan 0.000 0.568 124 G N -1.904 106.985 108.800 0.148 0.000 2.389 124 G HA2 0.443 4.403 3.960 0.000 0.000 0.317 124 G HA3 0.443 4.403 3.960 0.000 0.000 0.317 124 G C 0.160 174.972 174.900 -0.146 0.000 1.137 124 G CA 0.143 45.269 45.100 0.043 0.000 0.870 124 G HN 0.794 nan 8.290 nan 0.000 0.496 125 Q N 0.244 119.895 119.800 -0.248 0.000 2.453 125 Q HA -0.196 4.144 4.340 0.000 0.000 0.294 125 Q C 0.734 176.278 176.000 -0.760 0.000 1.295 125 Q CA 0.715 56.209 55.803 -0.515 0.000 0.853 125 Q CB -1.193 27.144 28.738 -0.668 0.000 1.193 125 Q HN 0.820 nan 8.270 nan 0.000 0.461 126 L N -3.487 117.535 121.223 -0.337 0.000 5.051 126 L HA -0.307 4.033 4.340 0.000 0.000 0.432 126 L C 0.251 177.093 176.870 -0.047 0.000 1.055 126 L CA 0.894 55.631 54.840 -0.171 0.000 1.095 126 L CB -1.715 40.250 42.059 -0.156 0.000 1.957 126 L HN 0.278 nan 8.230 nan 0.000 0.727 127 F N -0.160 119.812 119.950 0.035 0.000 2.408 127 F HA 0.221 4.749 4.527 0.000 0.000 0.303 127 F C 1.884 177.660 175.800 -0.040 0.000 1.268 127 F CA 0.403 58.406 58.000 0.004 0.000 1.218 127 F CB 0.200 39.202 39.000 0.003 0.000 1.283 127 F HN -0.215 nan 8.300 nan 0.000 0.545 128 S N -0.564 115.183 115.700 0.079 0.000 2.510 128 S HA 0.269 4.739 4.470 0.000 0.000 0.230 128 S C 0.716 175.187 174.600 -0.214 0.000 1.066 128 S CA 0.229 58.260 58.200 -0.283 0.000 0.941 128 S CB -0.297 62.564 63.200 -0.564 0.000 0.829 128 S HN 0.653 nan 8.310 nan 0.000 0.530 129 A N 2.842 125.620 122.820 -0.070 0.000 2.566 129 A HA 0.218 4.538 4.320 0.000 0.000 0.245 129 A C 0.052 177.661 177.584 0.042 0.000 1.056 129 A CA 0.386 52.419 52.037 -0.006 0.000 0.757 129 A CB -0.550 18.467 19.000 0.027 0.000 0.979 129 A HN 0.558 nan 8.150 nan 0.000 0.508 130 M N 4.898 124.506 119.600 0.013 0.000 2.063 130 M HA 0.468 4.948 4.480 0.000 0.000 0.348 130 M C -1.397 174.940 176.300 0.061 0.000 1.180 130 M CA -0.377 54.917 55.300 -0.009 0.000 1.059 130 M CB 0.565 33.006 32.600 -0.266 0.000 1.544 130 M HN 0.342 nan 8.290 nan 0.000 0.447 131 V N 7.138 127.143 119.914 0.152 0.000 2.364 131 V HA 0.404 4.525 4.120 0.000 0.000 0.272 131 V C 0.018 176.178 176.094 0.110 0.000 1.036 131 V CA -0.246 62.125 62.300 0.118 0.000 0.880 131 V CB 1.180 33.022 31.823 0.033 0.000 0.991 131 V HN 0.922 nan 8.190 nan 0.000 0.460 132 M N 5.239 124.881 119.600 0.070 0.000 2.125 132 M HA 0.504 4.984 4.480 0.000 0.000 0.321 132 M C -0.143 176.179 176.300 0.037 0.000 0.983 132 M CA -0.515 54.797 55.300 0.019 0.000 0.934 132 M CB 2.029 34.588 32.600 -0.069 0.000 1.542 132 M HN 0.568 nan 8.290 nan 0.000 0.424 133 R N 2.148 122.670 120.500 0.036 0.000 2.490 133 R HA 0.269 4.610 4.340 0.000 0.000 0.280 133 R C -0.142 176.166 176.300 0.012 0.000 1.077 133 R CA -0.220 55.916 56.100 0.060 0.000 1.065 133 R CB 0.882 31.202 30.300 0.033 0.000 1.003 133 R HN 0.506 nan 8.270 nan 0.000 0.470 134 K N 3.179 123.586 120.400 0.011 0.000 2.380 134 K HA 0.025 4.345 4.320 0.000 0.000 0.267 134 K C -1.446 175.151 176.600 -0.004 0.000 0.990 134 K CA -0.923 55.354 56.287 -0.018 0.000 0.946 134 K CB 0.413 32.901 32.500 -0.019 0.000 0.937 134 K HN 0.451 nan 8.250 nan 0.000 0.491 135 P HA 0.067 nan 4.420 nan 0.000 0.253 135 P C 0.229 177.529 177.300 -0.001 0.000 1.459 135 P CA 0.183 63.280 63.100 -0.005 0.000 0.908 135 P CB 0.235 31.938 31.700 0.006 0.000 1.470 136 A N 1.712 124.525 122.820 -0.012 0.000 2.131 136 A HA -0.180 4.140 4.320 0.000 0.000 0.220 136 A C 1.915 179.503 177.584 0.007 0.000 1.158 136 A CA 1.590 53.632 52.037 0.009 0.000 0.665 136 A CB -0.869 18.121 19.000 -0.017 0.000 0.795 136 A HN 0.331 nan 8.150 nan 0.000 0.460 137 D N 0.121 120.466 120.400 -0.092 0.000 2.263 137 D HA -0.112 4.528 4.640 0.000 0.000 0.208 137 D C 1.630 177.925 176.300 -0.008 0.000 0.971 137 D CA 1.331 55.209 54.000 -0.205 0.000 0.867 137 D CB -0.795 39.773 40.800 -0.387 0.000 0.929 137 D HN 0.268 nan 8.370 nan 0.000 0.492 138 V N 0.274 120.217 119.914 0.048 0.000 2.490 138 V HA -0.208 3.912 4.120 0.000 0.000 0.250 138 V C 2.189 178.367 176.094 0.140 0.000 1.061 138 V CA 1.293 63.648 62.300 0.093 0.000 1.064 138 V CB -0.823 31.053 31.823 0.088 0.000 0.670 138 V HN 0.078 nan 8.190 nan 0.000 0.461 139 F N 0.179 120.141 119.950 0.020 0.000 2.234 139 F HA -0.013 4.514 4.527 0.000 0.000 0.296 139 F C 1.989 177.822 175.800 0.055 0.000 1.089 139 F CA 1.263 59.286 58.000 0.038 0.000 1.343 139 F CB -0.195 38.831 39.000 0.043 0.000 1.040 139 F HN 0.015 nan 8.300 nan 0.000 0.498 140 L N -0.132 121.113 121.223 0.037 0.000 2.079 140 L HA -0.235 4.105 4.340 0.000 0.000 0.210 140 L C 2.136 179.014 176.870 0.013 0.000 1.081 140 L CA 1.373 56.234 54.840 0.035 0.000 0.752 140 L CB -0.816 41.322 42.059 0.131 0.000 0.896 140 L HN 0.083 nan 8.230 nan 0.000 0.433 141 D N -0.172 120.272 120.400 0.073 0.000 2.084 141 D HA -0.215 4.426 4.640 0.000 0.000 0.194 141 D C 1.985 178.248 176.300 -0.062 0.000 0.990 141 D CA 1.305 55.337 54.000 0.054 0.000 0.826 141 D CB -0.115 40.737 40.800 0.088 0.000 0.971 141 D HN 0.240 nan 8.370 nan 0.000 0.453 142 E N 0.942 121.077 120.200 -0.107 0.000 2.108 142 E HA -0.193 4.157 4.350 0.000 0.000 0.203 142 E C 1.851 178.297 176.600 -0.256 0.000 1.022 142 E CA 1.878 58.197 56.400 -0.135 0.000 0.823 142 E CB -0.243 29.383 29.700 -0.123 0.000 0.744 142 E HN 0.258 nan 8.360 nan 0.000 0.456 143 V N -2.833 116.761 119.914 -0.533 0.000 3.623 143 V HA 0.387 4.507 4.120 0.000 0.000 0.271 143 V C 1.312 177.222 176.094 -0.306 0.000 1.248 143 V CA 0.531 62.467 62.300 -0.608 0.000 1.156 143 V CB -0.626 30.613 31.823 -0.972 0.000 0.870 143 V HN 0.423 nan 8.190 nan 0.000 0.453 144 G N 0.288 108.979 108.800 -0.182 0.000 2.256 144 G HA2 -0.174 3.786 3.960 0.000 0.000 0.272 144 G HA3 -0.174 3.786 3.960 0.000 0.000 0.272 144 G C -0.161 174.696 174.900 -0.071 0.000 1.076 144 G CA 0.170 45.210 45.100 -0.100 0.000 0.882 144 G HN 0.967 nan 8.290 nan 0.000 0.497 145 V N 2.469 122.368 119.914 -0.024 0.000 2.313 145 V HA 0.426 4.546 4.120 0.000 0.000 0.278 145 V C -0.926 175.241 176.094 0.121 0.000 1.017 145 V CA -1.428 60.904 62.300 0.053 0.000 0.823 145 V CB 1.652 33.558 31.823 0.139 0.000 1.010 145 V HN 0.347 nan 8.190 nan 0.000 0.443 146 P HA 0.140 nan 4.420 nan 0.000 0.270 146 P C -1.298 176.040 177.300 0.063 0.000 1.221 146 P CA 0.403 63.458 63.100 -0.077 0.000 0.788 146 P CB 0.523 32.181 31.700 -0.069 0.000 0.904 147 Y N -4.044 116.261 120.300 0.008 0.000 2.732 147 Y HA 0.468 5.018 4.550 0.000 0.000 0.342 147 Y C -1.232 174.666 175.900 -0.003 0.000 1.203 147 Y CA -1.264 56.842 58.100 0.010 0.000 1.092 147 Y CB 0.398 38.864 38.460 0.011 0.000 1.345 147 Y HN 0.274 nan 8.280 nan 0.000 0.458 148 E N 1.695 122.048 120.200 0.255 0.000 2.174 148 E HA 0.193 4.543 4.350 0.000 0.000 0.282 148 E C -1.395 175.309 176.600 0.173 0.000 0.992 148 E CA -0.902 55.581 56.400 0.138 0.000 0.803 148 E CB 1.422 31.167 29.700 0.074 0.000 1.090 148 E HN 0.490 nan 8.360 nan 0.000 0.396 149 D N 2.756 123.235 120.400 0.131 0.000 2.277 149 D HA 0.034 4.674 4.640 0.000 0.000 0.249 149 D C 0.032 176.260 176.300 -0.120 0.000 1.134 149 D CA 0.052 54.082 54.000 0.049 0.000 0.863 149 D CB 0.931 41.789 40.800 0.097 0.000 1.143 149 D HN 0.398 nan 8.370 nan 0.000 0.458 150 E N 2.110 122.112 120.200 -0.331 0.000 2.583 150 E HA 0.228 4.578 4.350 0.000 0.000 0.213 150 E C 1.105 177.473 176.600 -0.387 0.000 0.989 150 E CA 0.092 56.209 56.400 -0.473 0.000 0.991 150 E CB 1.343 30.405 29.700 -1.063 0.000 1.040 150 E HN 0.785 nan 8.360 nan 0.000 0.481 151 G N 2.189 110.836 108.800 -0.255 0.000 4.240 151 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 151 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 151 G C 0.636 175.478 174.900 -0.096 0.000 1.712 151 G CA 0.124 45.143 45.100 -0.134 0.000 1.374 151 G HN 0.206 nan 8.290 nan 0.000 0.631 152 D N 0.672 121.040 120.400 -0.053 0.000 2.348 152 D HA 0.283 4.923 4.640 0.000 0.000 0.211 152 D C 0.665 177.039 176.300 0.124 0.000 0.998 152 D CA 1.511 55.546 54.000 0.059 0.000 0.873 152 D CB 0.389 41.270 40.800 0.134 0.000 0.925 152 D HN 0.644 nan 8.370 nan 0.000 0.524 153 Y N -1.292 118.992 120.300 -0.028 0.000 2.625 153 Y HA 0.510 5.060 4.550 0.000 0.000 0.338 153 Y C -0.765 175.100 175.900 -0.057 0.000 1.123 153 Y CA -1.627 56.445 58.100 -0.048 0.000 1.046 153 Y CB 0.891 39.332 38.460 -0.031 0.000 1.299 153 Y HN -0.246 nan 8.280 nan 0.000 0.464 154 V N -0.524 119.388 119.914 -0.004 0.000 3.046 154 V HA 0.951 5.071 4.120 0.000 0.000 0.316 154 V C -1.426 174.722 176.094 0.089 0.000 1.104 154 V CA -1.243 60.996 62.300 -0.101 0.000 1.006 154 V CB 1.626 33.170 31.823 -0.465 0.000 1.058 154 V HN 0.841 nan 8.190 nan 0.000 0.440 155 V N 2.257 122.244 119.914 0.122 0.000 2.524 155 V HA 0.416 4.537 4.120 0.000 0.000 0.297 155 V C -0.189 175.995 176.094 0.149 0.000 1.035 155 V CA -0.495 61.895 62.300 0.150 0.000 0.867 155 V CB 1.562 33.490 31.823 0.174 0.000 1.004 155 V HN 0.822 nan 8.190 nan 0.000 0.426 156 V N 4.932 124.912 119.914 0.110 0.000 2.488 156 V HA 0.187 4.307 4.120 0.000 0.000 0.277 156 V C 1.678 177.835 176.094 0.104 0.000 1.046 156 V CA -0.116 62.258 62.300 0.125 0.000 0.986 156 V CB 1.186 33.068 31.823 0.098 0.000 0.989 156 V HN 0.934 nan 8.190 nan 0.000 0.475 157 K N 2.353 122.821 120.400 0.113 0.000 2.090 157 K HA -0.228 4.092 4.320 0.000 0.000 0.218 157 K C 0.678 177.352 176.600 0.123 0.000 1.055 157 K CA 1.851 58.202 56.287 0.107 0.000 0.941 157 K CB -0.026 32.542 32.500 0.113 0.000 0.722 157 K HN 0.760 nan 8.250 nan 0.000 0.458 158 H N -2.994 116.117 119.070 0.068 0.000 2.894 158 H HA 0.304 4.860 4.556 0.000 0.000 0.367 158 H C -0.125 175.236 175.328 0.055 0.000 1.144 158 H CA 0.231 56.324 56.048 0.075 0.000 1.180 158 H CB 2.267 32.084 29.762 0.091 0.000 1.758 158 H HN 0.123 nan 8.280 nan 0.000 0.541 159 A N 3.381 126.364 122.820 0.271 0.000 2.015 159 A HA -0.044 4.276 4.320 0.000 0.000 0.219 159 A C 2.205 179.912 177.584 0.206 0.000 1.163 159 A CA 1.600 53.692 52.037 0.092 0.000 0.646 159 A CB -0.632 18.333 19.000 -0.059 0.000 0.806 159 A HN 0.717 nan 8.150 nan 0.000 0.448 160 A N -0.246 122.855 122.820 0.470 0.000 1.933 160 A HA -0.064 4.256 4.320 0.000 0.000 0.218 160 A C 2.092 179.746 177.584 0.117 0.000 1.175 160 A CA 1.725 53.914 52.037 0.254 0.000 0.628 160 A CB -0.584 18.405 19.000 -0.018 0.000 0.814 160 A HN 0.710 nan 8.150 nan 0.000 0.444 161 L N -1.339 119.957 121.223 0.121 0.000 2.042 161 L HA -0.118 4.222 4.340 0.000 0.000 0.210 161 L C 2.182 179.079 176.870 0.044 0.000 1.076 161 L CA 2.425 57.313 54.840 0.080 0.000 0.749 161 L CB -0.843 41.284 42.059 0.113 0.000 0.893 161 L HN 0.450 nan 8.230 nan 0.000 0.432 162 F N -0.020 119.892 119.950 -0.063 0.000 2.075 162 F HA -0.203 4.324 4.527 0.000 0.000 0.297 162 F C 2.248 177.953 175.800 -0.159 0.000 1.113 162 F CA 2.285 60.217 58.000 -0.112 0.000 1.218 162 F CB -0.854 38.055 39.000 -0.152 0.000 0.984 162 F HN 0.090 nan 8.300 nan 0.000 0.472 163 T N 0.059 114.437 114.554 -0.293 0.000 2.708 163 T HA -0.198 4.152 4.350 0.000 0.000 0.266 163 T C 2.271 176.714 174.700 -0.428 0.000 1.037 163 T CA 1.881 63.665 62.100 -0.526 0.000 1.146 163 T CB -0.786 67.598 68.868 -0.807 0.000 0.865 163 T HN 0.495 nan 8.240 nan 0.000 0.435 164 S N 1.321 116.888 115.700 -0.222 0.000 2.368 164 S HA -0.151 4.319 4.470 0.000 0.000 0.225 164 S C 2.158 176.698 174.600 -0.100 0.000 1.030 164 S CA 1.609 59.792 58.200 -0.028 0.000 0.999 164 S CB -1.153 62.117 63.200 0.116 0.000 0.844 164 S HN 0.451 nan 8.310 nan 0.000 0.459 165 T N 2.530 116.982 114.554 -0.171 0.000 2.668 165 T HA -0.018 4.332 4.350 0.000 0.000 0.262 165 T C 1.979 176.533 174.700 -0.243 0.000 1.045 165 T CA 1.550 63.542 62.100 -0.181 0.000 1.152 165 T CB -0.735 68.018 68.868 -0.192 0.000 0.864 165 T HN 0.279 nan 8.240 nan 0.000 0.419 166 V N 1.665 121.322 119.914 -0.429 0.000 2.324 166 V HA -0.148 3.972 4.120 0.000 0.000 0.250 166 V C 2.472 178.451 176.094 -0.191 0.000 1.060 166 V CA 1.337 63.389 62.300 -0.414 0.000 1.042 166 V CB -0.774 30.648 31.823 -0.668 0.000 0.650 166 V HN 0.274 nan 8.190 nan 0.000 0.450 167 L N 0.262 121.374 121.223 -0.186 0.000 1.989 167 L HA -0.166 4.174 4.340 0.000 0.000 0.211 167 L C 2.739 179.595 176.870 -0.024 0.000 1.071 167 L CA 2.412 57.209 54.840 -0.073 0.000 0.749 167 L CB -1.052 40.977 42.059 -0.050 0.000 0.890 167 L HN 0.397 nan 8.230 nan 0.000 0.431 168 S N -1.009 114.672 115.700 -0.033 0.000 2.365 168 S HA -0.265 4.205 4.470 0.000 0.000 0.225 168 S C 2.090 176.692 174.600 0.004 0.000 1.039 168 S CA 1.828 60.023 58.200 -0.009 0.000 1.033 168 S CB -0.167 63.023 63.200 -0.017 0.000 0.887 168 S HN 0.510 nan 8.310 nan 0.000 0.447 169 K N 0.143 120.547 120.400 0.006 0.000 2.057 169 K HA 0.005 4.325 4.320 0.000 0.000 0.206 169 K C 2.104 178.761 176.600 0.095 0.000 1.050 169 K CA 1.344 57.669 56.287 0.064 0.000 0.935 169 K CB -0.428 32.140 32.500 0.113 0.000 0.715 169 K HN 0.236 nan 8.250 nan 0.000 0.439 170 V N 2.172 122.154 119.914 0.112 0.000 2.282 170 V HA -0.271 3.849 4.120 0.000 0.000 0.249 170 V C 2.200 178.317 176.094 0.038 0.000 1.057 170 V CA 1.752 64.111 62.300 0.099 0.000 1.032 170 V CB -0.483 31.397 31.823 0.095 0.000 0.645 170 V HN 0.293 nan 8.190 nan 0.000 0.447 171 L N -0.589 120.649 121.223 0.025 0.000 2.265 171 L HA -0.237 4.103 4.340 0.000 0.000 0.215 171 L C 2.589 179.461 176.870 0.003 0.000 1.117 171 L CA 1.391 56.235 54.840 0.007 0.000 0.782 171 L CB -0.608 41.457 42.059 0.009 0.000 0.914 171 L HN 0.425 nan 8.230 nan 0.000 0.441 172 Q N -0.368 119.438 119.800 0.010 0.000 2.230 172 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 172 Q C 0.431 176.428 176.000 -0.005 0.000 0.963 172 Q CA 0.323 56.129 55.803 0.004 0.000 0.866 172 Q CB 0.138 28.882 28.738 0.010 0.000 0.931 172 Q HN 0.304 nan 8.270 nan 0.000 0.452 173 R N 2.006 122.500 120.500 -0.009 0.000 2.502 173 R HA -0.031 4.309 4.340 0.000 0.000 0.292 173 R C -1.572 174.714 176.300 -0.022 0.000 0.998 173 R CA -0.794 55.291 56.100 -0.025 0.000 1.056 173 R CB -0.201 30.076 30.300 -0.038 0.000 0.939 173 R HN 0.186 nan 8.270 nan 0.000 0.411 174 P HA -0.119 nan 4.420 nan 0.000 0.223 174 P C 0.320 177.609 177.300 -0.018 0.000 1.151 174 P CA 1.058 64.146 63.100 -0.019 0.000 0.787 174 P CB 0.273 31.960 31.700 -0.021 0.000 0.788 175 N N -0.325 118.360 118.700 -0.025 0.000 2.270 175 N HA 0.047 4.787 4.740 0.000 0.000 0.198 175 N C -0.025 175.489 175.510 0.007 0.000 1.117 175 N CA -0.025 53.013 53.050 -0.021 0.000 0.845 175 N CB 0.004 38.464 38.487 -0.044 0.000 0.980 175 N HN -0.006 nan 8.380 nan 0.000 0.486 176 V N 0.848 120.763 119.914 0.003 0.000 2.547 176 V HA 0.384 4.504 4.120 0.000 0.000 0.299 176 V C -0.252 175.820 176.094 -0.037 0.000 1.040 176 V CA -0.784 61.519 62.300 0.005 0.000 0.913 176 V CB 1.668 33.487 31.823 -0.008 0.000 0.992 176 V HN 0.130 nan 8.190 nan 0.000 0.449 177 K N 4.041 124.380 120.400 -0.101 0.000 2.541 177 K HA 0.560 4.880 4.320 0.000 0.000 0.250 177 K C -1.563 174.805 176.600 -0.386 0.000 0.950 177 K CA -0.502 55.570 56.287 -0.359 0.000 0.805 177 K CB 1.501 33.518 32.500 -0.805 0.000 1.166 177 K HN 0.501 nan 8.250 nan 0.000 0.430 178 L N 5.704 126.747 121.223 -0.299 0.000 2.270 178 L HA 0.513 4.853 4.340 0.000 0.000 0.286 178 L C -1.432 175.349 176.870 -0.148 0.000 1.059 178 L CA -0.023 54.724 54.840 -0.154 0.000 0.839 178 L CB -0.146 41.892 42.059 -0.036 0.000 1.221 178 L HN 0.595 nan 8.230 nan 0.000 0.431 179 F N 5.316 125.270 119.950 0.007 0.000 2.573 179 F HA 0.290 4.817 4.527 0.000 0.000 0.349 179 F C 0.877 176.736 175.800 0.098 0.000 1.213 179 F CA -0.739 57.298 58.000 0.062 0.000 1.300 179 F CB -0.691 38.301 39.000 -0.012 0.000 1.661 179 F HN 0.613 nan 8.300 nan 0.000 0.616 180 N N 0.905 119.763 118.700 0.263 0.000 2.354 180 N HA 0.290 5.030 4.740 0.000 0.000 0.246 180 N C 0.917 176.573 175.510 0.243 0.000 1.285 180 N CA 0.454 53.626 53.050 0.204 0.000 0.925 180 N CB 0.782 39.359 38.487 0.150 0.000 1.174 180 N HN 0.459 nan 8.380 nan 0.000 0.478 181 A N -1.985 120.950 122.820 0.190 0.000 2.861 181 A HA -0.165 4.155 4.320 0.000 0.000 0.261 181 A C -0.075 177.680 177.584 0.286 0.000 1.351 181 A CA 1.388 53.549 52.037 0.208 0.000 0.904 181 A CB -2.426 16.691 19.000 0.196 0.000 1.076 181 A HN 0.828 nan 8.150 nan 0.000 0.729 182 T N 0.742 115.422 114.554 0.210 0.000 2.824 182 T HA 0.621 4.971 4.350 0.000 0.000 0.282 182 T C -0.058 174.662 174.700 0.033 0.000 0.993 182 T CA 0.283 62.455 62.100 0.121 0.000 0.967 182 T CB 1.772 70.668 68.868 0.047 0.000 0.960 182 T HN 0.379 nan 8.240 nan 0.000 0.441 183 T N 1.962 116.505 114.554 -0.019 0.000 2.925 183 T HA 0.536 4.886 4.350 0.000 0.000 0.285 183 T C -0.210 174.383 174.700 -0.178 0.000 1.021 183 T CA -0.544 61.505 62.100 -0.084 0.000 1.042 183 T CB 1.349 70.181 68.868 -0.059 0.000 1.037 183 T HN 0.328 nan 8.240 nan 0.000 0.481 184 V N 3.171 122.894 119.914 -0.318 0.000 2.318 184 V HA 0.223 4.343 4.120 0.000 0.000 0.271 184 V C 0.924 176.550 176.094 -0.780 0.000 1.030 184 V CA -0.188 61.827 62.300 -0.474 0.000 0.844 184 V CB 0.861 32.372 31.823 -0.520 0.000 1.015 184 V HN 0.926 nan 8.190 nan 0.000 0.460 185 E N 2.323 122.304 120.200 -0.364 0.000 2.340 185 E HA 0.110 4.460 4.350 0.000 0.000 0.194 185 E C 0.098 176.815 176.600 0.194 0.000 0.996 185 E CA 0.295 56.615 56.400 -0.132 0.000 0.869 185 E CB 0.581 30.288 29.700 0.011 0.000 0.835 185 E HN 0.687 nan 8.360 nan 0.000 0.493 186 D N -0.838 119.692 120.400 0.216 0.000 2.692 186 D HA 0.321 4.961 4.640 0.000 0.000 0.290 186 D C -1.584 174.898 176.300 0.303 0.000 1.281 186 D CA -0.542 53.709 54.000 0.418 0.000 0.804 186 D CB 1.434 42.339 40.800 0.174 0.000 1.331 186 D HN -0.143 nan 8.370 nan 0.000 0.432 187 L N 1.310 122.667 121.223 0.224 0.000 2.334 187 L HA 0.550 4.890 4.340 0.000 0.000 0.276 187 L C 0.117 177.030 176.870 0.072 0.000 1.014 187 L CA -0.933 53.994 54.840 0.145 0.000 0.815 187 L CB 1.842 43.975 42.059 0.123 0.000 1.268 187 L HN 0.313 nan 8.230 nan 0.000 0.428 188 I N 2.173 122.772 120.570 0.048 0.000 2.396 188 I HA 0.166 4.336 4.170 0.000 0.000 0.289 188 I C 0.567 176.697 176.117 0.021 0.000 1.056 188 I CA 0.001 61.316 61.300 0.025 0.000 1.365 188 I CB 1.180 39.187 38.000 0.012 0.000 1.407 188 I HN 0.688 nan 8.210 nan 0.000 0.509 189 T N 4.618 119.182 114.554 0.015 0.000 2.937 189 T HA 0.719 5.069 4.350 0.000 0.000 0.283 189 T C -0.076 174.628 174.700 0.007 0.000 1.012 189 T CA -1.048 61.058 62.100 0.011 0.000 0.997 189 T CB 2.293 71.167 68.868 0.010 0.000 1.136 189 T HN 0.395 nan 8.240 nan 0.000 0.551 190 R N -0.168 120.337 120.500 0.009 0.000 2.734 190 R HA 0.429 4.769 4.340 0.000 0.000 0.271 190 R C -1.136 175.178 176.300 0.023 0.000 1.021 190 R CA -0.888 55.218 56.100 0.010 0.000 0.893 190 R CB 1.887 32.189 30.300 0.003 0.000 1.244 190 R HN 0.688 nan 8.270 nan 0.000 0.464 191 K N 1.047 121.466 120.400 0.031 0.000 2.249 191 K HA 0.239 4.559 4.320 0.000 0.000 0.280 191 K C 0.103 176.775 176.600 0.121 0.000 1.033 191 K CA -0.052 56.267 56.287 0.053 0.000 0.946 191 K CB 0.516 33.037 32.500 0.035 0.000 1.005 191 K HN 0.611 nan 8.250 nan 0.000 0.469 211 V N 0.440 120.382 119.914 0.046 0.000 3.040 211 V HA 0.813 4.933 4.120 0.000 0.000 0.312 211 V C -0.986 175.125 176.094 0.028 0.000 1.115 211 V CA -0.937 61.385 62.300 0.037 0.000 0.998 211 V CB 2.009 33.842 31.823 0.017 0.000 1.042 211 V HN 0.805 nan 8.190 nan 0.000 0.433 212 R N 2.858 123.369 120.500 0.018 0.000 2.562 212 R HA 0.651 4.991 4.340 0.000 0.000 0.298 212 R C -1.111 175.191 176.300 0.002 0.000 0.961 212 R CA -0.880 55.221 56.100 0.001 0.000 0.881 212 R CB 1.645 31.937 30.300 -0.014 0.000 1.159 212 R HN 0.795 nan 8.270 nan 0.000 0.450 213 I N 3.610 124.182 120.570 0.003 0.000 2.441 213 I HA 0.198 4.368 4.170 0.000 0.000 0.287 213 I C 0.706 176.825 176.117 0.004 0.000 1.049 213 I CA 0.111 61.418 61.300 0.012 0.000 1.381 213 I CB 1.138 39.152 38.000 0.023 0.000 1.409 213 I HN 0.878 nan 8.210 nan 0.000 0.523 214 A N 4.369 127.193 122.820 0.006 0.000 2.605 214 A HA 0.694 5.014 4.320 0.000 0.000 0.292 214 A C 0.532 178.119 177.584 0.004 0.000 1.055 214 A CA 0.296 52.331 52.037 -0.004 0.000 0.969 214 A CB 0.190 19.183 19.000 -0.012 0.000 1.236 214 A HN 0.973 nan 8.150 nan 0.000 0.534 215 G N -1.169 107.642 108.800 0.018 0.000 2.343 215 G HA2 0.527 4.487 3.960 0.000 0.000 0.289 215 G HA3 0.527 4.487 3.960 0.000 0.000 0.289 215 G C -1.212 173.707 174.900 0.031 0.000 1.295 215 G CA 0.236 45.348 45.100 0.020 0.000 0.869 215 G HN 1.465 nan 8.290 nan 0.000 0.522 216 V N -2.613 117.310 119.914 0.015 0.000 2.876 216 V HA 0.863 4.983 4.120 0.000 0.000 0.312 216 V C -0.280 175.799 176.094 -0.026 0.000 1.085 216 V CA -1.133 61.174 62.300 0.011 0.000 0.945 216 V CB 1.604 33.425 31.823 -0.004 0.000 1.017 216 V HN 1.084 nan 8.190 nan 0.000 0.428 217 V N 3.649 123.550 119.914 -0.021 0.000 2.364 217 V HA 0.618 4.738 4.120 0.000 0.000 0.272 217 V C 0.782 176.816 176.094 -0.099 0.000 1.036 217 V CA 0.520 62.793 62.300 -0.045 0.000 0.880 217 V CB 0.978 32.799 31.823 -0.004 0.000 0.991 217 V HN 1.236 nan 8.190 nan 0.000 0.460 218 T N 1.962 116.434 114.554 -0.136 0.000 2.949 218 T HA 0.724 5.074 4.350 0.000 0.000 0.287 218 T C -0.502 174.081 174.700 -0.195 0.000 1.034 218 T CA -0.749 61.239 62.100 -0.186 0.000 1.018 218 T CB 2.541 71.257 68.868 -0.254 0.000 1.135 218 T HN 0.526 nan 8.240 nan 0.000 0.532 219 N N -1.236 117.334 118.700 -0.217 0.000 3.355 219 N HA 0.205 4.945 4.740 0.000 0.000 0.238 219 N C -1.973 173.431 175.510 -0.175 0.000 1.466 219 N CA -0.810 52.104 53.050 -0.227 0.000 0.882 219 N CB 1.058 39.526 38.487 -0.033 0.000 1.406 219 N HN 0.829 nan 8.380 nan 0.000 0.500 220 W N 1.138 122.434 121.300 -0.006 0.000 2.253 220 W HA 0.187 4.847 4.660 0.000 0.000 0.322 220 W C 1.738 178.246 176.519 -0.018 0.000 1.342 220 W CA -0.358 56.983 57.345 -0.006 0.000 1.218 220 W CB 0.375 29.831 29.460 -0.005 0.000 1.205 220 W HN 0.451 nan 8.180 nan 0.000 0.551 221 T N 2.442 117.140 114.554 0.240 0.000 2.685 221 T HA -0.281 4.069 4.350 0.000 0.000 0.268 221 T C 1.806 176.565 174.700 0.098 0.000 1.034 221 T CA 1.363 63.535 62.100 0.121 0.000 1.149 221 T CB -0.279 68.651 68.868 0.104 0.000 0.860 221 T HN 0.403 nan 8.240 nan 0.000 0.449 222 L N 0.448 121.749 121.223 0.130 0.000 2.191 222 L HA -0.077 4.263 4.340 0.000 0.000 0.212 222 L C 2.572 179.523 176.870 0.135 0.000 1.103 222 L CA 0.725 55.642 54.840 0.129 0.000 0.769 222 L CB -0.473 41.633 42.059 0.078 0.000 0.908 222 L HN 0.185 nan 8.230 nan 0.000 0.438 223 V N -1.240 118.734 119.914 0.100 0.000 2.323 223 V HA -0.211 3.909 4.120 0.000 0.000 0.244 223 V C 2.454 178.350 176.094 -0.330 0.000 1.041 223 V CA 1.789 64.067 62.300 -0.035 0.000 1.025 223 V CB -0.121 31.754 31.823 0.086 0.000 0.656 223 V HN 0.368 nan 8.190 nan 0.000 0.451 224 S N -0.139 115.464 115.700 -0.162 0.000 2.420 224 S HA -0.201 4.269 4.470 0.000 0.000 0.237 224 S C 1.776 176.304 174.600 -0.121 0.000 1.023 224 S CA 1.718 59.856 58.200 -0.103 0.000 0.991 224 S CB -0.338 62.881 63.200 0.031 0.000 0.792 224 S HN 0.508 nan 8.310 nan 0.000 0.488 225 M N 0.029 119.523 119.600 -0.176 0.000 2.514 225 M HA 0.072 4.552 4.480 0.000 0.000 0.258 225 M C 0.218 176.166 176.300 -0.587 0.000 1.119 225 M CA 0.837 55.949 55.300 -0.314 0.000 1.111 225 M CB 0.131 32.526 32.600 -0.342 0.000 1.390 225 M HN 0.223 nan 8.290 nan 0.000 0.475 226 H N -1.117 117.883 119.070 -0.117 0.000 2.591 226 H HA 0.222 4.778 4.556 0.000 0.000 0.241 226 H C 0.237 175.523 175.328 -0.070 0.000 1.292 226 H CA -0.166 55.840 56.048 -0.069 0.000 1.022 226 H CB 0.018 29.747 29.762 -0.056 0.000 1.875 226 H HN 0.229 nan 8.280 nan 0.000 0.570 227 H N 0.599 119.709 119.070 0.067 0.000 2.562 227 H HA -0.007 4.549 4.556 0.000 0.000 0.274 227 H C 0.239 175.601 175.328 0.057 0.000 1.038 227 H CA 0.494 56.579 56.048 0.062 0.000 1.161 227 H CB 0.434 30.219 29.762 0.039 0.000 1.318 227 H HN 0.538 nan 8.280 nan 0.000 0.617 228 D N -0.806 119.687 120.400 0.155 0.000 2.415 228 D HA -0.018 4.622 4.640 0.000 0.000 0.269 228 D C 0.345 176.707 176.300 0.103 0.000 1.099 228 D CA 0.091 54.159 54.000 0.113 0.000 0.865 228 D CB 0.063 40.916 40.800 0.089 0.000 1.359 228 D HN 0.248 nan 8.370 nan 0.000 0.506 229 D N 1.191 121.670 120.400 0.132 0.000 2.519 229 D HA 0.144 4.784 4.640 0.000 0.000 0.238 229 D C 0.434 176.770 176.300 0.059 0.000 1.192 229 D CA 0.485 54.547 54.000 0.103 0.000 0.835 229 D CB 0.361 41.250 40.800 0.147 0.000 0.975 229 D HN -0.041 nan 8.370 nan 0.000 0.490 230 Q N -1.255 118.586 119.800 0.068 0.000 2.975 230 Q HA 0.250 4.590 4.340 0.000 0.000 0.324 230 Q C -0.611 175.430 176.000 0.068 0.000 0.830 230 Q CA -0.541 55.294 55.803 0.054 0.000 0.818 230 Q CB 0.554 29.322 28.738 0.049 0.000 1.440 230 Q HN 0.024 nan 8.270 nan 0.000 0.475 234 D N 4.743 125.199 120.400 0.094 0.000 2.419 234 D HA 0.277 4.918 4.640 0.000 0.000 0.236 234 D C -1.883 174.445 176.300 0.047 0.000 1.165 234 D CA -0.131 53.900 54.000 0.051 0.000 0.882 234 D CB 0.687 41.502 40.800 0.025 0.000 1.201 234 D HN 0.253 nan 8.370 nan 0.000 0.443 235 P HA 0.231 nan 4.420 nan 0.000 0.297 235 P C -0.349 176.914 177.300 -0.062 0.000 1.307 235 P CA -0.574 62.511 63.100 -0.025 0.000 0.773 235 P CB 1.212 32.898 31.700 -0.023 0.000 1.265 236 N N -1.730 116.901 118.700 -0.116 0.000 2.815 236 N HA 0.522 5.262 4.740 0.000 0.000 0.315 236 N C -0.921 174.520 175.510 -0.116 0.000 1.320 236 N CA -0.331 52.645 53.050 -0.124 0.000 0.846 236 N CB 1.300 39.672 38.487 -0.192 0.000 1.344 236 N HN 0.555 nan 8.380 nan 0.000 0.593 237 T N -2.030 112.460 114.554 -0.107 0.000 2.864 237 T HA 0.740 5.090 4.350 0.000 0.000 0.289 237 T C -0.511 174.132 174.700 -0.095 0.000 1.082 237 T CA -0.678 61.370 62.100 -0.085 0.000 1.009 237 T CB 0.901 69.739 68.868 -0.049 0.000 1.234 237 T HN 0.320 nan 8.240 nan 0.000 0.526 238 I N 1.733 122.265 120.570 -0.063 0.000 2.590 238 I HA 0.267 4.437 4.170 0.000 0.000 0.283 238 I C -1.223 174.887 176.117 -0.012 0.000 1.154 238 I CA -0.871 60.404 61.300 -0.041 0.000 1.067 238 I CB 1.752 39.728 38.000 -0.040 0.000 1.243 238 I HN 0.639 nan 8.210 nan 0.000 0.451 239 N N 4.989 123.685 118.700 -0.007 0.000 2.458 239 N HA 0.664 5.404 4.740 0.000 0.000 0.270 239 N C -0.508 175.007 175.510 0.009 0.000 1.102 239 N CA -0.045 53.004 53.050 -0.003 0.000 0.967 239 N CB 1.456 39.937 38.487 -0.009 0.000 1.078 239 N HN 0.683 nan 8.380 nan 0.000 0.471 240 A N 3.067 125.893 122.820 0.011 0.000 2.517 240 A HA 0.501 4.821 4.320 0.000 0.000 0.297 240 A C -2.117 175.466 177.584 -0.002 0.000 1.050 240 A CA -1.131 50.919 52.037 0.022 0.000 0.694 240 A CB 1.591 20.622 19.000 0.053 0.000 1.277 240 A HN 0.470 nan 8.150 nan 0.000 0.400 241 P HA -0.006 nan 4.420 nan 0.000 0.221 241 P C 0.470 177.732 177.300 -0.063 0.000 1.150 241 P CA 1.259 64.301 63.100 -0.097 0.000 0.800 241 P CB 0.314 31.868 31.700 -0.243 0.000 0.787 242 V N -0.046 119.871 119.914 0.005 0.000 2.623 242 V HA 0.512 4.632 4.120 0.000 0.000 0.304 242 V C -1.490 174.648 176.094 0.072 0.000 1.054 242 V CA -1.133 61.194 62.300 0.044 0.000 0.882 242 V CB 1.820 33.697 31.823 0.090 0.000 1.002 242 V HN -0.307 nan 8.190 nan 0.000 0.424 243 I N 7.494 128.101 120.570 0.061 0.000 2.406 243 I HA 0.524 4.694 4.170 0.000 0.000 0.290 243 I C -0.117 176.043 176.117 0.071 0.000 0.999 243 I CA -0.204 61.138 61.300 0.070 0.000 1.124 243 I CB 1.822 39.863 38.000 0.069 0.000 1.289 243 I HN 0.490 nan 8.210 nan 0.000 0.441 244 I N 4.692 125.308 120.570 0.077 0.000 2.307 244 I HA 0.285 4.455 4.170 0.000 0.000 0.289 244 I C 0.119 176.282 176.117 0.077 0.000 1.021 244 I CA -0.277 61.066 61.300 0.072 0.000 1.224 244 I CB 1.266 39.309 38.000 0.071 0.000 1.376 244 I HN 0.475 nan 8.210 nan 0.000 0.470 245 S N 4.303 120.051 115.700 0.079 0.000 2.429 245 S HA 0.491 4.961 4.470 0.000 0.000 0.302 245 S C 0.170 174.818 174.600 0.080 0.000 1.115 245 S CA -0.426 57.830 58.200 0.093 0.000 1.095 245 S CB 0.424 63.694 63.200 0.117 0.000 0.987 245 S HN 0.707 nan 8.310 nan 0.000 0.474 246 T N 0.803 115.404 114.554 0.079 0.000 3.734 246 T HA 0.195 4.545 4.350 0.000 0.000 0.238 246 T C 0.592 175.334 174.700 0.070 0.000 1.205 246 T CA -0.394 61.747 62.100 0.069 0.000 1.606 246 T CB -0.283 68.623 68.868 0.062 0.000 0.832 246 T HN 0.551 nan 8.240 nan 0.000 0.655 247 T N -1.059 113.543 114.554 0.080 0.000 3.235 247 T HA 0.546 4.896 4.350 0.000 0.000 0.251 247 T C 1.334 176.059 174.700 0.043 0.000 1.060 247 T CA 0.194 62.338 62.100 0.074 0.000 0.949 247 T CB -0.624 68.313 68.868 0.114 0.000 1.020 247 T HN 1.517 nan 8.240 nan 0.000 0.564 248 G N 2.207 111.028 108.800 0.035 0.000 2.782 248 G HA2 -0.102 3.858 3.960 0.000 0.000 0.228 248 G HA3 -0.102 3.858 3.960 0.000 0.000 0.228 248 G C -0.399 174.507 174.900 0.011 0.000 1.372 248 G CA -0.349 44.747 45.100 -0.007 0.000 0.862 248 G HN 1.200 nan 8.290 nan 0.000 0.547 249 H N -0.304 118.781 119.070 0.026 0.000 2.546 249 H HA 0.666 5.222 4.556 0.000 0.000 0.365 249 H C 0.603 175.947 175.328 0.027 0.000 1.220 249 H CA -0.240 55.819 56.048 0.019 0.000 1.386 249 H CB 0.561 30.324 29.762 0.002 0.000 1.510 249 H HN 0.569 nan 8.280 nan 0.000 0.591 250 D N 0.059 120.582 120.400 0.206 0.000 2.703 250 D HA 0.224 4.864 4.640 0.000 0.000 0.225 250 D C 0.463 176.833 176.300 0.117 0.000 1.119 250 D CA 2.306 56.385 54.000 0.131 0.000 0.845 250 D CB 0.177 41.044 40.800 0.110 0.000 1.182 250 D HN 0.938 nan 8.370 nan 0.000 0.493 251 G N 2.779 111.615 108.800 0.061 0.000 2.313 251 G HA2 0.189 4.149 3.960 0.000 0.000 0.296 251 G HA3 0.189 4.149 3.960 0.000 0.000 0.296 251 G C -2.215 172.708 174.900 0.038 0.000 1.356 251 G CA -0.572 44.553 45.100 0.041 0.000 0.833 251 G HN 0.253 nan 8.290 nan 0.000 0.552 252 P HA -0.018 nan 4.420 nan 0.000 0.218 252 P C 1.782 179.109 177.300 0.045 0.000 1.154 252 P CA 3.597 66.717 63.100 0.034 0.000 0.872 252 P CB 0.022 31.735 31.700 0.022 0.000 0.790 253 F N -0.951 119.021 119.950 0.038 0.000 2.514 253 F HA 0.488 5.015 4.527 0.000 0.000 0.281 253 F C 1.669 177.513 175.800 0.072 0.000 1.060 253 F CA 0.048 58.078 58.000 0.050 0.000 1.397 253 F CB -1.044 37.974 39.000 0.031 0.000 1.129 253 F HN -0.024 nan 8.300 nan 0.000 0.620 254 G N -1.786 107.036 108.800 0.038 0.000 2.684 254 G HA2 0.516 4.477 3.960 0.000 0.000 0.255 254 G HA3 0.516 4.477 3.960 0.000 0.000 0.255 254 G C 1.056 176.007 174.900 0.085 0.000 1.219 254 G CA 0.228 45.352 45.100 0.040 0.000 0.901 254 G HN 2.081 nan 8.290 nan 0.000 0.548 255 A N -1.091 121.782 122.820 0.089 0.000 2.791 255 A HA -0.226 4.094 4.320 0.000 0.000 0.292 255 A C 1.017 178.656 177.584 0.090 0.000 1.487 255 A CA 1.417 53.505 52.037 0.085 0.000 0.760 255 A CB -2.054 16.985 19.000 0.066 0.000 1.031 255 A HN 1.569 nan 8.150 nan 0.000 0.503 256 F N 0.819 120.780 119.950 0.019 0.000 2.084 256 F HA -0.071 4.457 4.527 0.000 0.000 0.296 256 F C 2.233 178.044 175.800 0.017 0.000 1.111 256 F CA 2.557 60.568 58.000 0.018 0.000 1.224 256 F CB -0.275 38.737 39.000 0.020 0.000 0.991 256 F HN 0.296 nan 8.300 nan 0.000 0.471 257 S N -0.128 115.569 115.700 -0.005 0.000 2.368 257 S HA -0.158 4.312 4.470 0.000 0.000 0.224 257 S C 2.166 176.668 174.600 -0.163 0.000 1.029 257 S CA 1.214 59.352 58.200 -0.103 0.000 0.988 257 S CB -0.607 62.658 63.200 0.108 0.000 0.838 257 S HN 0.282 nan 8.310 nan 0.000 0.462 258 V N 1.525 121.387 119.914 -0.087 0.000 2.358 258 V HA -0.133 3.987 4.120 0.000 0.000 0.246 258 V C 2.185 178.214 176.094 -0.109 0.000 1.047 258 V CA 1.678 63.937 62.300 -0.068 0.000 1.035 258 V CB -0.344 31.467 31.823 -0.020 0.000 0.658 258 V HN 0.377 nan 8.190 nan 0.000 0.452 259 K N -0.672 119.638 120.400 -0.150 0.000 2.217 259 K HA -0.125 4.195 4.320 0.000 0.000 0.202 259 K C 2.283 178.754 176.600 -0.214 0.000 1.051 259 K CA 0.780 56.977 56.287 -0.150 0.000 0.952 259 K CB -0.107 32.319 32.500 -0.122 0.000 0.736 259 K HN 0.120 nan 8.250 nan 0.000 0.453 260 R N 1.282 121.560 120.500 -0.370 0.000 2.115 260 R HA 0.033 4.373 4.340 0.000 0.000 0.226 260 R C 1.671 177.855 176.300 -0.195 0.000 1.100 260 R CA 1.131 57.014 56.100 -0.362 0.000 0.980 260 R CB -0.530 29.386 30.300 -0.639 0.000 0.875 260 R HN 0.145 nan 8.270 nan 0.000 0.445 261 L N -0.452 120.676 121.223 -0.158 0.000 2.131 261 L HA -0.141 4.199 4.340 0.000 0.000 0.210 261 L C 2.094 178.922 176.870 -0.071 0.000 1.092 261 L CA 0.938 55.724 54.840 -0.090 0.000 0.759 261 L CB -0.337 41.682 42.059 -0.066 0.000 0.903 261 L HN 0.016 nan 8.230 nan 0.000 0.435 262 V N -0.591 119.276 119.914 -0.077 0.000 2.379 262 V HA -0.212 3.908 4.120 0.000 0.000 0.245 262 V C 2.580 178.642 176.094 -0.053 0.000 1.044 262 V CA 1.863 64.129 62.300 -0.056 0.000 1.036 262 V CB -0.434 31.357 31.823 -0.052 0.000 0.664 262 V HN 0.608 nan 8.190 nan 0.000 0.453 263 S N -0.415 115.245 115.700 -0.068 0.000 2.453 263 S HA -0.045 4.425 4.470 0.000 0.000 0.231 263 S C 1.647 176.220 174.600 -0.046 0.000 1.005 263 S CA 1.027 59.194 58.200 -0.054 0.000 0.949 263 S CB -0.452 62.710 63.200 -0.063 0.000 0.774 263 S HN 0.536 nan 8.310 nan 0.000 0.510 264 M N 0.990 120.559 119.600 -0.053 0.000 2.530 264 M HA 0.257 4.737 4.480 0.000 0.000 0.231 264 M C -0.324 175.958 176.300 -0.030 0.000 1.180 264 M CA -0.061 55.216 55.300 -0.039 0.000 0.985 264 M CB -0.094 32.481 32.600 -0.041 0.000 1.623 264 M HN -0.020 nan 8.290 nan 0.000 0.475 265 K N 0.916 121.297 120.400 -0.031 0.000 3.071 265 K HA -0.199 4.121 4.320 0.000 0.000 0.262 265 K C 0.444 177.030 176.600 -0.022 0.000 0.977 265 K CA 0.604 56.876 56.287 -0.025 0.000 0.721 265 K CB -1.543 30.945 32.500 -0.020 0.000 1.293 265 K HN 0.492 nan 8.250 nan 0.000 0.475 266 Q N -1.230 118.555 119.800 -0.025 0.000 2.378 266 Q HA 0.254 4.594 4.340 0.000 0.000 0.229 266 Q C 0.730 176.718 176.000 -0.019 0.000 0.882 266 Q CA 0.590 56.381 55.803 -0.019 0.000 0.936 266 Q CB 0.574 29.300 28.738 -0.020 0.000 1.092 266 Q HN 0.311 nan 8.270 nan 0.000 0.535 267 M N 0.232 119.818 119.600 -0.024 0.000 2.602 267 M HA 0.250 4.730 4.480 0.000 0.000 0.312 267 M C 0.793 177.080 176.300 -0.021 0.000 1.181 267 M CA -0.289 54.998 55.300 -0.022 0.000 0.910 267 M CB 1.849 34.432 32.600 -0.028 0.000 1.723 267 M HN -0.144 nan 8.290 nan 0.000 0.459 268 E N 1.746 121.936 120.200 -0.017 0.000 2.033 268 E HA 0.011 4.361 4.350 0.000 0.000 0.189 268 E C 0.531 177.121 176.600 -0.017 0.000 0.979 268 E CA 1.056 57.447 56.400 -0.016 0.000 0.802 268 E CB 0.393 30.085 29.700 -0.013 0.000 0.763 268 E HN 0.704 nan 8.360 nan 0.000 0.449 269 R N -1.602 118.887 120.500 -0.017 0.000 2.855 269 R HA 0.393 4.733 4.340 0.000 0.000 0.274 269 R C -1.557 174.732 176.300 -0.017 0.000 0.997 269 R CA -0.780 55.309 56.100 -0.017 0.000 0.856 269 R CB 0.238 30.529 30.300 -0.014 0.000 1.378 269 R HN -0.086 nan 8.270 nan 0.000 0.462 270 L N 2.179 123.393 121.223 -0.015 0.000 2.313 270 L HA 0.406 4.746 4.340 0.000 0.000 0.283 270 L C 0.940 177.803 176.870 -0.011 0.000 1.013 270 L CA -0.552 54.280 54.840 -0.013 0.000 0.816 270 L CB 1.557 43.609 42.059 -0.011 0.000 1.236 270 L HN 0.649 nan 8.230 nan 0.000 0.419 271 N N 2.656 121.349 118.700 -0.011 0.000 2.149 271 N HA -0.074 4.666 4.740 0.000 0.000 0.188 271 N C 0.641 176.143 175.510 -0.014 0.000 1.019 271 N CA 1.096 54.139 53.050 -0.012 0.000 0.857 271 N CB 0.048 38.528 38.487 -0.013 0.000 0.997 271 N HN 0.811 nan 8.380 nan 0.000 0.426 272 G N 1.293 110.086 108.800 -0.013 0.000 3.039 272 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 272 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 272 G C -0.247 174.637 174.900 -0.027 0.000 1.066 272 G CA -0.163 44.928 45.100 -0.015 0.000 0.774 272 G HN 0.284 nan 8.290 nan 0.000 0.591 273 M N 2.612 122.190 119.600 -0.035 0.000 2.255 273 M HA 0.140 4.620 4.480 0.000 0.000 0.356 273 M C 0.875 177.130 176.300 -0.074 0.000 1.338 273 M CA 0.269 55.528 55.300 -0.068 0.000 0.962 273 M CB 0.190 32.714 32.600 -0.128 0.000 1.877 273 M HN 0.648 nan 8.290 nan 0.000 0.463 274 R N 3.566 124.024 120.500 -0.069 0.000 2.606 274 R HA 0.561 4.901 4.340 0.000 0.000 0.249 274 R C 0.424 176.680 176.300 -0.073 0.000 1.127 274 R CA -0.109 55.955 56.100 -0.060 0.000 1.133 274 R CB -0.158 30.115 30.300 -0.045 0.000 1.243 274 R HN 0.932 nan 8.270 nan 0.000 0.558 275 G N 0.158 108.922 108.800 -0.059 0.000 2.794 275 G HA2 0.057 4.017 3.960 0.000 0.000 0.249 275 G HA3 0.057 4.017 3.960 0.000 0.000 0.249 275 G C -0.370 174.491 174.900 -0.066 0.000 1.236 275 G CA -0.469 44.595 45.100 -0.060 0.000 0.880 275 G HN 0.419 nan 8.290 nan 0.000 0.586 276 L N 0.315 121.500 121.223 -0.064 0.000 2.305 276 L HA 0.409 4.749 4.340 0.000 0.000 0.281 276 L C -0.614 176.224 176.870 -0.055 0.000 1.085 276 L CA -0.330 54.471 54.840 -0.066 0.000 0.813 276 L CB 0.957 42.976 42.059 -0.068 0.000 1.157 276 L HN 0.470 nan 8.230 nan 0.000 0.436 277 D N 5.120 125.486 120.400 -0.056 0.000 2.445 277 D HA 0.117 4.757 4.640 0.000 0.000 0.236 277 D C 0.737 177.006 176.300 -0.052 0.000 1.315 277 D CA -0.301 53.671 54.000 -0.048 0.000 0.924 277 D CB 0.894 41.670 40.800 -0.040 0.000 1.447 277 D HN 0.583 nan 8.370 nan 0.000 0.532 278 M N 0.744 120.309 119.600 -0.058 0.000 2.089 278 M HA -0.260 4.220 4.480 0.000 0.000 0.257 278 M C 2.001 178.270 176.300 -0.052 0.000 1.071 278 M CA 1.934 57.196 55.300 -0.064 0.000 1.096 278 M CB -0.059 32.498 32.600 -0.072 0.000 1.330 278 M HN 0.398 nan 8.290 nan 0.000 0.403 279 Q N -0.238 119.536 119.800 -0.042 0.000 2.061 279 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 279 Q C 2.187 178.169 176.000 -0.030 0.000 0.984 279 Q CA 2.166 57.949 55.803 -0.033 0.000 0.846 279 Q CB -0.033 28.689 28.738 -0.026 0.000 0.902 279 Q HN 0.640 nan 8.270 nan 0.000 0.421 280 S N -0.239 115.442 115.700 -0.031 0.000 2.446 280 S HA 0.106 4.576 4.470 0.000 0.000 0.225 280 S C 1.985 176.565 174.600 -0.032 0.000 1.016 280 S CA 0.426 58.609 58.200 -0.028 0.000 0.943 280 S CB -0.014 63.170 63.200 -0.025 0.000 0.786 280 S HN 0.377 nan 8.310 nan 0.000 0.508 281 A N 2.886 125.682 122.820 -0.040 0.000 1.835 281 A HA -0.138 4.182 4.320 0.000 0.000 0.215 281 A C 2.192 179.750 177.584 -0.044 0.000 1.199 281 A CA 1.561 53.570 52.037 -0.046 0.000 0.615 281 A CB -0.872 18.092 19.000 -0.059 0.000 0.838 281 A HN 0.548 nan 8.150 nan 0.000 0.444 282 E N -0.400 119.771 120.200 -0.049 0.000 2.097 282 E HA -0.246 4.104 4.350 0.000 0.000 0.196 282 E C 1.672 178.251 176.600 -0.035 0.000 1.000 282 E CA 1.391 57.762 56.400 -0.047 0.000 0.804 282 E CB -0.350 29.319 29.700 -0.051 0.000 0.740 282 E HN 0.559 nan 8.360 nan 0.000 0.454 283 D N 0.399 120.782 120.400 -0.029 0.000 2.104 283 D HA -0.132 4.508 4.640 0.000 0.000 0.194 283 D C 1.891 178.179 176.300 -0.019 0.000 0.994 283 D CA 1.560 55.547 54.000 -0.022 0.000 0.830 283 D CB -0.215 40.574 40.800 -0.019 0.000 0.959 283 D HN 0.184 nan 8.370 nan 0.000 0.452 284 A N 0.596 123.404 122.820 -0.021 0.000 1.877 284 A HA -0.146 4.174 4.320 0.000 0.000 0.216 284 A C 2.151 179.726 177.584 -0.015 0.000 1.186 284 A CA 0.949 52.975 52.037 -0.017 0.000 0.620 284 A CB -0.578 18.410 19.000 -0.019 0.000 0.822 284 A HN 0.153 nan 8.150 nan 0.000 0.443 285 I N 0.106 120.664 120.570 -0.020 0.000 2.163 285 I HA -0.197 3.973 4.170 0.000 0.000 0.243 285 I C 2.552 178.661 176.117 -0.013 0.000 1.085 285 I CA 1.293 62.584 61.300 -0.016 0.000 1.347 285 I CB -1.445 36.542 38.000 -0.023 0.000 1.044 285 I HN 0.145 nan 8.210 nan 0.000 0.408 286 V N 1.373 121.276 119.914 -0.019 0.000 2.307 286 V HA -0.227 3.893 4.120 0.000 0.000 0.245 286 V C 2.137 178.225 176.094 -0.009 0.000 1.045 286 V CA 1.731 64.019 62.300 -0.019 0.000 1.024 286 V CB -0.768 31.038 31.823 -0.027 0.000 0.651 286 V HN 0.417 nan 8.190 nan 0.000 0.449 287 N N 0.563 119.258 118.700 -0.007 0.000 2.396 287 N HA -0.056 4.684 4.740 0.000 0.000 0.180 287 N C 1.331 176.844 175.510 0.006 0.000 1.028 287 N CA 0.777 53.827 53.050 0.000 0.000 0.893 287 N CB -0.273 38.213 38.487 -0.002 0.000 0.967 287 N HN 0.524 nan 8.380 nan 0.000 0.440 288 N N 0.076 118.778 118.700 0.004 0.000 2.236 288 N HA 0.017 4.757 4.740 0.000 0.000 0.196 288 N C -0.304 175.213 175.510 0.012 0.000 1.114 288 N CA 0.162 53.216 53.050 0.007 0.000 0.859 288 N CB 0.447 38.935 38.487 0.002 0.000 0.982 288 N HN -0.012 nan 8.380 nan 0.000 0.493 289 T N 2.998 117.560 114.554 0.013 0.000 2.784 289 T HA 0.181 4.531 4.350 0.000 0.000 0.291 289 T C 0.502 175.218 174.700 0.028 0.000 0.942 289 T CA 0.288 62.399 62.100 0.019 0.000 1.161 289 T CB 0.189 69.067 68.868 0.017 0.000 0.885 289 T HN 0.412 nan 8.240 nan 0.000 0.534 290 R N 1.526 122.042 120.500 0.027 0.000 2.835 290 R HA 0.391 4.731 4.340 0.000 0.000 0.271 290 R C -1.191 175.124 176.300 0.025 0.000 1.013 290 R CA -1.018 55.100 56.100 0.029 0.000 0.876 290 R CB 0.413 30.728 30.300 0.025 0.000 1.348 290 R HN 0.383 nan 8.270 nan 0.000 0.453 291 E N 1.071 121.283 120.200 0.021 0.000 2.081 291 E HA 0.061 4.411 4.350 0.000 0.000 0.270 291 E C 0.388 176.994 176.600 0.012 0.000 1.180 291 E CA -0.276 56.134 56.400 0.016 0.000 0.926 291 E CB 0.325 30.031 29.700 0.010 0.000 1.035 291 E HN 0.468 nan 8.360 nan 0.000 0.418 292 I N 4.094 124.672 120.570 0.013 0.000 2.202 292 I HA -0.104 4.066 4.170 0.000 0.000 0.242 292 I C 0.951 177.071 176.117 0.005 0.000 1.091 292 I CA 0.969 62.274 61.300 0.009 0.000 1.368 292 I CB -0.221 37.784 38.000 0.009 0.000 1.058 292 I HN 0.316 nan 8.210 nan 0.000 0.410 293 V N 0.049 119.966 119.914 0.005 0.000 3.078 293 V HA 0.314 4.434 4.120 0.000 0.000 0.311 293 V C -2.445 173.648 176.094 -0.001 0.000 1.138 293 V CA -1.635 60.667 62.300 0.003 0.000 1.007 293 V CB 2.170 33.995 31.823 0.002 0.000 1.045 293 V HN -0.048 nan 8.190 nan 0.000 0.432 294 P HA 0.197 nan 4.420 nan 0.000 0.260 294 P C 0.786 178.077 177.300 -0.015 0.000 1.185 294 P CA 1.758 64.846 63.100 -0.020 0.000 0.763 294 P CB 0.288 31.967 31.700 -0.034 0.000 0.776 295 G N 2.268 111.059 108.800 -0.016 0.000 2.199 295 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 295 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 295 G C -0.324 174.585 174.900 0.014 0.000 0.982 295 G CA -0.125 44.970 45.100 -0.009 0.000 0.632 295 G HN 0.579 nan 8.290 nan 0.000 0.529 296 L N 1.542 122.775 121.223 0.017 0.000 2.342 296 L HA 0.782 5.122 4.340 0.000 0.000 0.276 296 L C -0.231 176.657 176.870 0.031 0.000 0.997 296 L CA -1.195 53.663 54.840 0.030 0.000 0.838 296 L CB 1.089 43.164 42.059 0.027 0.000 1.224 296 L HN 0.157 nan 8.230 nan 0.000 0.416 297 I N 5.436 126.031 120.570 0.041 0.000 2.377 297 I HA 0.505 4.675 4.170 0.000 0.000 0.293 297 I C -0.642 175.502 176.117 0.045 0.000 0.987 297 I CA -0.867 60.457 61.300 0.041 0.000 1.185 297 I CB 1.915 39.943 38.000 0.047 0.000 1.341 297 I HN 0.247 nan 8.210 nan 0.000 0.455 298 V N 4.861 124.798 119.914 0.038 0.000 2.628 298 V HA 0.863 4.983 4.120 0.000 0.000 0.306 298 V C 0.361 176.476 176.094 0.035 0.000 1.045 298 V CA -0.321 62.003 62.300 0.040 0.000 0.905 298 V CB 1.662 33.504 31.823 0.033 0.000 0.997 298 V HN 0.963 nan 8.190 nan 0.000 0.436 299 G N 1.183 110.005 108.800 0.038 0.000 2.788 299 G HA2 0.772 4.732 3.960 0.000 0.000 0.293 299 G HA3 0.772 4.732 3.960 0.000 0.000 0.293 299 G C -0.027 174.892 174.900 0.032 0.000 1.392 299 G CA 0.146 45.264 45.100 0.029 0.000 0.810 299 G HN 1.516 nan 8.290 nan 0.000 0.508 300 G N -0.918 107.895 108.800 0.022 0.000 2.641 300 G HA2 -0.101 3.859 3.960 0.000 0.000 0.254 300 G HA3 -0.101 3.859 3.960 0.000 0.000 0.254 300 G C 1.040 175.959 174.900 0.031 0.000 1.315 300 G CA 0.440 45.556 45.100 0.026 0.000 0.907 300 G HN 0.808 nan 8.290 nan 0.000 0.572 301 M N 0.347 119.975 119.600 0.048 0.000 2.460 301 M HA 0.012 4.492 4.480 0.000 0.000 0.263 301 M C 2.206 178.559 176.300 0.090 0.000 1.071 301 M CA 1.860 57.206 55.300 0.077 0.000 1.096 301 M CB -1.190 31.504 32.600 0.157 0.000 1.408 301 M HN 0.782 nan 8.290 nan 0.000 0.463 302 E N 0.246 120.490 120.200 0.074 0.000 2.153 302 E HA -0.227 4.123 4.350 0.000 0.000 0.194 302 E C 1.930 178.560 176.600 0.050 0.000 0.988 302 E CA 0.862 57.304 56.400 0.071 0.000 0.811 302 E CB 0.017 29.756 29.700 0.066 0.000 0.746 302 E HN 0.293 nan 8.360 nan 0.000 0.466 303 L N 0.944 122.190 121.223 0.038 0.000 2.083 303 L HA -0.187 4.153 4.340 0.000 0.000 0.209 303 L C 2.405 179.284 176.870 0.015 0.000 1.083 303 L CA 2.249 57.103 54.840 0.023 0.000 0.752 303 L CB -0.656 41.414 42.059 0.017 0.000 0.899 303 L HN 0.186 nan 8.230 nan 0.000 0.433 304 S N -1.773 113.937 115.700 0.016 0.000 2.419 304 S HA -0.173 4.297 4.470 0.000 0.000 0.235 304 S C 1.827 176.427 174.600 0.000 0.000 1.019 304 S CA 1.034 59.234 58.200 -0.001 0.000 0.982 304 S CB -0.525 62.667 63.200 -0.014 0.000 0.789 304 S HN 0.509 nan 8.310 nan 0.000 0.490 305 E N 1.260 121.472 120.200 0.020 0.000 2.046 305 E HA 0.060 4.410 4.350 0.000 0.000 0.190 305 E C 1.988 178.590 176.600 0.004 0.000 0.982 305 E CA 0.993 57.404 56.400 0.018 0.000 0.800 305 E CB -0.426 29.298 29.700 0.039 0.000 0.756 305 E HN 0.659 nan 8.360 nan 0.000 0.449 306 I N 0.957 121.530 120.570 0.005 0.000 2.406 306 I HA -0.206 3.964 4.170 0.000 0.000 0.249 306 I C 0.960 177.074 176.117 -0.004 0.000 1.122 306 I CA 1.250 62.549 61.300 -0.002 0.000 1.431 306 I CB 0.210 38.209 38.000 -0.001 0.000 1.087 306 I HN -0.121 nan 8.210 nan 0.000 0.424 307 D N 0.999 121.397 120.400 -0.003 0.000 2.348 307 D HA 0.104 4.745 4.640 0.000 0.000 0.211 307 D C 1.349 177.643 176.300 -0.011 0.000 0.998 307 D CA 1.031 55.028 54.000 -0.006 0.000 0.873 307 D CB 0.133 40.930 40.800 -0.005 0.000 0.925 307 D HN 0.494 nan 8.370 nan 0.000 0.524 308 G N 0.717 109.509 108.800 -0.013 0.000 2.246 308 G HA2 -0.149 3.812 3.960 0.000 0.000 0.273 308 G HA3 -0.149 3.812 3.960 0.000 0.000 0.273 308 G C 0.449 175.335 174.900 -0.024 0.000 1.055 308 G CA 0.301 45.390 45.100 -0.019 0.000 0.851 308 G HN 0.567 nan 8.290 nan 0.000 0.500 309 A N -0.332 122.473 122.820 -0.025 0.000 2.287 309 A HA 0.712 5.032 4.320 0.000 0.000 0.273 309 A C 0.769 178.328 177.584 -0.043 0.000 1.091 309 A CA -0.415 51.604 52.037 -0.030 0.000 0.817 309 A CB 0.459 19.444 19.000 -0.026 0.000 1.069 309 A HN 0.438 nan 8.150 nan 0.000 0.492 310 N N 0.186 118.858 118.700 -0.046 0.000 2.381 310 N HA 0.242 4.982 4.740 0.000 0.000 0.254 310 N C 0.026 175.493 175.510 -0.071 0.000 1.264 310 N CA -0.023 52.992 53.050 -0.057 0.000 0.942 310 N CB 0.543 38.999 38.487 -0.051 0.000 1.190 310 N HN 0.731 nan 8.380 nan 0.000 0.495 311 R N -0.308 120.138 120.500 -0.090 0.000 2.643 311 R HA 0.404 4.744 4.340 0.000 0.000 0.272 311 R C 0.933 177.174 176.300 -0.099 0.000 0.995 311 R CA -0.671 55.364 56.100 -0.108 0.000 1.032 311 R CB 0.730 30.938 30.300 -0.154 0.000 1.126 311 R HN 0.497 nan 8.270 nan 0.000 0.505 312 M N -0.372 119.162 119.600 -0.111 0.000 2.333 312 M HA 0.255 4.735 4.480 0.000 0.000 0.257 312 M C 0.563 176.780 176.300 -0.137 0.000 1.078 312 M CA 0.770 55.999 55.300 -0.119 0.000 1.005 312 M CB -0.476 32.046 32.600 -0.130 0.000 1.444 312 M HN 0.977 nan 8.290 nan 0.000 0.496 313 G N 2.857 111.575 108.800 -0.136 0.000 2.552 313 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 313 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 313 G C -2.358 172.427 174.900 -0.192 0.000 1.234 313 G CA 0.003 45.026 45.100 -0.128 0.000 0.944 313 G HN 0.470 nan 8.290 nan 0.000 0.568 314 P HA 0.357 nan 4.420 nan 0.000 0.226 314 P C -0.370 176.827 177.300 -0.172 0.000 1.783 314 P CA 0.837 63.843 63.100 -0.156 0.000 0.980 314 P CB 0.214 31.910 31.700 -0.006 0.000 1.967 315 T N 0.481 114.810 114.554 -0.375 0.000 3.071 315 T HA 0.447 4.797 4.350 0.000 0.000 0.311 315 T C -0.311 174.152 174.700 -0.397 0.000 1.042 315 T CA -0.332 61.642 62.100 -0.210 0.000 1.028 315 T CB 0.453 69.245 68.868 -0.126 0.000 1.068 315 T HN -0.169 nan 8.240 nan 0.000 0.451 316 F N 2.409 122.294 119.950 -0.110 0.000 2.695 316 F HA 0.327 4.854 4.527 0.000 0.000 0.303 316 F C 2.182 177.891 175.800 -0.153 0.000 1.091 316 F CA -0.228 57.687 58.000 -0.142 0.000 1.300 316 F CB -0.139 38.725 39.000 -0.227 0.000 1.071 316 F HN 0.708 nan 8.300 nan 0.000 0.578 317 G N 0.859 109.668 108.800 0.016 0.000 2.491 317 G HA2 -0.311 3.650 3.960 0.000 0.000 0.218 317 G HA3 -0.311 3.650 3.960 0.000 0.000 0.218 317 G C 1.974 176.850 174.900 -0.041 0.000 1.180 317 G CA 1.162 46.249 45.100 -0.022 0.000 0.774 317 G HN 0.410 nan 8.290 nan 0.000 0.562 318 A N 0.378 123.169 122.820 -0.049 0.000 1.883 318 A HA -0.054 4.266 4.320 0.000 0.000 0.217 318 A C 2.487 180.041 177.584 -0.051 0.000 1.186 318 A CA 2.351 54.356 52.037 -0.052 0.000 0.624 318 A CB -0.379 18.587 19.000 -0.056 0.000 0.822 318 A HN 0.306 nan 8.150 nan 0.000 0.444 319 M N -0.233 119.346 119.600 -0.036 0.000 2.080 319 M HA -0.169 4.311 4.480 0.000 0.000 0.260 319 M C 2.526 178.801 176.300 -0.042 0.000 1.068 319 M CA 1.748 57.043 55.300 -0.007 0.000 1.109 319 M CB -1.817 30.819 32.600 0.060 0.000 1.342 319 M HN 0.487 nan 8.290 nan 0.000 0.405 320 A N 0.520 123.295 122.820 -0.075 0.000 1.851 320 A HA -0.139 4.181 4.320 0.000 0.000 0.216 320 A C 2.312 179.662 177.584 -0.390 0.000 1.195 320 A CA 1.549 53.441 52.037 -0.241 0.000 0.622 320 A CB -1.049 17.842 19.000 -0.181 0.000 0.831 320 A HN 0.500 nan 8.150 nan 0.000 0.444 321 L N -0.488 120.592 121.223 -0.238 0.000 2.275 321 L HA -0.102 4.238 4.340 0.000 0.000 0.215 321 L C 2.784 179.577 176.870 -0.129 0.000 1.119 321 L CA 1.278 56.005 54.840 -0.188 0.000 0.790 321 L CB -0.415 41.586 42.059 -0.097 0.000 0.919 321 L HN 0.519 nan 8.230 nan 0.000 0.443 322 S N 0.210 115.851 115.700 -0.097 0.000 2.406 322 S HA -0.078 4.392 4.470 0.000 0.000 0.228 322 S C 2.014 176.583 174.600 -0.051 0.000 1.020 322 S CA 1.148 59.318 58.200 -0.052 0.000 0.965 322 S CB -0.190 62.992 63.200 -0.030 0.000 0.798 322 S HN 0.503 nan 8.310 nan 0.000 0.488 323 G N 1.071 109.815 108.800 -0.092 0.000 2.421 323 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 323 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 323 G C 1.456 176.317 174.900 -0.066 0.000 1.171 323 G CA 1.180 46.237 45.100 -0.072 0.000 0.775 323 G HN 0.470 nan 8.290 nan 0.000 0.543 324 V N 1.264 121.092 119.914 -0.144 0.000 2.295 324 V HA -0.170 3.950 4.120 0.000 0.000 0.246 324 V C 2.652 178.748 176.094 0.003 0.000 1.049 324 V CA 2.270 64.527 62.300 -0.072 0.000 1.024 324 V CB -0.531 31.225 31.823 -0.112 0.000 0.648 324 V HN 0.357 nan 8.190 nan 0.000 0.447 325 K N 1.418 121.812 120.400 -0.010 0.000 2.044 325 K HA -0.159 4.161 4.320 0.000 0.000 0.210 325 K C 2.067 178.721 176.600 0.089 0.000 1.049 325 K CA 2.019 58.331 56.287 0.041 0.000 0.927 325 K CB -0.950 31.561 32.500 0.018 0.000 0.713 325 K HN 0.400 nan 8.250 nan 0.000 0.443 326 A N 0.419 123.272 122.820 0.055 0.000 1.902 326 A HA -0.055 4.265 4.320 0.000 0.000 0.217 326 A C 2.392 180.024 177.584 0.079 0.000 1.181 326 A CA 2.187 54.261 52.037 0.062 0.000 0.623 326 A CB -1.112 17.916 19.000 0.046 0.000 0.818 326 A HN 0.448 nan 8.150 nan 0.000 0.443 327 A N -1.136 121.735 122.820 0.084 0.000 1.902 327 A HA -0.188 4.132 4.320 0.000 0.000 0.217 327 A C 2.038 179.692 177.584 0.117 0.000 1.181 327 A CA 2.162 54.253 52.037 0.089 0.000 0.623 327 A CB -0.856 18.198 19.000 0.091 0.000 0.818 327 A HN 0.718 nan 8.150 nan 0.000 0.443 328 H N -0.189 118.897 119.070 0.025 0.000 2.321 328 H HA -0.078 4.478 4.556 0.000 0.000 0.300 328 H C 2.066 177.412 175.328 0.030 0.000 1.087 328 H CA 1.887 57.950 56.048 0.025 0.000 1.319 328 H CB 0.037 29.812 29.762 0.022 0.000 1.379 328 H HN 0.394 nan 8.280 nan 0.000 0.501 329 E N 0.206 120.449 120.200 0.072 0.000 2.058 329 E HA -0.169 4.181 4.350 0.000 0.000 0.194 329 E C 2.414 179.020 176.600 0.010 0.000 0.997 329 E CA 0.992 57.399 56.400 0.011 0.000 0.801 329 E CB -0.607 29.121 29.700 0.046 0.000 0.746 329 E HN 0.576 nan 8.360 nan 0.000 0.450 330 A N 1.316 124.164 122.820 0.045 0.000 1.892 330 A HA -0.205 4.115 4.320 0.000 0.000 0.218 330 A C 2.366 180.006 177.584 0.094 0.000 1.188 330 A CA 1.547 53.632 52.037 0.080 0.000 0.631 330 A CB -0.786 18.265 19.000 0.086 0.000 0.822 330 A HN 0.207 nan 8.150 nan 0.000 0.447 331 I N -1.082 119.503 120.570 0.025 0.000 2.179 331 I HA -0.269 3.901 4.170 0.000 0.000 0.242 331 I C 2.733 178.852 176.117 0.004 0.000 1.088 331 I CA 1.797 63.096 61.300 -0.001 0.000 1.357 331 I CB -0.351 37.615 38.000 -0.057 0.000 1.051 331 I HN 0.406 nan 8.210 nan 0.000 0.409 332 R N 0.565 121.014 120.500 -0.084 0.000 2.127 332 R HA -0.149 4.191 4.340 0.000 0.000 0.238 332 R C 2.035 178.328 176.300 -0.011 0.000 1.134 332 R CA 1.436 57.484 56.100 -0.086 0.000 0.975 332 R CB -0.022 30.187 30.300 -0.152 0.000 0.865 332 R HN 0.207 nan 8.270 nan 0.000 0.447 333 V N 0.436 120.362 119.914 0.020 0.000 3.471 333 V HA -0.053 4.067 4.120 0.000 0.000 0.258 333 V C 1.473 177.587 176.094 0.033 0.000 1.192 333 V CA 0.383 62.694 62.300 0.018 0.000 1.116 333 V CB -0.301 31.527 31.823 0.009 0.000 0.792 333 V HN 0.277 nan 8.190 nan 0.000 0.459 334 F N 1.896 121.825 119.950 -0.035 0.000 2.015 334 F HA -0.300 4.227 4.527 0.000 0.000 0.297 334 F C 2.289 178.074 175.800 -0.026 0.000 1.141 334 F CA 2.547 60.530 58.000 -0.027 0.000 1.192 334 F CB -0.368 38.617 39.000 -0.026 0.000 0.957 334 F HN 0.268 nan 8.300 nan 0.000 0.491 335 D N 0.378 120.843 120.400 0.109 0.000 2.149 335 D HA -0.230 4.410 4.640 0.000 0.000 0.194 335 D C 2.212 178.433 176.300 -0.132 0.000 1.001 335 D CA 1.730 55.730 54.000 0.001 0.000 0.849 335 D CB -0.777 40.076 40.800 0.089 0.000 0.939 335 D HN 0.323 nan 8.370 nan 0.000 0.449 336 L N 1.441 122.603 121.223 -0.102 0.000 1.961 336 L HA -0.154 4.186 4.340 0.000 0.000 0.210 336 L C 2.144 178.920 176.870 -0.155 0.000 1.072 336 L CA 1.762 56.539 54.840 -0.105 0.000 0.749 336 L CB -0.415 41.600 42.059 -0.074 0.000 0.889 336 L HN -0.181 nan 8.230 nan 0.000 0.432 337 R N 0.133 120.518 120.500 -0.192 0.000 2.127 337 R HA -0.182 4.158 4.340 0.000 0.000 0.238 337 R C 2.214 178.351 176.300 -0.271 0.000 1.134 337 R CA 1.399 57.377 56.100 -0.204 0.000 0.975 337 R CB -0.958 29.228 30.300 -0.189 0.000 0.865 337 R HN 0.380 nan 8.270 nan 0.000 0.447 338 K N 1.189 121.328 120.400 -0.436 0.000 2.057 338 K HA -0.020 4.300 4.320 0.000 0.000 0.207 338 K C 1.878 178.344 176.600 -0.223 0.000 1.049 338 K CA 1.669 57.690 56.287 -0.443 0.000 0.931 338 K CB -0.402 31.701 32.500 -0.662 0.000 0.714 338 K HN 0.101 nan 8.250 nan 0.000 0.440 339 A N 0.524 123.238 122.820 -0.177 0.000 1.898 339 A HA -0.165 4.155 4.320 0.000 0.000 0.216 339 A C 2.008 179.536 177.584 -0.093 0.000 1.181 339 A CA 1.629 53.602 52.037 -0.106 0.000 0.620 339 A CB -0.515 18.435 19.000 -0.084 0.000 0.819 339 A HN 0.542 nan 8.150 nan 0.000 0.442 340 Q N -0.798 118.939 119.800 -0.106 0.000 2.369 340 Q HA -0.030 4.310 4.340 0.000 0.000 0.206 340 Q C 1.720 177.674 176.000 -0.077 0.000 0.963 340 Q CA 0.972 56.724 55.803 -0.086 0.000 0.894 340 Q CB -0.133 28.549 28.738 -0.093 0.000 0.965 340 Q HN 0.775 nan 8.270 nan 0.000 0.475 341 N N -0.110 118.534 118.700 -0.094 0.000 2.409 341 N HA -0.040 4.700 4.740 0.000 0.000 0.174 341 N C -0.069 175.406 175.510 -0.058 0.000 1.037 341 N CA 0.019 53.024 53.050 -0.076 0.000 0.898 341 N CB 0.623 39.054 38.487 -0.092 0.000 1.010 341 N HN 0.147 nan 8.380 nan 0.000 0.445 342 D N 0.000 120.363 120.400 -0.061 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 342 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683