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 1u1g_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.563 174.600 -0.061 0.000 1.055 4 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 4 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 5 D N 1.196 121.554 120.400 -0.070 0.000 2.354 5 D HA 0.178 4.818 4.640 0.000 0.000 0.209 5 D C 0.885 177.083 176.300 -0.171 0.000 1.015 5 D CA 1.251 55.190 54.000 -0.102 0.000 0.867 5 D CB 0.556 41.311 40.800 -0.074 0.000 0.933 5 D HN 0.545 nan 8.370 nan 0.000 0.520 6 V N -3.321 116.496 119.914 -0.161 0.000 3.126 6 V HA 0.404 4.524 4.120 0.000 0.000 0.314 6 V C 0.721 176.716 176.094 -0.166 0.000 1.138 6 V CA -0.852 61.318 62.300 -0.217 0.000 1.034 6 V CB 1.218 32.979 31.823 -0.103 0.000 1.075 6 V HN -0.279 nan 8.190 nan 0.000 0.442 7 F N 0.160 120.064 119.950 -0.077 0.000 2.293 7 F HA 0.170 4.697 4.527 0.000 0.000 0.297 7 F C 2.011 177.575 175.800 -0.394 0.000 1.089 7 F CA 2.084 59.950 58.000 -0.224 0.000 1.377 7 F CB -0.550 38.305 39.000 -0.242 0.000 1.051 7 F HN 0.748 nan 8.300 nan 0.000 0.511 8 H N -2.314 116.801 119.070 0.075 0.000 2.735 8 H HA 0.263 4.819 4.556 0.000 0.000 0.250 8 H C 1.949 177.265 175.328 -0.019 0.000 0.948 8 H CA 0.310 56.361 56.048 0.006 0.000 1.137 8 H CB 0.017 29.727 29.762 -0.086 0.000 1.440 8 H HN -0.042 nan 8.280 nan 0.000 0.444 9 L N -0.126 121.125 121.223 0.047 0.000 2.313 9 L HA 0.147 4.487 4.340 0.000 0.000 0.214 9 L C 1.042 178.021 176.870 0.182 0.000 1.119 9 L CA 0.773 55.663 54.840 0.082 0.000 0.809 9 L CB -0.216 41.844 42.059 0.003 0.000 0.933 9 L HN 0.551 nan 8.230 nan 0.000 0.449 10 G N 1.295 110.135 108.800 0.066 0.000 2.272 10 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 10 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 10 G C -0.246 174.713 174.900 0.098 0.000 1.067 10 G CA 0.059 45.204 45.100 0.074 0.000 0.902 10 G HN 0.248 nan 8.290 nan 0.000 0.500 11 L N -0.152 121.097 121.223 0.044 0.000 2.354 11 L HA 0.846 5.186 4.340 0.000 0.000 0.264 11 L C 0.686 177.554 176.870 -0.003 0.000 1.008 11 L CA -0.622 54.234 54.840 0.027 0.000 0.819 11 L CB 2.429 44.506 42.059 0.030 0.000 1.339 11 L HN 0.349 nan 8.230 nan 0.000 0.420 12 T N -3.156 111.394 114.554 -0.007 0.000 2.950 12 T HA 0.329 4.679 4.350 0.000 0.000 0.288 12 T C 0.656 175.346 174.700 -0.017 0.000 1.035 12 T CA -0.808 61.281 62.100 -0.018 0.000 1.028 12 T CB 2.091 70.949 68.868 -0.017 0.000 1.109 12 T HN 0.615 nan 8.240 nan 0.000 0.514 13 K N 0.344 120.732 120.400 -0.021 0.000 2.103 13 K HA -0.120 4.200 4.320 0.000 0.000 0.207 13 K C 1.864 178.455 176.600 -0.016 0.000 1.048 13 K CA 1.360 57.636 56.287 -0.019 0.000 0.930 13 K CB -0.143 32.345 32.500 -0.021 0.000 0.716 13 K HN 0.501 nan 8.250 nan 0.000 0.444 14 N N 1.192 119.882 118.700 -0.016 0.000 2.381 14 N HA -0.123 4.617 4.740 0.000 0.000 0.182 14 N C 0.895 176.396 175.510 -0.016 0.000 1.025 14 N CA 0.951 53.991 53.050 -0.016 0.000 0.888 14 N CB -0.111 38.367 38.487 -0.015 0.000 0.965 14 N HN 0.252 nan 8.380 nan 0.000 0.438 15 D N 0.938 121.329 120.400 -0.015 0.000 2.144 15 D HA -0.078 4.562 4.640 0.000 0.000 0.199 15 D C 1.961 178.253 176.300 -0.015 0.000 0.984 15 D CA 0.513 54.504 54.000 -0.016 0.000 0.834 15 D CB -0.021 40.771 40.800 -0.012 0.000 0.955 15 D HN 0.288 nan 8.370 nan 0.000 0.465 16 L N -0.244 120.972 121.223 -0.012 0.000 2.313 16 L HA -0.031 4.309 4.340 0.000 0.000 0.214 16 L C 0.699 177.561 176.870 -0.014 0.000 1.119 16 L CA 0.453 55.286 54.840 -0.011 0.000 0.809 16 L CB -0.354 41.696 42.059 -0.014 0.000 0.933 16 L HN 0.068 nan 8.230 nan 0.000 0.449 17 Q N -0.320 119.471 119.800 -0.014 0.000 2.481 17 Q HA -0.270 4.070 4.340 0.000 0.000 0.272 17 Q C 0.953 176.944 176.000 -0.015 0.000 1.157 17 Q CA 0.350 56.145 55.803 -0.014 0.000 0.935 17 Q CB -1.581 27.149 28.738 -0.013 0.000 1.338 17 Q HN 0.748 nan 8.270 nan 0.000 0.494 18 G N -2.248 106.542 108.800 -0.017 0.000 2.159 18 G HA2 -0.183 3.777 3.960 0.000 0.000 0.227 18 G HA3 -0.183 3.777 3.960 0.000 0.000 0.227 18 G C 0.194 175.079 174.900 -0.026 0.000 0.986 18 G CA 0.053 45.142 45.100 -0.020 0.000 0.651 18 G HN 1.029 nan 8.290 nan 0.000 0.523 19 A N 0.353 123.155 122.820 -0.029 0.000 2.498 19 A HA 0.645 4.965 4.320 0.000 0.000 0.239 19 A C 1.463 179.011 177.584 -0.060 0.000 1.068 19 A CA 1.702 53.715 52.037 -0.040 0.000 0.766 19 A CB 0.311 19.290 19.000 -0.036 0.000 1.003 19 A HN 1.591 nan 8.150 nan 0.000 0.497 20 T N 0.053 114.560 114.554 -0.077 0.000 3.004 20 T HA 0.380 4.730 4.350 0.000 0.000 0.266 20 T C 0.107 174.702 174.700 -0.174 0.000 0.986 20 T CA 0.054 62.090 62.100 -0.107 0.000 0.902 20 T CB -0.387 68.436 68.868 -0.075 0.000 1.118 20 T HN 0.476 nan 8.240 nan 0.000 0.522 21 L N 1.710 122.839 121.223 -0.157 0.000 2.365 21 L HA 0.863 5.203 4.340 0.000 0.000 0.273 21 L C -1.284 175.478 176.870 -0.180 0.000 1.000 21 L CA -0.898 53.828 54.840 -0.191 0.000 0.819 21 L CB 1.858 43.849 42.059 -0.113 0.000 1.284 21 L HN 0.247 nan 8.230 nan 0.000 0.418 22 A N 5.475 128.150 122.820 -0.241 0.000 2.393 22 A HA 0.721 5.041 4.320 0.000 0.000 0.306 22 A C -1.091 176.472 177.584 -0.035 0.000 1.050 22 A CA -0.525 51.437 52.037 -0.125 0.000 0.724 22 A CB 1.142 20.063 19.000 -0.132 0.000 1.248 22 A HN 0.643 nan 8.150 nan 0.000 0.424 23 I N 2.261 122.839 120.570 0.014 0.000 2.331 23 I HA 0.388 4.558 4.170 0.000 0.000 0.292 23 I C -0.155 176.008 176.117 0.077 0.000 0.998 23 I CA -0.600 60.725 61.300 0.042 0.000 1.267 23 I CB 1.798 39.811 38.000 0.022 0.000 1.386 23 I HN 0.437 nan 8.210 nan 0.000 0.476 24 V N 5.541 125.515 119.914 0.100 0.000 2.276 24 V HA 0.503 4.623 4.120 0.000 0.000 0.268 24 V C -2.507 173.636 176.094 0.081 0.000 1.032 24 V CA -1.793 60.578 62.300 0.118 0.000 0.810 24 V CB 0.196 32.125 31.823 0.176 0.000 1.060 24 V HN 0.465 nan 8.190 nan 0.000 0.446 25 P HA 0.353 nan 4.420 nan 0.000 0.277 25 P C 0.926 178.251 177.300 0.041 0.000 1.271 25 P CA 0.228 63.351 63.100 0.038 0.000 0.795 25 P CB 1.801 33.511 31.700 0.017 0.000 1.101 26 G N -0.793 108.020 108.800 0.022 0.000 2.441 26 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 26 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 26 G C 0.243 175.138 174.900 -0.007 0.000 1.164 26 G CA 0.385 45.492 45.100 0.011 0.000 0.811 26 G HN 0.485 nan 8.290 nan 0.000 0.535 27 D N 0.537 120.930 120.400 -0.013 0.000 2.295 27 D HA 0.288 4.928 4.640 0.000 0.000 0.248 27 D C -1.371 174.917 176.300 -0.019 0.000 1.154 27 D CA -2.315 51.669 54.000 -0.026 0.000 0.857 27 D CB 1.949 42.730 40.800 -0.030 0.000 1.117 27 D HN -0.065 nan 8.370 nan 0.000 0.468 28 P HA -0.112 nan 4.420 nan 0.000 0.217 28 P C 0.674 177.968 177.300 -0.010 0.000 1.148 28 P CA 0.879 63.980 63.100 0.003 0.000 0.828 28 P CB 0.373 32.071 31.700 -0.004 0.000 0.783 29 D N -1.510 118.872 120.400 -0.029 0.000 2.317 29 D HA -0.063 4.577 4.640 0.000 0.000 0.211 29 D C 2.113 178.364 176.300 -0.081 0.000 0.966 29 D CA 0.806 54.778 54.000 -0.046 0.000 0.876 29 D CB 0.092 40.869 40.800 -0.037 0.000 0.927 29 D HN 0.142 nan 8.370 nan 0.000 0.519 30 R N 0.599 121.055 120.500 -0.074 0.000 2.276 30 R HA 0.105 4.445 4.340 0.000 0.000 0.196 30 R C 2.198 178.417 176.300 -0.134 0.000 0.961 30 R CA 0.239 56.285 56.100 -0.089 0.000 1.024 30 R CB -1.222 29.045 30.300 -0.054 0.000 0.940 30 R HN 0.086 nan 8.270 nan 0.000 0.480 31 V N 0.845 120.668 119.914 -0.152 0.000 2.295 31 V HA -0.265 3.855 4.120 0.000 0.000 0.246 31 V C 2.475 178.276 176.094 -0.488 0.000 1.049 31 V CA 2.220 64.395 62.300 -0.208 0.000 1.024 31 V CB -0.323 31.445 31.823 -0.093 0.000 0.648 31 V HN 0.721 nan 8.190 nan 0.000 0.447 32 E N 0.240 120.009 120.200 -0.718 0.000 2.110 32 E HA -0.270 4.080 4.350 0.000 0.000 0.193 32 E C 2.244 178.498 176.600 -0.576 0.000 0.988 32 E CA 1.403 57.161 56.400 -1.071 0.000 0.804 32 E CB -0.011 29.180 29.700 -0.848 0.000 0.745 32 E HN 0.567 nan 8.360 nan 0.000 0.458 33 K N -0.036 120.161 120.400 -0.338 0.000 2.148 33 K HA -0.082 4.238 4.320 0.000 0.000 0.204 33 K C 2.077 178.580 176.600 -0.162 0.000 1.050 33 K CA 1.083 57.248 56.287 -0.204 0.000 0.942 33 K CB 0.022 32.440 32.500 -0.136 0.000 0.724 33 K HN 0.187 nan 8.250 nan 0.000 0.446 34 I N 0.442 120.914 120.570 -0.162 0.000 2.333 34 I HA -0.188 3.982 4.170 0.000 0.000 0.246 34 I C 2.337 178.396 176.117 -0.097 0.000 1.106 34 I CA 0.849 62.086 61.300 -0.104 0.000 1.411 34 I CB -0.218 37.738 38.000 -0.073 0.000 1.082 34 I HN 0.094 nan 8.210 nan 0.000 0.420 35 A N 0.735 123.468 122.820 -0.146 0.000 1.972 35 A HA -0.107 4.213 4.320 0.000 0.000 0.219 35 A C 2.460 180.014 177.584 -0.050 0.000 1.169 35 A CA 1.639 53.634 52.037 -0.070 0.000 0.635 35 A CB -0.724 18.245 19.000 -0.051 0.000 0.810 35 A HN 0.418 nan 8.150 nan 0.000 0.446 36 A N -0.865 121.884 122.820 -0.118 0.000 2.121 36 A HA 0.085 4.405 4.320 0.000 0.000 0.218 36 A C 1.846 179.410 177.584 -0.034 0.000 1.154 36 A CA 1.087 53.084 52.037 -0.068 0.000 0.679 36 A CB -0.298 18.640 19.000 -0.103 0.000 0.795 36 A HN 0.378 nan 8.150 nan 0.000 0.458 37 L N -1.059 120.140 121.223 -0.039 0.000 2.313 37 L HA 0.138 4.478 4.340 0.000 0.000 0.214 37 L C 1.194 178.056 176.870 -0.012 0.000 1.119 37 L CA 1.064 55.888 54.840 -0.027 0.000 0.809 37 L CB -0.981 41.058 42.059 -0.033 0.000 0.933 37 L HN 0.452 nan 8.230 nan 0.000 0.449 38 M N -1.201 118.398 119.600 -0.002 0.000 2.679 38 M HA 0.207 4.687 4.480 0.000 0.000 0.287 38 M C -0.138 176.176 176.300 0.023 0.000 1.202 38 M CA -0.722 54.584 55.300 0.010 0.000 0.911 38 M CB 0.777 33.386 32.600 0.015 0.000 1.556 38 M HN -0.137 nan 8.290 nan 0.000 0.511 39 D N 1.025 121.439 120.400 0.023 0.000 2.304 39 D HA 0.151 4.791 4.640 0.000 0.000 0.247 39 D C -0.427 175.898 176.300 0.041 0.000 1.089 39 D CA 0.015 54.031 54.000 0.027 0.000 0.910 39 D CB 0.760 41.570 40.800 0.016 0.000 1.199 39 D HN 0.442 nan 8.370 nan 0.000 0.426 40 K N -0.076 120.350 120.400 0.044 0.000 3.451 40 K HA -0.138 4.182 4.320 0.000 0.000 0.273 40 K C -2.359 174.290 176.600 0.081 0.000 0.944 40 K CA 0.100 56.417 56.287 0.050 0.000 0.734 40 K CB -1.130 31.388 32.500 0.030 0.000 1.437 40 K HN 0.346 nan 8.250 nan 0.000 0.454 41 P HA 0.213 nan 4.420 nan 0.000 0.276 41 P C -0.558 176.892 177.300 0.249 0.000 1.230 41 P CA -0.241 63.011 63.100 0.253 0.000 0.776 41 P CB 1.657 33.538 31.700 0.300 0.000 0.888 42 V N 3.064 123.062 119.914 0.140 0.000 2.932 42 V HA 0.340 4.460 4.120 0.000 0.000 0.307 42 V C -0.403 175.223 176.094 -0.781 0.000 1.147 42 V CA -1.087 61.051 62.300 -0.269 0.000 0.951 42 V CB 2.623 34.350 31.823 -0.160 0.000 1.031 42 V HN 0.524 nan 8.190 nan 0.000 0.426 43 K N 4.323 123.907 120.400 -1.360 0.000 2.270 43 K HA 0.479 4.799 4.320 0.000 0.000 0.276 43 K C 0.018 176.242 176.600 -0.626 0.000 1.023 43 K CA 0.116 55.505 56.287 -1.496 0.000 0.955 43 K CB 1.169 32.927 32.500 -1.237 0.000 0.975 43 K HN 0.665 nan 8.250 nan 0.000 0.471 44 L N 1.919 122.888 121.223 -0.424 0.000 2.519 44 L HA 0.459 4.799 4.340 0.000 0.000 0.194 44 L C 0.186 176.986 176.870 -0.118 0.000 1.072 44 L CA 0.095 54.821 54.840 -0.190 0.000 0.845 44 L CB 0.466 42.471 42.059 -0.091 0.000 1.138 44 L HN 0.786 nan 8.230 nan 0.000 0.487 45 A N -1.067 121.706 122.820 -0.078 0.000 2.612 45 A HA 0.660 4.980 4.320 0.000 0.000 0.293 45 A C -1.206 176.355 177.584 -0.039 0.000 1.075 45 A CA -0.282 51.728 52.037 -0.045 0.000 0.680 45 A CB 1.860 20.907 19.000 0.078 0.000 1.279 45 A HN -0.123 nan 8.150 nan 0.000 0.411 46 S N 0.156 115.739 115.700 -0.195 0.000 2.737 46 S HA 0.643 5.113 4.470 0.000 0.000 0.269 46 S C -1.715 172.680 174.600 -0.340 0.000 1.150 46 S CA -0.277 57.846 58.200 -0.129 0.000 1.077 46 S CB 0.189 63.355 63.200 -0.057 0.000 1.075 46 S HN 0.771 nan 8.310 nan 0.000 0.476 47 H N 3.097 122.264 119.070 0.161 0.000 2.782 47 H HA 0.622 5.178 4.556 0.000 0.000 0.347 47 H C 0.499 175.944 175.328 0.194 0.000 1.038 47 H CA -0.777 55.373 56.048 0.170 0.000 1.255 47 H CB 1.101 30.981 29.762 0.196 0.000 1.623 47 H HN 0.612 nan 8.280 nan 0.000 0.525 48 R N 0.947 121.574 120.500 0.212 0.000 3.835 48 R HA -0.226 4.114 4.340 0.000 0.000 0.455 48 R C 0.973 177.222 176.300 -0.084 0.000 0.241 48 R CA 1.650 57.789 56.100 0.064 0.000 1.439 48 R CB -0.861 29.495 30.300 0.095 0.000 0.987 48 R HN 0.896 nan 8.270 nan 0.000 0.570 49 E N 2.135 122.116 120.200 -0.365 0.000 2.476 49 E HA 0.036 4.386 4.350 0.000 0.000 0.191 49 E C 0.007 176.335 176.600 -0.454 0.000 1.064 49 E CA 0.573 56.708 56.400 -0.443 0.000 0.866 49 E CB -0.041 29.348 29.700 -0.518 0.000 0.952 49 E HN 0.346 nan 8.360 nan 0.000 0.492 50 F N 1.544 121.550 119.950 0.093 0.000 2.308 50 F HA 0.326 4.853 4.527 0.000 0.000 0.370 50 F C 0.152 176.019 175.800 0.112 0.000 1.100 50 F CA -0.748 57.316 58.000 0.106 0.000 1.108 50 F CB 1.646 40.725 39.000 0.132 0.000 1.293 50 F HN -0.315 nan 8.300 nan 0.000 0.478 51 T N 1.891 116.592 114.554 0.245 0.000 2.797 51 T HA 0.480 4.830 4.350 0.000 0.000 0.279 51 T C -0.147 174.711 174.700 0.264 0.000 0.991 51 T CA -0.562 61.671 62.100 0.222 0.000 0.979 51 T CB 1.410 70.393 68.868 0.191 0.000 0.943 51 T HN 0.400 nan 8.240 nan 0.000 0.444 52 T N 3.162 117.870 114.554 0.257 0.000 2.824 52 T HA 0.528 4.878 4.350 0.000 0.000 0.282 52 T C -1.214 173.652 174.700 0.277 0.000 0.993 52 T CA -0.606 61.640 62.100 0.244 0.000 0.967 52 T CB 0.814 69.774 68.868 0.152 0.000 0.960 52 T HN 0.464 nan 8.240 nan 0.000 0.441 53 W N 1.704 123.023 121.300 0.031 0.000 2.844 53 W HA 0.650 5.310 4.660 0.000 0.000 0.340 53 W C 0.070 176.597 176.519 0.012 0.000 1.093 53 W CA -1.025 56.331 57.345 0.018 0.000 1.212 53 W CB 1.442 30.911 29.460 0.014 0.000 1.422 53 W HN 0.373 nan 8.180 nan 0.000 0.515 54 R N 1.775 122.376 120.500 0.169 0.000 2.589 54 R HA 0.884 5.224 4.340 0.000 0.000 0.293 54 R C -0.650 175.729 176.300 0.131 0.000 0.963 54 R CA -0.363 55.801 56.100 0.107 0.000 0.905 54 R CB 1.494 31.811 30.300 0.029 0.000 1.144 54 R HN 0.640 nan 8.270 nan 0.000 0.459 55 A N 2.514 125.393 122.820 0.098 0.000 2.524 55 A HA 0.499 4.819 4.320 0.000 0.000 0.289 55 A C -1.565 176.045 177.584 0.044 0.000 1.248 55 A CA -0.676 51.412 52.037 0.085 0.000 0.712 55 A CB 1.802 20.860 19.000 0.097 0.000 1.312 55 A HN 0.705 nan 8.150 nan 0.000 0.441 56 E N -0.456 119.765 120.200 0.035 0.000 2.234 56 E HA 0.562 4.912 4.350 0.000 0.000 0.266 56 E C -2.211 174.395 176.600 0.011 0.000 0.877 56 E CA -0.569 55.842 56.400 0.018 0.000 0.758 56 E CB 1.832 31.541 29.700 0.015 0.000 1.170 56 E HN 0.432 nan 8.360 nan 0.000 0.415 57 L N 4.623 125.848 121.223 0.003 0.000 2.372 57 L HA 0.328 4.668 4.340 0.000 0.000 0.273 57 L C -0.947 175.919 176.870 -0.006 0.000 0.989 57 L CA -0.017 54.822 54.840 -0.003 0.000 0.841 57 L CB 1.281 43.335 42.059 -0.007 0.000 1.225 57 L HN 0.647 nan 8.230 nan 0.000 0.414 58 D N 4.481 124.877 120.400 -0.005 0.000 2.751 58 D HA -0.211 4.429 4.640 0.000 0.000 0.233 58 D C 1.120 177.416 176.300 -0.005 0.000 1.149 58 D CA 1.506 55.502 54.000 -0.006 0.000 0.682 58 D CB -0.791 40.004 40.800 -0.009 0.000 1.068 58 D HN 1.174 nan 8.370 nan 0.000 0.429 59 G N -0.659 108.139 108.800 -0.003 0.000 2.179 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 59 G C 0.246 175.143 174.900 -0.004 0.000 0.977 59 G CA 0.672 45.770 45.100 -0.003 0.000 0.641 59 G HN 0.452 nan 8.290 nan 0.000 0.533 60 K N 1.381 121.778 120.400 -0.006 0.000 2.292 60 K HA 0.474 4.794 4.320 0.000 0.000 0.257 60 K C -2.610 173.986 176.600 -0.007 0.000 0.940 60 K CA -2.040 54.242 56.287 -0.009 0.000 0.811 60 K CB 2.789 35.281 32.500 -0.013 0.000 1.120 60 K HN 0.019 nan 8.250 nan 0.000 0.428 61 P HA 0.081 nan 4.420 nan 0.000 0.271 61 P C -0.670 176.624 177.300 -0.009 0.000 1.216 61 P CA -0.241 62.857 63.100 -0.004 0.000 0.771 61 P CB 0.882 32.577 31.700 -0.007 0.000 0.864 62 V N 4.264 124.179 119.914 0.001 0.000 2.925 62 V HA 0.393 4.513 4.120 0.000 0.000 0.311 62 V C 0.140 176.244 176.094 0.016 0.000 1.104 62 V CA -0.804 61.493 62.300 -0.005 0.000 0.954 62 V CB 2.560 34.380 31.823 -0.005 0.000 1.022 62 V HN 0.408 nan 8.190 nan 0.000 0.427 63 I N 3.224 123.797 120.570 0.006 0.000 2.460 63 I HA 0.558 4.728 4.170 0.000 0.000 0.298 63 I C -0.408 175.742 176.117 0.056 0.000 0.989 63 I CA -0.531 60.792 61.300 0.037 0.000 1.173 63 I CB 2.029 40.039 38.000 0.017 0.000 1.338 63 I HN 0.298 nan 8.210 nan 0.000 0.456 64 V N 5.104 125.082 119.914 0.106 0.000 2.487 64 V HA 0.459 4.579 4.120 0.000 0.000 0.298 64 V C -0.475 175.707 176.094 0.146 0.000 1.028 64 V CA -0.529 61.834 62.300 0.106 0.000 0.860 64 V CB 2.074 33.947 31.823 0.083 0.000 0.991 64 V HN 0.890 nan 8.190 nan 0.000 0.427 65 C N 4.795 124.177 119.300 0.136 0.000 2.551 65 C HA 0.701 5.161 4.460 0.000 0.000 0.332 65 C C 0.439 175.533 174.990 0.172 0.000 1.139 65 C CA -0.358 58.763 59.018 0.171 0.000 1.328 65 C CB 1.124 28.967 27.740 0.171 0.000 1.903 65 C HN 1.067 nan 8.230 nan 0.000 0.459 66 S N 3.291 119.102 115.700 0.186 0.000 2.580 66 S HA 0.407 4.877 4.470 0.000 0.000 0.274 66 S C 0.897 175.638 174.600 0.235 0.000 1.329 66 S CA 0.397 58.689 58.200 0.153 0.000 1.036 66 S CB 1.391 64.645 63.200 0.090 0.000 0.919 66 S HN 1.061 nan 8.310 nan 0.000 0.515 67 T N -0.888 113.761 114.554 0.159 0.000 3.015 67 T HA 0.525 4.875 4.350 0.000 0.000 0.250 67 T C 1.194 175.930 174.700 0.060 0.000 1.057 67 T CA 0.362 62.583 62.100 0.202 0.000 1.066 67 T CB -0.887 68.058 68.868 0.129 0.000 0.959 67 T HN 1.963 nan 8.240 nan 0.000 0.488 68 G N 1.496 110.272 108.800 -0.041 0.000 2.828 68 G HA2 -0.108 3.852 3.960 0.000 0.000 0.463 68 G HA3 -0.108 3.852 3.960 0.000 0.000 0.463 68 G C -0.617 174.258 174.900 -0.042 0.000 1.394 68 G CA -0.520 44.521 45.100 -0.098 0.000 0.862 68 G HN 0.652 nan 8.290 nan 0.000 0.540 69 I N 2.097 122.636 120.570 -0.051 0.000 2.416 69 I HA 0.529 4.699 4.170 0.000 0.000 0.288 69 I C 1.094 177.202 176.117 -0.015 0.000 1.051 69 I CA 1.165 62.449 61.300 -0.028 0.000 1.375 69 I CB 0.691 38.668 38.000 -0.040 0.000 1.407 69 I HN 1.986 nan 8.210 nan 0.000 0.516 70 G N 3.828 112.628 108.800 0.001 0.000 2.587 70 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 70 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 70 G C 0.493 175.398 174.900 0.009 0.000 1.236 70 G CA -0.493 44.610 45.100 0.005 0.000 0.820 70 G HN 0.913 nan 8.290 nan 0.000 0.645 71 G N 0.521 109.325 108.800 0.005 0.000 2.440 71 G HA2 0.047 4.007 3.960 0.000 0.000 0.218 71 G HA3 0.047 4.007 3.960 0.000 0.000 0.218 71 G C 0.153 175.058 174.900 0.008 0.000 1.154 71 G CA 2.161 47.263 45.100 0.003 0.000 0.767 71 G HN 0.690 nan 8.290 nan 0.000 0.552 72 P HA -0.133 nan 4.420 nan 0.000 0.214 72 P C 2.467 179.792 177.300 0.042 0.000 1.163 72 P CA 2.475 65.577 63.100 0.004 0.000 0.889 72 P CB -0.273 31.423 31.700 -0.006 0.000 0.790 73 S N -2.133 113.607 115.700 0.067 0.000 2.406 73 S HA -0.103 4.367 4.470 0.000 0.000 0.228 73 S C 1.924 176.659 174.600 0.225 0.000 1.020 73 S CA 1.669 59.974 58.200 0.175 0.000 0.965 73 S CB -1.926 61.332 63.200 0.097 0.000 0.798 73 S HN 0.088 nan 8.310 nan 0.000 0.488 74 T N 3.077 117.699 114.554 0.113 0.000 2.746 74 T HA -0.118 4.232 4.350 0.000 0.000 0.267 74 T C 2.335 177.041 174.700 0.011 0.000 1.039 74 T CA 1.855 63.997 62.100 0.070 0.000 1.142 74 T CB -0.718 68.160 68.868 0.016 0.000 0.866 74 T HN 0.799 nan 8.240 nan 0.000 0.444 75 S N 1.228 116.937 115.700 0.014 0.000 2.402 75 S HA -0.026 4.444 4.470 0.000 0.000 0.229 75 S C 2.077 176.683 174.600 0.011 0.000 1.021 75 S CA 0.749 58.959 58.200 0.017 0.000 0.974 75 S CB -0.745 62.540 63.200 0.143 0.000 0.800 75 S HN 0.499 nan 8.310 nan 0.000 0.484 76 I N 2.212 122.775 120.570 -0.012 0.000 2.202 76 I HA -0.114 4.056 4.170 0.000 0.000 0.242 76 I C 3.109 179.114 176.117 -0.187 0.000 1.091 76 I CA 1.152 62.382 61.300 -0.116 0.000 1.368 76 I CB -0.672 37.171 38.000 -0.261 0.000 1.058 76 I HN 0.432 nan 8.210 nan 0.000 0.410 77 A N 0.378 123.085 122.820 -0.188 0.000 1.877 77 A HA -0.152 4.168 4.320 0.000 0.000 0.216 77 A C 2.413 179.967 177.584 -0.051 0.000 1.186 77 A CA 1.812 53.745 52.037 -0.173 0.000 0.620 77 A CB -0.986 18.032 19.000 0.030 0.000 0.822 77 A HN 0.238 nan 8.150 nan 0.000 0.443 78 V N 0.225 120.084 119.914 -0.091 0.000 2.358 78 V HA -0.232 3.888 4.120 0.000 0.000 0.246 78 V C 2.615 178.643 176.094 -0.110 0.000 1.047 78 V CA 2.423 64.589 62.300 -0.223 0.000 1.035 78 V CB -0.727 30.778 31.823 -0.530 0.000 0.658 78 V HN 0.779 nan 8.190 nan 0.000 0.452 79 E N 0.959 121.117 120.200 -0.070 0.000 2.047 79 E HA -0.232 4.118 4.350 0.000 0.000 0.191 79 E C 2.074 178.692 176.600 0.031 0.000 0.987 79 E CA 1.867 58.268 56.400 0.002 0.000 0.799 79 E CB -0.297 29.436 29.700 0.054 0.000 0.752 79 E HN 0.662 nan 8.360 nan 0.000 0.449 80 E N -0.171 120.034 120.200 0.009 0.000 2.152 80 E HA -0.080 4.270 4.350 0.000 0.000 0.192 80 E C 2.186 178.804 176.600 0.030 0.000 0.983 80 E CA 0.807 57.209 56.400 0.004 0.000 0.818 80 E CB -0.070 29.613 29.700 -0.028 0.000 0.758 80 E HN 0.305 nan 8.360 nan 0.000 0.467 81 L N 0.449 121.721 121.223 0.081 0.000 2.093 81 L HA -0.143 4.197 4.340 0.000 0.000 0.208 81 L C 2.522 179.483 176.870 0.152 0.000 1.085 81 L CA 0.893 55.813 54.840 0.135 0.000 0.755 81 L CB -0.338 41.877 42.059 0.260 0.000 0.904 81 L HN 0.144 nan 8.230 nan 0.000 0.435 82 A N -0.683 122.268 122.820 0.219 0.000 1.930 82 A HA -0.229 4.091 4.320 0.000 0.000 0.217 82 A C 2.198 179.831 177.584 0.082 0.000 1.175 82 A CA 1.317 53.467 52.037 0.187 0.000 0.627 82 A CB -0.379 18.732 19.000 0.184 0.000 0.815 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 Q N -0.702 119.130 119.800 0.052 0.000 2.170 83 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 83 Q C 1.693 177.695 176.000 0.003 0.000 0.976 83 Q CA 1.189 57.001 55.803 0.015 0.000 0.858 83 Q CB -0.217 28.515 28.738 -0.011 0.000 0.907 83 Q HN 0.678 nan 8.270 nan 0.000 0.433 84 L N -1.591 119.638 121.223 0.009 0.000 2.509 84 L HA 0.114 4.454 4.340 0.000 0.000 0.222 84 L C 1.214 178.079 176.870 -0.007 0.000 1.123 84 L CA 0.613 55.450 54.840 -0.004 0.000 0.856 84 L CB 0.381 42.438 42.059 -0.002 0.000 0.985 84 L HN 0.406 nan 8.230 nan 0.000 0.456 85 G N -0.678 108.121 108.800 -0.002 0.000 2.273 85 G HA2 -0.144 3.816 3.960 0.000 0.000 0.162 85 G HA3 -0.144 3.816 3.960 0.000 0.000 0.162 85 G C 0.186 175.059 174.900 -0.044 0.000 1.006 85 G CA -0.747 44.344 45.100 -0.016 0.000 0.704 85 G HN 0.016 nan 8.290 nan 0.000 0.487 86 I N 1.251 121.782 120.570 -0.065 0.000 2.556 86 I HA 0.351 4.521 4.170 0.000 0.000 0.284 86 I C 1.247 177.249 176.117 -0.192 0.000 1.114 86 I CA 0.170 61.342 61.300 -0.214 0.000 1.418 86 I CB 1.062 38.833 38.000 -0.382 0.000 1.394 86 I HN 0.070 nan 8.210 nan 0.000 0.552 87 R N 2.845 123.203 120.500 -0.236 0.000 2.453 87 R HA 0.187 4.527 4.340 0.000 0.000 0.233 87 R C -0.126 176.112 176.300 -0.103 0.000 0.895 87 R CA 0.272 56.321 56.100 -0.085 0.000 1.028 87 R CB 0.476 30.756 30.300 -0.033 0.000 1.255 87 R HN 0.529 nan 8.270 nan 0.000 0.571 88 T N 1.394 115.767 114.554 -0.301 0.000 2.812 88 T HA 0.597 4.947 4.350 0.000 0.000 0.282 88 T C -0.927 173.531 174.700 -0.403 0.000 0.990 88 T CA -0.271 61.715 62.100 -0.191 0.000 0.960 88 T CB 1.236 70.040 68.868 -0.107 0.000 0.948 88 T HN -0.169 nan 8.240 nan 0.000 0.438 89 F N 2.602 122.549 119.950 -0.005 0.000 2.493 89 F HA 0.583 5.110 4.527 0.000 0.000 0.329 89 F C -0.312 175.486 175.800 -0.004 0.000 1.126 89 F CA -1.058 56.940 58.000 -0.004 0.000 0.937 89 F CB 1.356 40.350 39.000 -0.011 0.000 1.146 89 F HN 0.216 nan 8.300 nan 0.000 0.442 90 L N 4.130 125.438 121.223 0.142 0.000 2.343 90 L HA 0.567 4.907 4.340 0.000 0.000 0.278 90 L C -0.245 176.675 176.870 0.084 0.000 0.996 90 L CA -0.712 54.179 54.840 0.085 0.000 0.831 90 L CB 2.000 44.081 42.059 0.035 0.000 1.232 90 L HN 0.580 nan 8.230 nan 0.000 0.413 91 R N 3.742 124.284 120.500 0.070 0.000 2.368 91 R HA 0.684 5.024 4.340 0.000 0.000 0.302 91 R C -1.108 175.214 176.300 0.036 0.000 1.002 91 R CA -0.408 55.725 56.100 0.055 0.000 0.929 91 R CB 1.538 31.866 30.300 0.045 0.000 1.073 91 R HN 0.672 nan 8.270 nan 0.000 0.464 92 I N 3.341 123.930 120.570 0.031 0.000 2.545 92 I HA 0.734 4.904 4.170 0.000 0.000 0.292 92 I C -0.837 175.293 176.117 0.021 0.000 1.040 92 I CA -0.314 61.000 61.300 0.022 0.000 1.068 92 I CB 1.973 39.982 38.000 0.015 0.000 1.251 92 I HN 0.812 nan 8.210 nan 0.000 0.424 93 G N 3.598 112.411 108.800 0.021 0.000 2.663 93 G HA2 0.557 4.517 3.960 0.000 0.000 0.299 93 G HA3 0.557 4.517 3.960 0.000 0.000 0.299 93 G C -1.109 173.805 174.900 0.023 0.000 1.372 93 G CA -0.269 44.844 45.100 0.021 0.000 0.781 93 G HN 0.627 nan 8.290 nan 0.000 0.491 94 T N -2.622 111.948 114.554 0.026 0.000 2.944 94 T HA 0.770 5.120 4.350 0.000 0.000 0.284 94 T C -0.205 174.518 174.700 0.039 0.000 1.010 94 T CA -0.471 61.647 62.100 0.030 0.000 1.025 94 T CB 2.046 70.932 68.868 0.031 0.000 1.079 94 T HN 0.988 nan 8.240 nan 0.000 0.516 95 T N -0.704 113.873 114.554 0.037 0.000 2.840 95 T HA 0.629 4.979 4.350 0.000 0.000 0.317 95 T C -0.707 174.012 174.700 0.031 0.000 1.401 95 T CA -0.444 61.679 62.100 0.037 0.000 1.028 95 T CB 1.309 70.192 68.868 0.024 0.000 1.317 95 T HN 1.155 nan 8.240 nan 0.000 0.495 96 G N 1.516 110.336 108.800 0.034 0.000 2.370 96 G HA2 0.656 4.616 3.960 0.000 0.000 0.317 96 G HA3 0.656 4.616 3.960 0.000 0.000 0.317 96 G C -0.099 174.809 174.900 0.013 0.000 1.162 96 G CA -0.207 44.907 45.100 0.024 0.000 0.922 96 G HN 0.959 nan 8.290 nan 0.000 0.454 97 A N 2.183 124.988 122.820 -0.023 0.000 2.340 97 A HA 0.580 4.900 4.320 0.000 0.000 0.268 97 A C 1.066 178.608 177.584 -0.070 0.000 1.100 97 A CA -0.544 51.448 52.037 -0.075 0.000 0.803 97 A CB 0.353 19.285 19.000 -0.114 0.000 1.043 97 A HN 1.232 nan 8.150 nan 0.000 0.488 98 I N -2.043 118.461 120.570 -0.110 0.000 4.154 98 I HA 0.233 4.403 4.170 0.000 0.000 0.334 98 I C -0.115 175.945 176.117 -0.094 0.000 1.371 98 I CA -0.279 60.974 61.300 -0.078 0.000 1.110 98 I CB 0.184 38.128 38.000 -0.094 0.000 1.085 98 I HN 0.337 nan 8.210 nan 0.000 0.398 99 Q N 2.169 121.864 119.800 -0.175 0.000 2.256 99 Q HA 0.360 4.700 4.340 0.000 0.000 0.257 99 Q C -1.921 173.932 176.000 -0.245 0.000 0.936 99 Q CA -1.888 53.782 55.803 -0.222 0.000 0.903 99 Q CB 1.835 30.325 28.738 -0.414 0.000 1.263 99 Q HN 0.008 nan 8.270 nan 0.000 0.440 100 P HA -0.141 nan 4.420 nan 0.000 0.222 100 P C 0.647 177.916 177.300 -0.051 0.000 1.147 100 P CA 1.374 64.442 63.100 -0.054 0.000 0.790 100 P CB 0.123 31.833 31.700 0.016 0.000 0.780 101 H N -2.424 116.614 119.070 -0.052 0.000 2.551 101 H HA 0.215 4.771 4.556 0.000 0.000 0.266 101 H C 0.561 175.844 175.328 -0.076 0.000 0.977 101 H CA -0.188 55.834 56.048 -0.044 0.000 1.163 101 H CB -0.967 28.777 29.762 -0.030 0.000 1.381 101 H HN 0.045 nan 8.280 nan 0.000 0.581 102 I N 2.443 122.717 120.570 -0.492 0.000 2.342 102 I HA 0.101 4.271 4.170 0.000 0.000 0.291 102 I C -0.266 175.773 176.117 -0.130 0.000 1.010 102 I CA -0.601 60.467 61.300 -0.386 0.000 1.308 102 I CB 0.776 38.430 38.000 -0.576 0.000 1.400 102 I HN 0.286 nan 8.210 nan 0.000 0.488 103 N N 4.995 123.691 118.700 -0.005 0.000 2.492 103 N HA 0.306 5.046 4.740 0.000 0.000 0.289 103 N C -0.536 174.975 175.510 0.003 0.000 1.133 103 N CA -0.592 52.462 53.050 0.007 0.000 0.961 103 N CB 1.835 40.342 38.487 0.034 0.000 1.186 103 N HN 0.169 nan 8.380 nan 0.000 0.493 104 V N 0.906 120.816 119.914 -0.006 0.000 2.599 104 V HA 0.255 4.375 4.120 0.000 0.000 0.300 104 V C 1.500 177.586 176.094 -0.013 0.000 1.034 104 V CA 1.356 63.651 62.300 -0.008 0.000 1.115 104 V CB 0.140 31.959 31.823 -0.008 0.000 0.934 104 V HN 1.054 nan 8.190 nan 0.000 0.485 105 G N 3.803 112.592 108.800 -0.018 0.000 2.232 105 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 105 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 105 G C -0.026 174.852 174.900 -0.038 0.000 0.996 105 G CA -0.026 45.045 45.100 -0.048 0.000 0.626 105 G HN 0.660 nan 8.290 nan 0.000 0.509 106 D N 0.257 120.666 120.400 0.015 0.000 2.368 106 D HA 0.478 5.118 4.640 0.000 0.000 0.240 106 D C 0.530 176.872 176.300 0.071 0.000 1.169 106 D CA 0.174 54.212 54.000 0.064 0.000 0.906 106 D CB 1.614 42.523 40.800 0.181 0.000 1.187 106 D HN 0.224 nan 8.370 nan 0.000 0.435 107 V N 2.010 121.972 119.914 0.079 0.000 2.513 107 V HA 0.399 4.519 4.120 0.000 0.000 0.299 107 V C -0.030 176.116 176.094 0.088 0.000 1.035 107 V CA -0.719 61.625 62.300 0.074 0.000 0.889 107 V CB 1.334 33.200 31.823 0.071 0.000 0.988 107 V HN 0.268 nan 8.190 nan 0.000 0.440 108 L N 5.031 126.299 121.223 0.075 0.000 2.341 108 L HA 0.706 5.046 4.340 0.000 0.000 0.278 108 L C -0.784 176.112 176.870 0.045 0.000 1.005 108 L CA -0.870 54.017 54.840 0.077 0.000 0.818 108 L CB 2.010 44.106 42.059 0.062 0.000 1.259 108 L HN 0.304 nan 8.230 nan 0.000 0.418 109 V N 1.232 121.170 119.914 0.041 0.000 2.417 109 V HA 0.340 4.460 4.120 0.000 0.000 0.291 109 V C 0.169 176.275 176.094 0.021 0.000 1.024 109 V CA -0.417 61.896 62.300 0.022 0.000 0.861 109 V CB 1.753 33.582 31.823 0.009 0.000 0.985 109 V HN 0.753 nan 8.190 nan 0.000 0.436 110 T N 3.391 117.952 114.554 0.012 0.000 2.743 110 T HA 0.208 4.558 4.350 0.000 0.000 0.293 110 T C 1.336 176.042 174.700 0.010 0.000 0.945 110 T CA 0.205 62.309 62.100 0.006 0.000 1.030 110 T CB 1.200 70.068 68.868 -0.001 0.000 0.912 110 T HN 0.977 nan 8.240 nan 0.000 0.483 111 T N 1.005 115.566 114.554 0.013 0.000 2.851 111 T HA 0.450 4.800 4.350 0.000 0.000 0.262 111 T C 0.767 175.476 174.700 0.014 0.000 1.043 111 T CA 0.329 62.442 62.100 0.022 0.000 1.140 111 T CB 0.144 69.029 68.868 0.029 0.000 0.872 111 T HN 0.741 nan 8.240 nan 0.000 0.446 112 A N -0.119 122.700 122.820 -0.002 0.000 2.586 112 A HA 0.689 5.009 4.320 0.000 0.000 0.290 112 A C -1.080 176.484 177.584 -0.033 0.000 1.086 112 A CA -0.851 51.179 52.037 -0.012 0.000 0.665 112 A CB 1.268 20.258 19.000 -0.017 0.000 1.279 112 A HN 0.224 nan 8.150 nan 0.000 0.423 113 S N -0.485 115.193 115.700 -0.037 0.000 2.542 113 S HA 0.613 5.083 4.470 0.000 0.000 0.293 113 S C -0.492 174.053 174.600 -0.091 0.000 1.089 113 S CA -0.548 57.612 58.200 -0.067 0.000 0.961 113 S CB 1.725 64.897 63.200 -0.045 0.000 1.062 113 S HN 0.902 nan 8.310 nan 0.000 0.483 114 V N 2.967 122.776 119.914 -0.175 0.000 2.508 114 V HA 0.229 4.349 4.120 0.000 0.000 0.281 114 V C 0.499 176.513 176.094 -0.133 0.000 1.041 114 V CA -0.113 62.046 62.300 -0.235 0.000 1.016 114 V CB 0.099 31.580 31.823 -0.572 0.000 0.984 114 V HN 0.698 nan 8.190 nan 0.000 0.478 115 R N 5.274 125.748 120.500 -0.044 0.000 2.891 115 R HA 0.344 4.684 4.340 0.000 0.000 0.248 115 R C -0.041 176.310 176.300 0.084 0.000 1.439 115 R CA -0.139 55.979 56.100 0.030 0.000 1.288 115 R CB 0.061 30.401 30.300 0.066 0.000 1.212 115 R HN 0.670 nan 8.270 nan 0.000 0.605 116 L N 2.123 123.405 121.223 0.098 0.000 2.912 116 L HA 0.161 4.501 4.340 0.000 0.000 0.240 116 L C 0.218 177.191 176.870 0.171 0.000 1.262 116 L CA -0.295 54.675 54.840 0.218 0.000 1.058 116 L CB -0.734 41.513 42.059 0.315 0.000 1.383 116 L HN 0.494 nan 8.230 nan 0.000 0.512 117 D N -1.225 119.245 120.400 0.117 0.000 2.467 117 D HA 0.312 4.952 4.640 0.000 0.000 0.245 117 D C 0.709 177.059 176.300 0.084 0.000 1.038 117 D CA -0.375 53.675 54.000 0.083 0.000 1.038 117 D CB 2.005 42.837 40.800 0.052 0.000 1.278 117 D HN -0.060 nan 8.370 nan 0.000 0.564 118 G N -0.885 107.946 108.800 0.050 0.000 2.651 118 G HA2 0.200 4.160 3.960 0.000 0.000 0.207 118 G HA3 0.200 4.160 3.960 0.000 0.000 0.207 118 G C 1.330 176.217 174.900 -0.022 0.000 1.131 118 G CA 0.620 45.747 45.100 0.045 0.000 0.816 118 G HN 0.617 nan 8.290 nan 0.000 0.534 119 A N 1.775 124.536 122.820 -0.098 0.000 1.972 119 A HA -0.030 4.290 4.320 0.000 0.000 0.219 119 A C 2.686 180.326 177.584 0.093 0.000 1.169 119 A CA 2.458 54.387 52.037 -0.179 0.000 0.635 119 A CB -0.727 18.231 19.000 -0.070 0.000 0.810 119 A HN 0.739 nan 8.150 nan 0.000 0.446 120 S N 0.242 116.027 115.700 0.140 0.000 2.400 120 S HA -0.138 4.332 4.470 0.000 0.000 0.232 120 S C 1.730 176.476 174.600 0.244 0.000 1.025 120 S CA 1.546 59.872 58.200 0.211 0.000 0.993 120 S CB -0.771 62.507 63.200 0.130 0.000 0.808 120 S HN 0.461 nan 8.310 nan 0.000 0.478 121 L N 0.714 122.061 121.223 0.208 0.000 2.362 121 L HA 0.005 4.345 4.340 0.000 0.000 0.219 121 L C 2.315 179.293 176.870 0.180 0.000 1.134 121 L CA 1.072 56.027 54.840 0.191 0.000 0.807 121 L CB -0.685 41.483 42.059 0.181 0.000 0.927 121 L HN 0.504 nan 8.230 nan 0.000 0.447 122 H N -1.817 117.213 119.070 -0.068 0.000 2.547 122 H HA 0.021 4.577 4.556 0.000 0.000 0.266 122 H C 1.244 176.241 175.328 -0.552 0.000 0.988 122 H CA 0.518 56.382 56.048 -0.308 0.000 1.147 122 H CB 0.411 29.924 29.762 -0.414 0.000 1.365 122 H HN 0.352 nan 8.280 nan 0.000 0.589 123 F N -0.351 119.628 119.950 0.048 0.000 2.699 123 F HA 0.427 4.954 4.527 0.000 0.000 0.295 123 F C 0.839 176.560 175.800 -0.131 0.000 1.052 123 F CA -0.042 57.929 58.000 -0.048 0.000 1.239 123 F CB 1.026 39.984 39.000 -0.071 0.000 1.018 123 F HN -0.041 nan 8.300 nan 0.000 0.627 124 A N 0.431 123.284 122.820 0.054 0.000 2.574 124 A HA 0.642 4.962 4.320 0.000 0.000 0.297 124 A C -2.800 174.807 177.584 0.039 0.000 1.062 124 A CA -1.452 50.541 52.037 -0.073 0.000 0.686 124 A CB 0.698 19.470 19.000 -0.380 0.000 1.285 124 A HN -0.175 nan 8.150 nan 0.000 0.403 125 P HA 0.135 nan 4.420 nan 0.000 0.272 125 P C 0.865 178.247 177.300 0.136 0.000 1.230 125 P CA -0.325 62.827 63.100 0.086 0.000 0.788 125 P CB 0.680 32.425 31.700 0.075 0.000 0.949 126 L N 1.641 122.932 121.223 0.114 0.000 2.129 126 L HA -0.209 4.131 4.340 0.000 0.000 0.212 126 L C 2.276 179.224 176.870 0.131 0.000 1.087 126 L CA 1.880 56.792 54.840 0.121 0.000 0.757 126 L CB -1.244 40.873 42.059 0.097 0.000 0.896 126 L HN 0.473 nan 8.230 nan 0.000 0.434 127 E N -1.141 119.135 120.200 0.126 0.000 2.338 127 E HA -0.252 4.098 4.350 0.000 0.000 0.197 127 E C 0.799 177.476 176.600 0.127 0.000 1.007 127 E CA 0.162 56.627 56.400 0.108 0.000 0.849 127 E CB -0.736 29.017 29.700 0.089 0.000 0.774 127 E HN 0.410 nan 8.360 nan 0.000 0.506 128 F N 4.233 124.205 119.950 0.037 0.000 2.495 128 F HA 0.202 4.729 4.527 0.000 0.000 0.365 128 F C -1.984 173.834 175.800 0.031 0.000 1.090 128 F CA -2.566 55.455 58.000 0.035 0.000 1.235 128 F CB 0.674 39.700 39.000 0.044 0.000 1.119 128 F HN -0.154 nan 8.300 nan 0.000 0.562 129 P HA 0.157 nan 4.420 nan 0.000 0.281 129 P C -1.236 176.057 177.300 -0.013 0.000 1.252 129 P CA -0.398 62.601 63.100 -0.169 0.000 0.778 129 P CB 1.223 32.762 31.700 -0.267 0.000 0.895 130 A N 4.012 126.868 122.820 0.060 0.000 3.037 130 A HA 0.267 4.587 4.320 0.000 0.000 0.272 130 A C 0.247 177.852 177.584 0.035 0.000 1.723 130 A CA -0.329 51.759 52.037 0.085 0.000 1.413 130 A CB -0.917 18.118 19.000 0.059 0.000 1.112 130 A HN 0.471 nan 8.150 nan 0.000 0.606 131 V N 1.916 121.849 119.914 0.031 0.000 2.532 131 V HA 0.706 4.826 4.120 0.000 0.000 0.295 131 V C 0.615 176.734 176.094 0.041 0.000 1.041 131 V CA -0.217 62.091 62.300 0.013 0.000 0.926 131 V CB 1.389 33.195 31.823 -0.028 0.000 0.992 131 V HN 0.916 nan 8.190 nan 0.000 0.457 132 A N 4.245 127.089 122.820 0.040 0.000 2.332 132 A HA 0.398 4.718 4.320 0.000 0.000 0.258 132 A C 0.052 177.680 177.584 0.074 0.000 1.087 132 A CA -0.215 51.852 52.037 0.050 0.000 0.802 132 A CB 0.178 19.200 19.000 0.037 0.000 1.042 132 A HN 1.035 nan 8.150 nan 0.000 0.489 133 D N 0.115 120.561 120.400 0.077 0.000 2.424 133 D HA 0.117 4.757 4.640 0.000 0.000 0.244 133 D C 0.696 177.066 176.300 0.117 0.000 1.134 133 D CA 0.021 54.082 54.000 0.102 0.000 0.881 133 D CB 0.168 41.020 40.800 0.087 0.000 1.191 133 D HN 0.409 nan 8.370 nan 0.000 0.445 134 F N 2.831 122.790 119.950 0.014 0.000 2.134 134 F HA -0.098 4.429 4.527 0.000 0.000 0.299 134 F C 1.831 177.636 175.800 0.009 0.000 1.097 134 F CA 1.328 59.333 58.000 0.009 0.000 1.264 134 F CB 0.143 39.147 39.000 0.006 0.000 1.001 134 F HN 0.528 nan 8.300 nan 0.000 0.479 135 E N -0.544 119.630 120.200 -0.043 0.000 2.106 135 E HA -0.214 4.136 4.350 0.000 0.000 0.192 135 E C 2.319 178.833 176.600 -0.142 0.000 0.984 135 E CA 1.391 57.710 56.400 -0.136 0.000 0.806 135 E CB -0.406 29.297 29.700 0.006 0.000 0.750 135 E HN 0.453 nan 8.360 nan 0.000 0.458 136 C N 0.330 119.588 119.300 -0.070 0.000 2.446 136 C HA -0.083 4.377 4.460 0.000 0.000 0.277 136 C C 2.856 177.797 174.990 -0.081 0.000 1.275 136 C CA 1.033 60.020 59.018 -0.051 0.000 1.727 136 C CB -0.842 26.898 27.740 0.000 0.000 2.010 136 C HN 0.502 nan 8.230 nan 0.000 0.486 137 T N 0.532 115.024 114.554 -0.103 0.000 2.746 137 T HA -0.158 4.192 4.350 0.000 0.000 0.267 137 T C 1.814 176.411 174.700 -0.172 0.000 1.039 137 T CA 2.136 64.171 62.100 -0.108 0.000 1.142 137 T CB -0.536 68.288 68.868 -0.074 0.000 0.866 137 T HN 0.575 nan 8.240 nan 0.000 0.444 138 T N 2.070 116.433 114.554 -0.319 0.000 2.684 138 T HA -0.080 4.270 4.350 0.000 0.000 0.267 138 T C 2.399 176.991 174.700 -0.181 0.000 1.036 138 T CA 1.267 63.173 62.100 -0.325 0.000 1.148 138 T CB -0.611 67.939 68.868 -0.531 0.000 0.863 138 T HN 0.442 nan 8.240 nan 0.000 0.436 139 A N 1.059 123.788 122.820 -0.151 0.000 1.908 139 A HA -0.031 4.289 4.320 0.000 0.000 0.218 139 A C 2.314 179.855 177.584 -0.072 0.000 1.181 139 A CA 1.359 53.339 52.037 -0.094 0.000 0.627 139 A CB -0.871 18.084 19.000 -0.075 0.000 0.818 139 A HN 0.478 nan 8.150 nan 0.000 0.445 140 L N -0.825 120.358 121.223 -0.067 0.000 2.056 140 L HA -0.136 4.204 4.340 0.000 0.000 0.207 140 L C 2.534 179.377 176.870 -0.045 0.000 1.078 140 L CA 0.938 55.751 54.840 -0.046 0.000 0.749 140 L CB -0.481 41.558 42.059 -0.033 0.000 0.901 140 L HN 0.238 nan 8.230 nan 0.000 0.433 141 V N -0.225 119.655 119.914 -0.056 0.000 2.343 141 V HA -0.273 3.847 4.120 0.000 0.000 0.247 141 V C 2.362 178.428 176.094 -0.047 0.000 1.051 141 V CA 1.803 64.074 62.300 -0.048 0.000 1.036 141 V CB -0.405 31.385 31.823 -0.055 0.000 0.654 141 V HN 0.459 nan 8.190 nan 0.000 0.451 142 E N -0.148 120.018 120.200 -0.056 0.000 2.152 142 E HA -0.096 4.254 4.350 0.000 0.000 0.192 142 E C 2.278 178.852 176.600 -0.043 0.000 0.983 142 E CA 1.043 57.414 56.400 -0.048 0.000 0.818 142 E CB -0.199 29.468 29.700 -0.054 0.000 0.758 142 E HN 0.603 nan 8.360 nan 0.000 0.467 143 A N 1.394 124.187 122.820 -0.045 0.000 1.929 143 A HA -0.010 4.310 4.320 0.000 0.000 0.216 143 A C 2.345 179.901 177.584 -0.046 0.000 1.176 143 A CA 1.377 53.388 52.037 -0.045 0.000 0.628 143 A CB -0.333 18.641 19.000 -0.044 0.000 0.816 143 A HN 0.266 nan 8.150 nan 0.000 0.444 144 A N -0.490 122.307 122.820 -0.038 0.000 1.969 144 A HA -0.081 4.239 4.320 0.000 0.000 0.218 144 A C 2.102 179.669 177.584 -0.029 0.000 1.169 144 A CA 1.639 53.658 52.037 -0.030 0.000 0.635 144 A CB -0.332 18.657 19.000 -0.018 0.000 0.810 144 A HN 0.461 nan 8.150 nan 0.000 0.445 145 K N -0.544 119.838 120.400 -0.030 0.000 2.217 145 K HA -0.058 4.262 4.320 0.000 0.000 0.202 145 K C 2.329 178.913 176.600 -0.028 0.000 1.051 145 K CA 1.060 57.331 56.287 -0.027 0.000 0.952 145 K CB -0.093 32.391 32.500 -0.027 0.000 0.736 145 K HN 0.451 nan 8.250 nan 0.000 0.453 146 S N 1.254 116.933 115.700 -0.035 0.000 2.355 146 S HA -0.119 4.351 4.470 0.000 0.000 0.222 146 S C 1.852 176.426 174.600 -0.043 0.000 1.031 146 S CA 1.386 59.564 58.200 -0.037 0.000 0.993 146 S CB -0.114 63.062 63.200 -0.040 0.000 0.859 146 S HN 0.416 nan 8.310 nan 0.000 0.453 147 I N -1.460 119.074 120.570 -0.061 0.000 3.419 147 I HA 0.429 4.599 4.170 0.000 0.000 0.286 147 I C 0.933 177.017 176.117 -0.055 0.000 1.268 147 I CA 0.550 61.798 61.300 -0.087 0.000 1.414 147 I CB -0.370 37.530 38.000 -0.167 0.000 1.074 147 I HN 0.292 nan 8.210 nan 0.000 0.457 148 G N 1.462 110.248 108.800 -0.022 0.000 2.546 148 G HA2 0.092 4.052 3.960 0.000 0.000 0.285 148 G HA3 0.092 4.052 3.960 0.000 0.000 0.285 148 G C -0.118 174.826 174.900 0.074 0.000 1.105 148 G CA -0.060 45.049 45.100 0.015 0.000 1.189 148 G HN 0.961 nan 8.290 nan 0.000 0.534 149 A N 0.598 123.464 122.820 0.076 0.000 2.354 149 A HA 0.948 5.268 4.320 0.000 0.000 0.321 149 A C 0.507 178.109 177.584 0.029 0.000 1.125 149 A CA 0.003 52.121 52.037 0.134 0.000 0.799 149 A CB 1.240 20.372 19.000 0.220 0.000 1.293 149 A HN 1.003 nan 8.150 nan 0.000 0.452 150 T N 2.461 117.015 114.554 0.000 0.000 2.738 150 T HA 0.460 4.810 4.350 0.000 0.000 0.293 150 T C -0.090 174.523 174.700 -0.144 0.000 0.913 150 T CA 0.482 62.535 62.100 -0.078 0.000 1.103 150 T CB -0.079 68.757 68.868 -0.052 0.000 0.880 150 T HN 0.591 nan 8.240 nan 0.000 0.526 151 T N 4.422 118.832 114.554 -0.240 0.000 2.863 151 T HA 0.420 4.770 4.350 0.000 0.000 0.285 151 T C -0.600 173.853 174.700 -0.411 0.000 1.009 151 T CA -0.828 61.142 62.100 -0.217 0.000 0.989 151 T CB 0.998 69.814 68.868 -0.086 0.000 1.004 151 T HN 0.546 nan 8.240 nan 0.000 0.455 152 H N 0.784 119.873 119.070 0.031 0.000 2.538 152 H HA 0.591 5.147 4.556 0.000 0.000 0.353 152 H C -1.027 174.317 175.328 0.026 0.000 1.109 152 H CA -0.619 55.454 56.048 0.041 0.000 1.192 152 H CB 1.931 31.728 29.762 0.057 0.000 1.555 152 H HN 0.273 nan 8.280 nan 0.000 0.518 153 V N 2.021 122.015 119.914 0.134 0.000 2.444 153 V HA 0.707 4.827 4.120 0.000 0.000 0.294 153 V C 0.490 176.627 176.094 0.072 0.000 1.022 153 V CA -0.278 62.068 62.300 0.076 0.000 0.850 153 V CB 1.321 33.170 31.823 0.044 0.000 0.992 153 V HN 1.102 nan 8.190 nan 0.000 0.426 154 G N 3.151 111.980 108.800 0.049 0.000 2.392 154 G HA2 0.430 4.390 3.960 0.000 0.000 0.260 154 G HA3 0.430 4.390 3.960 0.000 0.000 0.260 154 G C -1.434 173.469 174.900 0.005 0.000 1.226 154 G CA -0.396 44.723 45.100 0.031 0.000 0.913 154 G HN 0.500 nan 8.290 nan 0.000 0.483 155 V N 0.702 120.608 119.914 -0.014 0.000 2.567 155 V HA 0.662 4.782 4.120 0.000 0.000 0.289 155 V C 0.267 176.311 176.094 -0.083 0.000 1.049 155 V CA -0.085 62.187 62.300 -0.047 0.000 0.969 155 V CB 1.395 33.186 31.823 -0.053 0.000 0.995 155 V HN 0.762 nan 8.190 nan 0.000 0.471 156 T N 3.241 117.732 114.554 -0.104 0.000 2.863 156 T HA 0.657 5.007 4.350 0.000 0.000 0.285 156 T C -0.155 174.425 174.700 -0.200 0.000 1.009 156 T CA -0.290 61.730 62.100 -0.134 0.000 0.989 156 T CB 1.654 70.476 68.868 -0.076 0.000 1.004 156 T HN 0.921 nan 8.240 nan 0.000 0.455 157 A N 2.166 124.819 122.820 -0.278 0.000 2.276 157 A HA 0.642 4.962 4.320 0.000 0.000 0.300 157 A C 0.282 177.821 177.584 -0.074 0.000 1.235 157 A CA -0.443 51.402 52.037 -0.320 0.000 0.867 157 A CB 0.443 19.095 19.000 -0.581 0.000 1.137 157 A HN 0.622 nan 8.150 nan 0.000 0.527 158 S N 1.885 117.554 115.700 -0.053 0.000 2.566 158 S HA 0.538 5.008 4.470 0.000 0.000 0.324 158 S C -0.205 174.420 174.600 0.041 0.000 1.081 158 S CA -0.337 57.870 58.200 0.011 0.000 1.105 158 S CB 0.453 63.649 63.200 -0.006 0.000 0.981 158 S HN 0.994 nan 8.310 nan 0.000 0.464 159 S N 3.258 118.985 115.700 0.045 0.000 2.501 159 S HA 0.369 4.839 4.470 0.000 0.000 0.301 159 S C 0.444 175.037 174.600 -0.011 0.000 1.096 159 S CA -0.607 57.601 58.200 0.013 0.000 1.063 159 S CB 1.240 64.395 63.200 -0.075 0.000 1.042 159 S HN 0.692 nan 8.310 nan 0.000 0.494 160 D N 2.026 122.423 120.400 -0.004 0.000 2.348 160 D HA 0.080 4.720 4.640 0.000 0.000 0.216 160 D C 0.839 177.126 176.300 -0.022 0.000 0.970 160 D CA 0.970 54.968 54.000 -0.002 0.000 0.889 160 D CB 0.142 40.955 40.800 0.021 0.000 0.912 160 D HN 0.729 nan 8.370 nan 0.000 0.524 161 T N -3.941 110.569 114.554 -0.074 0.000 2.916 161 T HA 0.299 4.649 4.350 0.000 0.000 0.292 161 T C 0.542 175.188 174.700 -0.089 0.000 1.055 161 T CA -0.889 61.178 62.100 -0.054 0.000 1.009 161 T CB 1.309 70.131 68.868 -0.076 0.000 1.118 161 T HN -0.131 nan 8.240 nan 0.000 0.497 162 F N -0.041 119.787 119.950 -0.204 0.000 2.335 162 F HA 0.205 4.732 4.527 0.000 0.000 0.296 162 F C 1.082 176.574 175.800 -0.513 0.000 1.091 162 F CA 0.684 58.451 58.000 -0.388 0.000 1.399 162 F CB -0.067 38.637 39.000 -0.494 0.000 1.067 162 F HN 0.689 nan 8.300 nan 0.000 0.520 163 Y N 0.540 120.800 120.300 -0.067 0.000 2.296 163 Y HA 0.143 4.693 4.550 0.000 0.000 0.271 163 Y C -0.442 175.291 175.900 -0.278 0.000 1.102 163 Y CA 0.443 58.458 58.100 -0.142 0.000 1.147 163 Y CB -1.939 36.517 38.460 -0.006 0.000 1.070 163 Y HN -0.208 nan 8.280 nan 0.000 0.495 164 P HA -0.088 nan 4.420 nan 0.000 0.217 164 P C 1.485 178.529 177.300 -0.427 0.000 1.150 164 P CA 2.157 65.121 63.100 -0.228 0.000 0.832 164 P CB -0.217 31.393 31.700 -0.150 0.000 0.787 165 G N -0.160 108.290 108.800 -0.584 0.000 2.509 165 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 165 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 165 G C 1.338 175.887 174.900 -0.586 0.000 1.124 165 G CA 0.257 44.816 45.100 -0.902 0.000 0.776 165 G HN 0.371 nan 8.290 nan 0.000 0.547 166 Q N -0.569 118.844 119.800 -0.644 0.000 2.188 166 Q HA 0.203 4.543 4.340 0.000 0.000 0.212 166 Q C -0.079 175.622 176.000 -0.498 0.000 0.846 166 Q CA -0.308 54.887 55.803 -1.013 0.000 0.989 166 Q CB 0.539 28.535 28.738 -1.237 0.000 1.114 166 Q HN 0.520 nan 8.270 nan 0.000 0.488 167 E N 1.685 121.709 120.200 -0.294 0.000 2.228 167 E HA -0.229 4.121 4.350 0.000 0.000 0.213 167 E C -0.884 175.586 176.600 -0.216 0.000 1.282 167 E CA 0.214 56.488 56.400 -0.210 0.000 0.707 167 E CB -0.377 29.342 29.700 0.031 0.000 1.150 167 E HN 0.336 nan 8.360 nan 0.000 0.362 168 R N 0.124 120.473 120.500 -0.252 0.000 2.297 168 R HA 0.206 4.546 4.340 0.000 0.000 0.308 168 R C 0.324 176.523 176.300 -0.168 0.000 1.029 168 R CA -0.146 55.899 56.100 -0.092 0.000 0.929 168 R CB 0.507 30.818 30.300 0.019 0.000 1.046 168 R HN 0.209 nan 8.270 nan 0.000 0.461 169 Y N -0.460 119.872 120.300 0.053 0.000 2.442 169 Y HA 0.038 4.588 4.550 0.000 0.000 0.250 169 Y C 0.652 176.574 175.900 0.037 0.000 1.113 169 Y CA -0.115 58.008 58.100 0.039 0.000 1.273 169 Y CB 0.545 39.019 38.460 0.024 0.000 1.138 169 Y HN 0.500 nan 8.280 nan 0.000 0.522 170 D N 1.599 122.107 120.400 0.180 0.000 2.608 170 D HA 0.118 4.758 4.640 0.000 0.000 0.224 170 D C 0.001 176.347 176.300 0.077 0.000 1.123 170 D CA 0.243 54.317 54.000 0.123 0.000 1.030 170 D CB -0.169 40.707 40.800 0.126 0.000 1.093 170 D HN 0.259 nan 8.370 nan 0.000 0.497 171 T N -1.837 112.734 114.554 0.028 0.000 2.716 171 T HA 0.164 4.514 4.350 0.000 0.000 0.286 171 T C 0.958 175.658 174.700 0.001 0.000 1.052 171 T CA -0.812 61.258 62.100 -0.050 0.000 1.024 171 T CB 0.366 69.175 68.868 -0.098 0.000 1.349 171 T HN 0.142 nan 8.240 nan 0.000 0.525 172 Y N 1.381 121.611 120.300 -0.117 0.000 2.128 172 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 172 Y C 2.820 178.696 175.900 -0.040 0.000 1.154 172 Y CA 2.723 60.779 58.100 -0.074 0.000 1.149 172 Y CB -0.263 38.145 38.460 -0.085 0.000 0.976 172 Y HN 0.749 nan 8.280 nan 0.000 0.505 173 S N -1.106 114.531 115.700 -0.105 0.000 2.406 173 S HA 0.122 4.592 4.470 0.000 0.000 0.224 173 S C 1.874 176.420 174.600 -0.090 0.000 1.030 173 S CA 0.692 58.798 58.200 -0.156 0.000 0.958 173 S CB -0.526 62.662 63.200 -0.019 0.000 0.811 173 S HN 0.980 nan 8.310 nan 0.000 0.489 174 G N 2.004 110.790 108.800 -0.023 0.000 2.155 174 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 174 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 174 G C 0.020 175.001 174.900 0.135 0.000 0.983 174 G CA 0.419 45.554 45.100 0.057 0.000 0.676 174 G HN 1.029 nan 8.290 nan 0.000 0.528 175 R N -1.407 119.135 120.500 0.070 0.000 2.803 175 R HA 0.837 5.177 4.340 0.000 0.000 0.276 175 R C -1.030 175.274 176.300 0.006 0.000 0.978 175 R CA -1.038 55.120 56.100 0.096 0.000 0.939 175 R CB 2.265 32.604 30.300 0.065 0.000 1.179 175 R HN 0.258 nan 8.270 nan 0.000 0.472 176 V N 2.559 122.492 119.914 0.032 0.000 2.588 176 V HA 0.256 4.376 4.120 0.000 0.000 0.304 176 V C -0.099 176.049 176.094 0.089 0.000 1.042 176 V CA -1.078 61.204 62.300 -0.030 0.000 0.877 176 V CB 1.848 33.544 31.823 -0.213 0.000 0.996 176 V HN 0.696 nan 8.190 nan 0.000 0.425 177 V N 5.834 125.821 119.914 0.121 0.000 2.901 177 V HA 0.038 4.158 4.120 0.000 0.000 0.307 177 V C 1.881 178.079 176.094 0.173 0.000 1.084 177 V CA 0.632 63.026 62.300 0.158 0.000 1.184 177 V CB 0.845 32.788 31.823 0.199 0.000 0.941 177 V HN 0.960 nan 8.190 nan 0.000 0.493 178 R N 2.962 123.538 120.500 0.127 0.000 2.134 178 R HA -0.262 4.078 4.340 0.000 0.000 0.248 178 R C 1.956 178.298 176.300 0.070 0.000 1.143 178 R CA 2.736 58.890 56.100 0.091 0.000 0.957 178 R CB -0.590 29.751 30.300 0.068 0.000 0.867 178 R HN 0.997 nan 8.270 nan 0.000 0.441 179 H N -1.094 117.961 119.070 -0.025 0.000 2.387 179 H HA -0.139 4.417 4.556 0.000 0.000 0.299 179 H C 1.170 176.313 175.328 -0.308 0.000 1.099 179 H CA 2.276 58.210 56.048 -0.190 0.000 1.315 179 H CB -0.139 29.458 29.762 -0.275 0.000 1.380 179 H HN 0.216 nan 8.280 nan 0.000 0.513 180 F N -0.079 119.899 119.950 0.047 0.000 2.695 180 F HA 0.184 4.711 4.527 0.000 0.000 0.303 180 F C 0.697 176.484 175.800 -0.021 0.000 1.091 180 F CA -0.304 57.697 58.000 0.002 0.000 1.300 180 F CB 0.377 39.419 39.000 0.070 0.000 1.071 180 F HN -0.182 nan 8.300 nan 0.000 0.578 181 K N 0.965 121.437 120.400 0.119 0.000 2.412 181 K HA 0.186 4.506 4.320 0.000 0.000 0.284 181 K C 1.116 177.732 176.600 0.027 0.000 1.046 181 K CA 0.796 57.150 56.287 0.112 0.000 0.999 181 K CB 0.358 32.918 32.500 0.101 0.000 0.941 181 K HN 0.394 nan 8.250 nan 0.000 0.474 182 G N 2.054 110.888 108.800 0.056 0.000 2.148 182 G HA2 -0.353 3.607 3.960 0.000 0.000 0.254 182 G HA3 -0.353 3.607 3.960 0.000 0.000 0.254 182 G C 0.988 175.813 174.900 -0.126 0.000 0.981 182 G CA 0.938 46.025 45.100 -0.022 0.000 0.670 182 G HN 0.622 nan 8.290 nan 0.000 0.528 183 S N -0.794 114.831 115.700 -0.126 0.000 2.387 183 S HA 0.059 4.529 4.470 0.000 0.000 0.226 183 S C 2.253 176.589 174.600 -0.440 0.000 1.026 183 S CA 1.559 59.535 58.200 -0.374 0.000 0.972 183 S CB -0.262 62.869 63.200 -0.116 0.000 0.814 183 S HN 0.618 nan 8.310 nan 0.000 0.477 184 M N 1.474 121.071 119.600 -0.004 0.000 2.086 184 M HA -0.112 4.368 4.480 0.000 0.000 0.261 184 M C 2.409 178.724 176.300 0.025 0.000 1.067 184 M CA 1.925 57.321 55.300 0.161 0.000 1.116 184 M CB -0.272 32.488 32.600 0.267 0.000 1.348 184 M HN 0.441 nan 8.290 nan 0.000 0.407 185 E N -0.224 119.959 120.200 -0.029 0.000 2.110 185 E HA -0.285 4.065 4.350 0.000 0.000 0.193 185 E C 1.771 178.317 176.600 -0.089 0.000 0.988 185 E CA 1.646 58.022 56.400 -0.040 0.000 0.804 185 E CB 0.037 29.713 29.700 -0.040 0.000 0.745 185 E HN 0.542 nan 8.360 nan 0.000 0.458 186 E N -0.160 119.904 120.200 -0.227 0.000 2.047 186 E HA -0.171 4.179 4.350 0.000 0.000 0.191 186 E C 1.663 178.185 176.600 -0.131 0.000 0.987 186 E CA 1.679 57.904 56.400 -0.291 0.000 0.799 186 E CB -0.310 29.049 29.700 -0.569 0.000 0.752 186 E HN 0.367 nan 8.360 nan 0.000 0.449 187 W N 0.698 121.991 121.300 -0.012 0.000 2.363 187 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 187 W C 2.532 179.016 176.519 -0.059 0.000 1.212 187 W CA 0.526 57.843 57.345 -0.047 0.000 1.260 187 W CB -0.217 29.185 29.460 -0.096 0.000 1.131 187 W HN 0.173 nan 8.180 nan 0.000 0.530 188 Q N 0.438 120.326 119.800 0.146 0.000 2.061 188 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 188 Q C 2.510 178.546 176.000 0.061 0.000 0.984 188 Q CA 1.860 57.706 55.803 0.070 0.000 0.846 188 Q CB -0.610 28.152 28.738 0.040 0.000 0.902 188 Q HN 0.334 nan 8.270 nan 0.000 0.421 189 A N 0.411 123.258 122.820 0.046 0.000 1.972 189 A HA -0.128 4.192 4.320 0.000 0.000 0.219 189 A C 1.864 179.480 177.584 0.052 0.000 1.169 189 A CA 1.173 53.230 52.037 0.034 0.000 0.635 189 A CB -0.344 18.660 19.000 0.008 0.000 0.810 189 A HN 0.310 nan 8.150 nan 0.000 0.446 190 M N -1.270 118.383 119.600 0.088 0.000 2.618 190 M HA 0.156 4.636 4.480 0.000 0.000 0.240 190 M C 1.310 177.659 176.300 0.081 0.000 1.123 190 M CA 0.799 56.159 55.300 0.101 0.000 1.060 190 M CB 0.219 32.925 32.600 0.177 0.000 1.535 190 M HN 0.616 nan 8.290 nan 0.000 0.507 191 G N 0.521 109.365 108.800 0.072 0.000 2.141 191 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 191 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 191 G C 0.052 174.974 174.900 0.036 0.000 0.982 191 G CA -0.185 44.950 45.100 0.058 0.000 0.662 191 G HN 0.304 nan 8.290 nan 0.000 0.527 192 V N 1.738 121.668 119.914 0.027 0.000 2.599 192 V HA 0.216 4.336 4.120 0.000 0.000 0.300 192 V C 1.847 177.891 176.094 -0.084 0.000 1.034 192 V CA 1.098 63.371 62.300 -0.046 0.000 1.115 192 V CB 1.184 32.955 31.823 -0.087 0.000 0.934 192 V HN 0.400 nan 8.190 nan 0.000 0.485 193 M N 3.117 122.653 119.600 -0.107 0.000 2.248 193 M HA 0.108 4.588 4.480 0.000 0.000 0.265 193 M C 0.690 176.888 176.300 -0.170 0.000 1.079 193 M CA 1.080 56.301 55.300 -0.130 0.000 1.150 193 M CB -0.018 32.526 32.600 -0.094 0.000 1.366 193 M HN 0.945 nan 8.290 nan 0.000 0.433 194 N N -1.458 117.124 118.700 -0.196 0.000 3.020 194 N HA 0.192 4.932 4.740 0.000 0.000 0.248 194 N C -1.982 173.379 175.510 -0.248 0.000 1.480 194 N CA -0.671 52.270 53.050 -0.182 0.000 0.874 194 N CB 1.294 39.730 38.487 -0.086 0.000 1.433 194 N HN 0.039 nan 8.380 nan 0.000 0.530 195 Y N -0.404 119.852 120.300 -0.074 0.000 2.352 195 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 195 Y C 0.174 176.027 175.900 -0.079 0.000 0.992 195 Y CA -0.413 57.632 58.100 -0.092 0.000 1.100 195 Y CB 1.704 40.091 38.460 -0.121 0.000 1.192 195 Y HN 0.753 nan 8.280 nan 0.000 0.458 196 E N 0.673 120.942 120.200 0.115 0.000 2.415 196 E HA 0.493 4.843 4.350 0.000 0.000 0.255 196 E C -0.887 175.742 176.600 0.047 0.000 0.936 196 E CA -0.785 55.653 56.400 0.064 0.000 0.876 196 E CB 1.196 30.921 29.700 0.041 0.000 1.696 196 E HN 0.529 nan 8.360 nan 0.000 0.435 197 M N -0.644 118.978 119.600 0.037 0.000 2.289 197 M HA 0.321 4.801 4.480 0.000 0.000 0.335 197 M C -0.132 176.179 176.300 0.019 0.000 0.961 197 M CA 0.281 55.598 55.300 0.027 0.000 1.018 197 M CB 0.664 33.287 32.600 0.037 0.000 1.678 197 M HN 0.534 nan 8.290 nan 0.000 0.589 198 E N -0.935 119.274 120.200 0.015 0.000 2.568 198 E HA 0.064 4.414 4.350 0.000 0.000 0.220 198 E C 1.737 178.334 176.600 -0.004 0.000 0.869 198 E CA 0.481 56.884 56.400 0.006 0.000 1.268 198 E CB 0.445 30.150 29.700 0.008 0.000 1.252 198 E HN 0.290 nan 8.360 nan 0.000 0.606 199 S N 0.795 116.494 115.700 -0.002 0.000 2.383 199 S HA -0.079 4.391 4.470 0.000 0.000 0.227 199 S C 2.204 176.797 174.600 -0.011 0.000 1.026 199 S CA 0.917 59.112 58.200 -0.008 0.000 0.981 199 S CB -0.202 62.995 63.200 -0.006 0.000 0.818 199 S HN 0.227 nan 8.310 nan 0.000 0.472 200 A N 1.817 124.634 122.820 -0.004 0.000 1.883 200 A HA -0.044 4.276 4.320 0.000 0.000 0.217 200 A C 2.446 180.034 177.584 0.007 0.000 1.186 200 A CA 2.179 54.221 52.037 0.008 0.000 0.624 200 A CB -1.715 17.296 19.000 0.018 0.000 0.822 200 A HN 0.571 nan 8.150 nan 0.000 0.444 201 T N 0.018 114.569 114.554 -0.006 0.000 2.674 201 T HA -0.134 4.216 4.350 0.000 0.000 0.265 201 T C 1.890 176.523 174.700 -0.112 0.000 1.039 201 T CA 1.557 63.639 62.100 -0.029 0.000 1.150 201 T CB -0.451 68.406 68.868 -0.018 0.000 0.864 201 T HN 0.360 nan 8.240 nan 0.000 0.427 202 L N 0.992 122.151 121.223 -0.106 0.000 1.989 202 L HA -0.022 4.318 4.340 0.000 0.000 0.211 202 L C 2.211 178.994 176.870 -0.145 0.000 1.071 202 L CA 1.712 56.456 54.840 -0.159 0.000 0.749 202 L CB -0.661 41.335 42.059 -0.105 0.000 0.890 202 L HN 0.247 nan 8.230 nan 0.000 0.431 203 L N -1.285 119.898 121.223 -0.065 0.000 2.056 203 L HA -0.177 4.163 4.340 0.000 0.000 0.207 203 L C 2.382 179.255 176.870 0.004 0.000 1.078 203 L CA 1.657 56.485 54.840 -0.019 0.000 0.749 203 L CB -1.183 40.883 42.059 0.013 0.000 0.901 203 L HN 0.308 nan 8.230 nan 0.000 0.433 204 T N 0.670 115.227 114.554 0.004 0.000 2.674 204 T HA -0.229 4.121 4.350 0.000 0.000 0.265 204 T C 1.865 176.495 174.700 -0.117 0.000 1.039 204 T CA 1.960 64.088 62.100 0.047 0.000 1.150 204 T CB -0.268 68.648 68.868 0.079 0.000 0.864 204 T HN 0.446 nan 8.240 nan 0.000 0.427 205 M N 0.243 119.646 119.600 -0.329 0.000 2.213 205 M HA -0.026 4.454 4.480 0.000 0.000 0.263 205 M C 2.165 178.212 176.300 -0.422 0.000 1.062 205 M CA 1.524 56.407 55.300 -0.695 0.000 1.105 205 M CB -0.986 30.816 32.600 -1.331 0.000 1.385 205 M HN 0.196 nan 8.290 nan 0.000 0.417 206 C N 1.190 120.331 119.300 -0.265 0.000 2.522 206 C HA 0.218 4.678 4.460 0.000 0.000 0.280 206 C C 3.258 178.233 174.990 -0.024 0.000 1.303 206 C CA 0.885 59.818 59.018 -0.140 0.000 1.709 206 C CB -1.034 26.648 27.740 -0.097 0.000 2.071 206 C HN 0.763 nan 8.230 nan 0.000 0.492 207 A N 1.072 123.915 122.820 0.038 0.000 2.019 207 A HA -0.119 4.201 4.320 0.000 0.000 0.219 207 A C 2.137 179.829 177.584 0.179 0.000 1.164 207 A CA 2.071 54.204 52.037 0.159 0.000 0.644 207 A CB -0.581 18.584 19.000 0.275 0.000 0.805 207 A HN 0.701 nan 8.150 nan 0.000 0.449 208 S N -1.831 113.866 115.700 -0.005 0.000 2.575 208 S HA 0.158 4.628 4.470 0.000 0.000 0.215 208 S C 0.989 175.545 174.600 -0.072 0.000 0.966 208 S CA 0.312 58.407 58.200 -0.174 0.000 0.911 208 S CB 0.078 62.965 63.200 -0.522 0.000 0.780 208 S HN 0.641 nan 8.310 nan 0.000 0.514 209 Q N 0.165 119.947 119.800 -0.030 0.000 2.093 209 Q HA 0.343 4.683 4.340 0.000 0.000 0.217 209 Q C 0.668 176.683 176.000 0.026 0.000 0.785 209 Q CA 0.103 55.903 55.803 -0.005 0.000 1.038 209 Q CB 1.163 29.886 28.738 -0.026 0.000 1.190 209 Q HN 0.641 nan 8.270 nan 0.000 0.468 210 G N 1.542 110.368 108.800 0.043 0.000 2.160 210 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 210 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 210 G C -0.192 174.750 174.900 0.070 0.000 1.022 210 G CA 0.082 45.217 45.100 0.058 0.000 0.741 210 G HN 0.222 nan 8.290 nan 0.000 0.508 211 L N -0.350 120.920 121.223 0.079 0.000 2.331 211 L HA 0.647 4.987 4.340 0.000 0.000 0.275 211 L C 0.968 177.919 176.870 0.135 0.000 1.022 211 L CA -1.144 53.776 54.840 0.132 0.000 0.812 211 L CB 1.397 43.570 42.059 0.189 0.000 1.257 211 L HN 0.047 nan 8.230 nan 0.000 0.435 212 R N 1.821 122.414 120.500 0.154 0.000 2.308 212 R HA 0.741 5.081 4.340 0.000 0.000 0.305 212 R C -0.662 175.743 176.300 0.175 0.000 1.053 212 R CA -0.428 55.748 56.100 0.128 0.000 0.957 212 R CB 1.423 31.772 30.300 0.082 0.000 1.022 212 R HN 0.718 nan 8.270 nan 0.000 0.461 213 A N 1.500 124.395 122.820 0.125 0.000 2.449 213 A HA 0.785 5.105 4.320 0.000 0.000 0.302 213 A C -0.734 176.893 177.584 0.073 0.000 1.048 213 A CA -0.632 51.478 52.037 0.121 0.000 0.708 213 A CB 2.211 21.258 19.000 0.079 0.000 1.274 213 A HN 0.761 nan 8.150 nan 0.000 0.410 214 G N -0.240 108.599 108.800 0.066 0.000 2.619 214 G HA2 0.687 4.647 3.960 0.000 0.000 0.296 214 G HA3 0.687 4.647 3.960 0.000 0.000 0.296 214 G C -1.218 173.702 174.900 0.034 0.000 1.334 214 G CA -0.560 44.562 45.100 0.036 0.000 0.934 214 G HN 1.158 nan 8.290 nan 0.000 0.476 215 M N 1.751 121.363 119.600 0.021 0.000 2.224 215 M HA 0.687 5.167 4.480 0.000 0.000 0.281 215 M C -1.836 174.473 176.300 0.014 0.000 1.025 215 M CA -0.696 54.615 55.300 0.019 0.000 0.954 215 M CB 2.011 34.620 32.600 0.014 0.000 1.639 215 M HN 0.659 nan 8.290 nan 0.000 0.461 216 V N 4.167 124.091 119.914 0.017 0.000 2.876 216 V HA 1.054 5.174 4.120 0.000 0.000 0.312 216 V C -1.547 174.560 176.094 0.021 0.000 1.085 216 V CA 0.102 62.412 62.300 0.017 0.000 0.945 216 V CB 2.002 33.832 31.823 0.013 0.000 1.017 216 V HN 1.169 nan 8.190 nan 0.000 0.428 217 A N 3.566 126.401 122.820 0.026 0.000 2.574 217 A HA 0.890 5.210 4.320 0.000 0.000 0.297 217 A C -0.361 177.245 177.584 0.035 0.000 1.062 217 A CA -0.109 51.944 52.037 0.028 0.000 0.686 217 A CB 1.842 20.857 19.000 0.024 0.000 1.285 217 A HN 1.556 nan 8.150 nan 0.000 0.403 218 G N 0.136 108.956 108.800 0.034 0.000 2.343 218 G HA2 0.540 4.500 3.960 0.000 0.000 0.319 218 G HA3 0.540 4.500 3.960 0.000 0.000 0.319 218 G C -0.575 174.341 174.900 0.026 0.000 1.126 218 G CA -0.404 44.717 45.100 0.036 0.000 0.889 218 G HN 0.949 nan 8.290 nan 0.000 0.457 219 V N 3.558 123.486 119.914 0.023 0.000 2.470 219 V HA 0.115 4.235 4.120 0.000 0.000 0.276 219 V C 1.297 177.396 176.094 0.008 0.000 1.040 219 V CA 0.071 62.379 62.300 0.012 0.000 1.008 219 V CB 0.679 32.505 31.823 0.005 0.000 0.990 219 V HN 0.778 nan 8.190 nan 0.000 0.477 220 I N 3.148 123.726 120.570 0.012 0.000 4.035 220 I HA 0.491 4.661 4.170 0.000 0.000 0.321 220 I C 0.284 176.409 176.117 0.014 0.000 1.289 220 I CA 0.391 61.699 61.300 0.013 0.000 1.236 220 I CB 0.910 38.922 38.000 0.020 0.000 1.076 220 I HN 0.401 nan 8.210 nan 0.000 0.418 221 V N 1.415 121.337 119.914 0.013 0.000 3.048 221 V HA 0.434 4.554 4.120 0.000 0.000 0.303 221 V C -1.640 174.454 176.094 -0.001 0.000 1.214 221 V CA -0.618 61.689 62.300 0.011 0.000 0.984 221 V CB 2.407 34.244 31.823 0.023 0.000 1.054 221 V HN 0.339 nan 8.190 nan 0.000 0.430 222 N N 4.370 123.067 118.700 -0.005 0.000 2.417 222 N HA 0.375 5.115 4.740 0.000 0.000 0.274 222 N C 0.738 176.247 175.510 -0.002 0.000 0.987 222 N CA -0.570 52.470 53.050 -0.017 0.000 0.912 222 N CB 1.743 40.211 38.487 -0.031 0.000 1.177 222 N HN 0.559 nan 8.380 nan 0.000 0.490 223 R N 0.899 121.402 120.500 0.006 0.000 2.189 223 R HA -0.059 4.281 4.340 0.000 0.000 0.223 223 R C 1.446 177.760 176.300 0.024 0.000 1.092 223 R CA 1.235 57.350 56.100 0.025 0.000 0.989 223 R CB -0.625 29.708 30.300 0.055 0.000 0.876 223 R HN 0.686 nan 8.270 nan 0.000 0.457 224 T N -3.139 111.420 114.554 0.009 0.000 3.100 224 T HA 0.054 4.404 4.350 0.000 0.000 0.253 224 T C 1.611 176.315 174.700 0.007 0.000 1.118 224 T CA 0.450 62.555 62.100 0.008 0.000 1.058 224 T CB 0.354 69.221 68.868 -0.002 0.000 0.953 224 T HN 0.186 nan 8.240 nan 0.000 0.515 225 Q N -0.147 119.656 119.800 0.005 0.000 2.499 225 Q HA 0.410 4.750 4.340 0.000 0.000 0.213 225 Q C 0.488 176.495 176.000 0.011 0.000 0.929 225 Q CA 0.232 56.039 55.803 0.006 0.000 0.904 225 Q CB 0.664 29.402 28.738 0.001 0.000 1.052 225 Q HN 0.442 nan 8.270 nan 0.000 0.589 226 Q N -1.252 118.556 119.800 0.014 0.000 2.534 226 Q HA 0.183 4.523 4.340 0.000 0.000 0.290 226 Q C -0.769 175.246 176.000 0.025 0.000 0.991 226 Q CA -0.325 55.489 55.803 0.020 0.000 0.783 226 Q CB 1.880 30.628 28.738 0.017 0.000 1.470 226 Q HN -0.054 nan 8.270 nan 0.000 0.406 227 E N 0.099 120.319 120.200 0.033 0.000 2.473 227 E HA 0.154 4.504 4.350 0.000 0.000 0.204 227 E C -0.154 176.476 176.600 0.051 0.000 0.994 227 E CA 0.282 56.708 56.400 0.043 0.000 0.945 227 E CB 0.694 30.426 29.700 0.054 0.000 0.990 227 E HN 0.494 nan 8.360 nan 0.000 0.493 228 I N 0.013 120.609 120.570 0.043 0.000 2.378 228 I HA 0.422 4.592 4.170 0.000 0.000 0.291 228 I C -2.594 173.543 176.117 0.034 0.000 0.992 228 I CA -2.556 58.770 61.300 0.044 0.000 1.154 228 I CB 1.175 39.199 38.000 0.039 0.000 1.315 228 I HN -0.329 nan 8.210 nan 0.000 0.448 229 P HA 0.189 nan 4.420 nan 0.000 0.275 229 P C -0.786 176.525 177.300 0.018 0.000 1.227 229 P CA -0.370 62.747 63.100 0.027 0.000 0.781 229 P CB 0.500 32.219 31.700 0.032 0.000 0.906 230 N N 1.587 120.295 118.700 0.012 0.000 2.420 230 N HA 0.185 4.925 4.740 0.000 0.000 0.262 230 N C -0.020 175.493 175.510 0.005 0.000 1.144 230 N CA -0.108 52.947 53.050 0.008 0.000 0.952 230 N CB 0.756 39.246 38.487 0.004 0.000 1.081 230 N HN 0.385 nan 8.380 nan 0.000 0.480 231 A N 3.470 126.293 122.820 0.005 0.000 3.117 231 A HA 0.093 4.413 4.320 0.000 0.000 0.255 231 A C 0.829 178.413 177.584 -0.000 0.000 1.583 231 A CA -0.053 51.985 52.037 0.002 0.000 1.234 231 A CB -0.290 18.712 19.000 0.002 0.000 1.076 231 A HN 0.864 nan 8.150 nan 0.000 0.653 232 E N -2.216 117.983 120.200 -0.001 0.000 3.297 232 E HA -0.061 4.289 4.350 0.000 0.000 0.232 232 E C 1.308 177.905 176.600 -0.005 0.000 1.143 232 E CA 0.601 56.999 56.400 -0.002 0.000 1.741 232 E CB -0.454 29.245 29.700 -0.002 0.000 1.925 232 E HN 0.289 nan 8.360 nan 0.000 0.924 233 T N -0.112 114.438 114.554 -0.007 0.000 3.055 233 T HA 0.065 4.415 4.350 0.000 0.000 0.265 233 T C 1.888 176.581 174.700 -0.012 0.000 1.111 233 T CA 0.879 62.971 62.100 -0.014 0.000 1.118 233 T CB -0.071 68.786 68.868 -0.019 0.000 0.909 233 T HN 0.092 nan 8.240 nan 0.000 0.501 234 M N 0.715 120.312 119.600 -0.005 0.000 2.108 234 M HA -0.060 4.420 4.480 0.000 0.000 0.261 234 M C 2.308 178.609 176.300 0.001 0.000 1.066 234 M CA 1.640 56.939 55.300 -0.001 0.000 1.107 234 M CB -0.157 32.444 32.600 0.002 0.000 1.356 234 M HN 0.095 nan 8.290 nan 0.000 0.406 235 K N -0.393 120.007 120.400 -0.000 0.000 2.097 235 K HA -0.154 4.166 4.320 0.000 0.000 0.205 235 K C 1.965 178.571 176.600 0.010 0.000 1.050 235 K CA 1.559 57.847 56.287 0.002 0.000 0.938 235 K CB 0.020 32.520 32.500 -0.001 0.000 0.718 235 K HN 0.496 nan 8.250 nan 0.000 0.442 236 Q N -0.797 119.007 119.800 0.008 0.000 2.123 236 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 236 Q C 1.862 177.878 176.000 0.027 0.000 0.966 236 Q CA 1.570 57.384 55.803 0.018 0.000 0.845 236 Q CB 0.174 28.909 28.738 -0.005 0.000 0.907 236 Q HN 0.294 nan 8.270 nan 0.000 0.439 237 T N 1.091 115.645 114.554 0.001 0.000 2.777 237 T HA -0.127 4.223 4.350 0.000 0.000 0.266 237 T C 1.474 176.206 174.700 0.054 0.000 1.040 237 T CA 1.077 63.181 62.100 0.006 0.000 1.141 237 T CB -0.086 68.776 68.868 -0.009 0.000 0.868 237 T HN 0.298 nan 8.240 nan 0.000 0.444 238 E N 0.781 121.003 120.200 0.036 0.000 2.152 238 E HA -0.026 4.324 4.350 0.000 0.000 0.192 238 E C 2.461 179.084 176.600 0.038 0.000 0.983 238 E CA 0.586 57.004 56.400 0.031 0.000 0.818 238 E CB -0.082 29.624 29.700 0.011 0.000 0.758 238 E HN 0.284 nan 8.360 nan 0.000 0.467 239 S N -0.438 115.292 115.700 0.050 0.000 2.383 239 S HA -0.126 4.344 4.470 0.000 0.000 0.227 239 S C 1.748 176.390 174.600 0.070 0.000 1.026 239 S CA 0.604 58.832 58.200 0.047 0.000 0.981 239 S CB -0.141 63.089 63.200 0.049 0.000 0.818 239 S HN 0.377 nan 8.310 nan 0.000 0.472 240 H N 0.404 119.467 119.070 -0.011 0.000 2.326 240 H HA -0.019 4.537 4.556 0.000 0.000 0.301 240 H C 2.345 177.667 175.328 -0.010 0.000 1.081 240 H CA 1.380 57.422 56.048 -0.010 0.000 1.334 240 H CB -0.114 29.645 29.762 -0.006 0.000 1.385 240 H HN 0.447 nan 8.280 nan 0.000 0.504 241 A N 0.295 123.179 122.820 0.107 0.000 1.930 241 A HA -0.081 4.239 4.320 0.000 0.000 0.217 241 A C 2.715 180.305 177.584 0.010 0.000 1.175 241 A CA 1.083 53.150 52.037 0.050 0.000 0.627 241 A CB -0.698 18.331 19.000 0.048 0.000 0.815 241 A HN 0.227 nan 8.150 nan 0.000 0.443 242 V N 0.287 120.203 119.914 0.003 0.000 2.343 242 V HA -0.241 3.879 4.120 0.000 0.000 0.247 242 V C 3.218 179.293 176.094 -0.031 0.000 1.051 242 V CA 2.652 64.943 62.300 -0.015 0.000 1.036 242 V CB -0.997 30.814 31.823 -0.020 0.000 0.654 242 V HN 0.729 nan 8.190 nan 0.000 0.451 243 K N -0.133 120.238 120.400 -0.048 0.000 2.103 243 K HA -0.168 4.152 4.320 0.000 0.000 0.207 243 K C 1.888 178.448 176.600 -0.067 0.000 1.048 243 K CA 2.093 58.338 56.287 -0.070 0.000 0.930 243 K CB -0.851 31.581 32.500 -0.115 0.000 0.716 243 K HN 0.569 nan 8.250 nan 0.000 0.444 244 I N -0.107 120.425 120.570 -0.064 0.000 2.252 244 I HA -0.184 3.986 4.170 0.000 0.000 0.245 244 I C 2.444 178.541 176.117 -0.034 0.000 1.102 244 I CA 0.938 62.208 61.300 -0.050 0.000 1.385 244 I CB -0.065 37.914 38.000 -0.035 0.000 1.064 244 I HN 0.200 nan 8.210 nan 0.000 0.414 245 V N 0.326 120.226 119.914 -0.023 0.000 2.515 245 V HA -0.192 3.928 4.120 0.000 0.000 0.250 245 V C 2.315 178.397 176.094 -0.020 0.000 1.058 245 V CA 1.590 63.881 62.300 -0.016 0.000 1.064 245 V CB 0.180 31.999 31.823 -0.006 0.000 0.675 245 V HN 0.216 nan 8.190 nan 0.000 0.461 246 V N -0.118 119.781 119.914 -0.025 0.000 2.453 246 V HA -0.158 3.962 4.120 0.000 0.000 0.247 246 V C 2.448 178.525 176.094 -0.028 0.000 1.048 246 V CA 2.047 64.332 62.300 -0.025 0.000 1.049 246 V CB -0.504 31.302 31.823 -0.027 0.000 0.672 246 V HN 0.659 nan 8.190 nan 0.000 0.457 247 E N 1.028 121.208 120.200 -0.034 0.000 2.106 247 E HA -0.127 4.223 4.350 0.000 0.000 0.192 247 E C 2.078 178.657 176.600 -0.034 0.000 0.984 247 E CA 1.497 57.876 56.400 -0.036 0.000 0.806 247 E CB -0.373 29.301 29.700 -0.043 0.000 0.750 247 E HN 0.497 nan 8.360 nan 0.000 0.458 248 A N 0.727 123.527 122.820 -0.034 0.000 1.930 248 A HA 0.023 4.343 4.320 0.000 0.000 0.217 248 A C 2.420 179.985 177.584 -0.031 0.000 1.175 248 A CA 1.725 53.741 52.037 -0.035 0.000 0.627 248 A CB -0.897 18.083 19.000 -0.033 0.000 0.815 248 A HN 0.382 nan 8.150 nan 0.000 0.443 249 A N -0.197 122.607 122.820 -0.027 0.000 1.972 249 A HA -0.153 4.167 4.320 0.000 0.000 0.219 249 A C 2.207 179.775 177.584 -0.027 0.000 1.169 249 A CA 1.460 53.481 52.037 -0.027 0.000 0.635 249 A CB -0.450 18.536 19.000 -0.023 0.000 0.810 249 A HN 0.542 nan 8.150 nan 0.000 0.446 250 R N -0.769 119.716 120.500 -0.026 0.000 2.096 250 R HA -0.093 4.247 4.340 0.000 0.000 0.235 250 R C 2.248 178.534 176.300 -0.024 0.000 1.127 250 R CA 1.639 57.725 56.100 -0.023 0.000 0.968 250 R CB -0.211 30.075 30.300 -0.023 0.000 0.861 250 R HN 0.485 nan 8.270 nan 0.000 0.440 251 R N -0.054 120.429 120.500 -0.028 0.000 2.236 251 R HA 0.044 4.384 4.340 0.000 0.000 0.208 251 R C 1.498 177.781 176.300 -0.028 0.000 1.036 251 R CA 0.608 56.691 56.100 -0.029 0.000 1.001 251 R CB 0.174 30.452 30.300 -0.036 0.000 0.896 251 R HN 0.169 nan 8.270 nan 0.000 0.464 252 L N 0.450 121.655 121.223 -0.029 0.000 2.640 252 L HA 0.200 4.540 4.340 0.000 0.000 0.230 252 L C 0.370 177.225 176.870 -0.026 0.000 1.123 252 L CA -0.201 54.623 54.840 -0.027 0.000 0.900 252 L CB 0.170 42.212 42.059 -0.030 0.000 1.146 252 L HN 0.045 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.208 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502