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 1tgv_1_B 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 TQXXXXXXXX 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 0.000 174.565 174.600 -0.058 0.000 1.055 4 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 4 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 5 D N 1.966 122.345 120.400 -0.035 0.000 2.340 5 D HA 0.132 4.771 4.640 -0.001 0.000 0.220 5 D C 0.989 177.287 176.300 -0.003 0.000 1.039 5 D CA 0.970 54.961 54.000 -0.015 0.000 0.866 5 D CB 0.541 41.339 40.800 -0.004 0.000 0.913 5 D HN 0.534 nan 8.370 nan 0.000 0.523 6 V N -2.721 117.182 119.914 -0.018 0.000 3.001 6 V HA 0.377 4.497 4.120 -0.001 0.000 0.314 6 V C 0.825 176.908 176.094 -0.018 0.000 1.099 6 V CA -1.029 61.280 62.300 0.015 0.000 0.989 6 V CB 1.734 33.568 31.823 0.018 0.000 1.040 6 V HN -0.156 nan 8.190 nan 0.000 0.434 7 F N 0.820 120.711 119.950 -0.100 0.000 2.206 7 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 7 F C 1.878 177.445 175.800 -0.388 0.000 1.090 7 F CA 2.373 60.225 58.000 -0.245 0.000 1.323 7 F CB 0.099 38.913 39.000 -0.311 0.000 1.028 7 F HN 0.834 nan 8.300 nan 0.000 0.492 8 H N -1.279 117.756 119.070 -0.058 0.000 2.430 8 H HA 0.221 4.777 4.556 -0.000 0.000 0.297 8 H C 2.053 177.244 175.328 -0.228 0.000 1.016 8 H CA 0.865 56.814 56.048 -0.164 0.000 1.294 8 H CB -0.387 29.266 29.762 -0.182 0.000 1.465 8 H HN 0.074 nan 8.280 nan 0.000 0.547 9 L N 0.325 121.480 121.223 -0.113 0.000 2.265 9 L HA 0.018 4.358 4.340 -0.001 0.000 0.215 9 L C 1.037 177.919 176.870 0.021 0.000 1.117 9 L CA 0.861 55.674 54.840 -0.045 0.000 0.782 9 L CB -0.700 41.327 42.059 -0.053 0.000 0.914 9 L HN 0.575 nan 8.230 nan 0.000 0.441 10 G N 1.299 110.015 108.800 -0.139 0.000 2.338 10 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.296 10 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.296 10 G C -0.248 174.648 174.900 -0.008 0.000 1.040 10 G CA 0.139 45.135 45.100 -0.175 0.000 1.004 10 G HN 0.278 nan 8.290 nan 0.000 0.509 11 L N -0.358 120.854 121.223 -0.019 0.000 2.371 11 L HA 0.847 5.186 4.340 -0.001 0.000 0.262 11 L C 0.571 177.435 176.870 -0.010 0.000 1.006 11 L CA -0.649 54.193 54.840 0.003 0.000 0.818 11 L CB 2.569 44.640 42.059 0.020 0.000 1.354 11 L HN 0.371 nan 8.230 nan 0.000 0.415 12 T N -2.943 111.607 114.554 -0.007 0.000 2.912 12 T HA 0.314 4.664 4.350 -0.001 0.000 0.288 12 T C 0.560 175.258 174.700 -0.002 0.000 1.030 12 T CA -0.793 61.302 62.100 -0.008 0.000 1.020 12 T CB 2.283 71.144 68.868 -0.012 0.000 1.056 12 T HN 0.537 nan 8.240 nan 0.000 0.480 13 K N 1.607 122.007 120.400 -0.000 0.000 2.089 13 K HA -0.174 4.146 4.320 -0.001 0.000 0.210 13 K C 1.794 178.393 176.600 -0.001 0.000 1.048 13 K CA 1.959 58.247 56.287 0.002 0.000 0.926 13 K CB -0.611 31.891 32.500 0.004 0.000 0.714 13 K HN 0.627 nan 8.250 nan 0.000 0.448 14 N N 1.064 119.761 118.700 -0.004 0.000 2.289 14 N HA -0.135 4.604 4.740 -0.001 0.000 0.184 14 N C 0.998 176.503 175.510 -0.008 0.000 1.016 14 N CA 1.271 54.317 53.050 -0.006 0.000 0.872 14 N CB -0.289 38.193 38.487 -0.008 0.000 0.973 14 N HN 0.355 nan 8.380 nan 0.000 0.433 15 D N 0.790 121.185 120.400 -0.008 0.000 2.149 15 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 15 D C 1.708 178.004 176.300 -0.007 0.000 0.990 15 D CA 0.691 54.684 54.000 -0.011 0.000 0.839 15 D CB 0.017 40.812 40.800 -0.009 0.000 0.948 15 D HN 0.169 nan 8.370 nan 0.000 0.460 16 L N 0.561 121.782 121.223 -0.003 0.000 2.478 16 L HA -0.014 4.326 4.340 -0.001 0.000 0.223 16 L C 0.696 177.563 176.870 -0.005 0.000 1.140 16 L CA 0.592 55.430 54.840 -0.003 0.000 0.842 16 L CB -0.560 41.496 42.059 -0.005 0.000 0.953 16 L HN 0.038 nan 8.230 nan 0.000 0.452 17 Q N -0.145 119.652 119.800 -0.006 0.000 2.435 17 Q HA -0.292 4.048 4.340 -0.001 0.000 0.312 17 Q C 1.168 177.164 176.000 -0.007 0.000 1.333 17 Q CA 0.407 56.207 55.803 -0.006 0.000 0.883 17 Q CB -2.258 26.477 28.738 -0.005 0.000 1.170 17 Q HN 0.621 nan 8.270 nan 0.000 0.443 18 G N -1.809 106.987 108.800 -0.007 0.000 2.159 18 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.256 18 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.256 18 G C 0.312 175.203 174.900 -0.016 0.000 0.977 18 G CA 0.237 45.331 45.100 -0.009 0.000 0.652 18 G HN 1.179 nan 8.290 nan 0.000 0.531 19 A N 0.128 122.936 122.820 -0.020 0.000 2.498 19 A HA 0.634 4.954 4.320 -0.001 0.000 0.239 19 A C 1.457 179.010 177.584 -0.052 0.000 1.068 19 A CA 1.706 53.723 52.037 -0.033 0.000 0.766 19 A CB 0.297 19.278 19.000 -0.032 0.000 1.003 19 A HN 1.624 nan 8.150 nan 0.000 0.497 20 T N -0.004 114.508 114.554 -0.070 0.000 3.058 20 T HA 0.394 4.744 4.350 -0.001 0.000 0.278 20 T C 0.089 174.690 174.700 -0.164 0.000 0.974 20 T CA 0.060 62.104 62.100 -0.093 0.000 0.893 20 T CB -0.442 68.392 68.868 -0.056 0.000 1.138 20 T HN 0.556 nan 8.240 nan 0.000 0.529 21 L N 1.460 122.585 121.223 -0.164 0.000 2.381 21 L HA 0.882 5.222 4.340 -0.001 0.000 0.268 21 L C -1.556 175.180 176.870 -0.223 0.000 0.997 21 L CA -1.008 53.703 54.840 -0.216 0.000 0.818 21 L CB 1.942 43.927 42.059 -0.124 0.000 1.310 21 L HN 0.227 nan 8.230 nan 0.000 0.416 22 A N 5.412 128.044 122.820 -0.313 0.000 2.422 22 A HA 0.705 5.024 4.320 -0.001 0.000 0.302 22 A C -1.181 176.355 177.584 -0.081 0.000 1.041 22 A CA -0.534 51.389 52.037 -0.190 0.000 0.708 22 A CB 1.304 20.165 19.000 -0.232 0.000 1.257 22 A HN 0.654 nan 8.150 nan 0.000 0.414 23 I N 2.486 123.051 120.570 -0.008 0.000 2.336 23 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 23 I C -0.303 175.855 176.117 0.068 0.000 0.991 23 I CA -0.777 60.540 61.300 0.028 0.000 1.227 23 I CB 1.799 39.807 38.000 0.014 0.000 1.366 23 I HN 0.469 nan 8.210 nan 0.000 0.466 24 V N 5.735 125.708 119.914 0.098 0.000 2.289 24 V HA 0.520 4.640 4.120 -0.001 0.000 0.272 24 V C -2.525 173.618 176.094 0.081 0.000 1.026 24 V CA -1.852 60.519 62.300 0.118 0.000 0.807 24 V CB 0.539 32.472 31.823 0.182 0.000 1.044 24 V HN 0.477 nan 8.190 nan 0.000 0.443 25 P HA 0.338 nan 4.420 nan 0.000 0.278 25 P C 0.861 178.181 177.300 0.033 0.000 1.266 25 P CA 0.133 63.253 63.100 0.034 0.000 0.807 25 P CB 2.053 33.761 31.700 0.013 0.000 1.094 26 G N -0.141 108.669 108.800 0.015 0.000 2.492 26 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.214 26 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.214 26 G C 0.215 175.104 174.900 -0.018 0.000 1.147 26 G CA 0.395 45.496 45.100 0.002 0.000 0.809 26 G HN 0.558 nan 8.290 nan 0.000 0.533 27 D N -0.016 120.373 120.400 -0.019 0.000 2.280 27 D HA 0.352 4.992 4.640 -0.001 0.000 0.243 27 D C -1.415 174.872 176.300 -0.022 0.000 1.129 27 D CA -2.363 51.619 54.000 -0.031 0.000 0.848 27 D CB 1.995 42.775 40.800 -0.034 0.000 1.107 27 D HN -0.096 nan 8.370 nan 0.000 0.471 28 P HA -0.127 nan 4.420 nan 0.000 0.216 28 P C 0.470 177.768 177.300 -0.004 0.000 1.150 28 P CA 0.961 64.062 63.100 0.002 0.000 0.843 28 P CB 0.225 31.923 31.700 -0.004 0.000 0.787 29 D N -1.372 119.015 120.400 -0.023 0.000 2.350 29 D HA -0.130 4.509 4.640 -0.001 0.000 0.216 29 D C 1.869 178.127 176.300 -0.070 0.000 0.968 29 D CA 0.702 54.680 54.000 -0.038 0.000 0.894 29 D CB -0.191 40.589 40.800 -0.035 0.000 0.909 29 D HN 0.250 nan 8.370 nan 0.000 0.520 30 R N 0.656 121.117 120.500 -0.066 0.000 2.280 30 R HA 0.019 4.358 4.340 -0.001 0.000 0.195 30 R C 1.915 178.139 176.300 -0.126 0.000 0.935 30 R CA 0.089 56.139 56.100 -0.084 0.000 1.033 30 R CB 0.275 30.544 30.300 -0.052 0.000 0.964 30 R HN -0.079 nan 8.270 nan 0.000 0.489 31 V N 1.321 121.160 119.914 -0.124 0.000 2.255 31 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 31 V C 2.243 178.067 176.094 -0.449 0.000 1.051 31 V CA 2.361 64.558 62.300 -0.171 0.000 1.018 31 V CB -0.539 31.261 31.823 -0.038 0.000 0.641 31 V HN 0.466 nan 8.190 nan 0.000 0.445 32 E N 0.171 119.958 120.200 -0.690 0.000 2.110 32 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 32 E C 2.250 178.492 176.600 -0.597 0.000 0.988 32 E CA 1.381 57.123 56.400 -1.098 0.000 0.804 32 E CB -0.066 29.085 29.700 -0.915 0.000 0.745 32 E HN 0.600 nan 8.360 nan 0.000 0.458 33 K N 0.177 120.371 120.400 -0.344 0.000 2.063 33 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 33 K C 2.207 178.701 176.600 -0.176 0.000 1.048 33 K CA 1.642 57.802 56.287 -0.211 0.000 0.928 33 K CB -0.173 32.245 32.500 -0.136 0.000 0.713 33 K HN 0.260 nan 8.250 nan 0.000 0.442 34 I N 0.904 121.371 120.570 -0.172 0.000 2.252 34 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 34 I C 2.526 178.577 176.117 -0.111 0.000 1.102 34 I CA 1.020 62.254 61.300 -0.111 0.000 1.385 34 I CB -0.391 37.561 38.000 -0.080 0.000 1.064 34 I HN 0.128 nan 8.210 nan 0.000 0.414 35 A N 0.823 123.538 122.820 -0.175 0.000 1.972 35 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 35 A C 2.505 180.037 177.584 -0.086 0.000 1.169 35 A CA 1.627 53.602 52.037 -0.103 0.000 0.635 35 A CB -0.737 18.193 19.000 -0.117 0.000 0.810 35 A HN 0.427 nan 8.150 nan 0.000 0.446 36 A N -0.858 121.865 122.820 -0.161 0.000 2.070 36 A HA 0.049 4.368 4.320 -0.001 0.000 0.220 36 A C 1.766 179.321 177.584 -0.050 0.000 1.159 36 A CA 1.392 53.369 52.037 -0.101 0.000 0.656 36 A CB -0.396 18.524 19.000 -0.133 0.000 0.800 36 A HN 0.396 nan 8.150 nan 0.000 0.453 37 L N -1.069 120.125 121.223 -0.049 0.000 2.554 37 L HA 0.168 4.507 4.340 -0.001 0.000 0.226 37 L C 1.204 178.065 176.870 -0.015 0.000 1.137 37 L CA 0.763 55.586 54.840 -0.029 0.000 0.863 37 L CB -0.415 41.626 42.059 -0.030 0.000 0.985 37 L HN 0.394 nan 8.230 nan 0.000 0.451 38 M N -1.886 117.710 119.600 -0.007 0.000 2.823 38 M HA 0.299 4.779 4.480 -0.001 0.000 0.282 38 M C -0.519 175.793 176.300 0.021 0.000 1.177 38 M CA -0.866 54.439 55.300 0.007 0.000 0.871 38 M CB 0.884 33.493 32.600 0.014 0.000 1.595 38 M HN -0.207 nan 8.290 nan 0.000 0.524 39 D N 0.878 121.292 120.400 0.024 0.000 2.253 39 D HA 0.204 4.844 4.640 -0.001 0.000 0.249 39 D C -0.469 175.859 176.300 0.046 0.000 1.049 39 D CA -0.150 53.868 54.000 0.030 0.000 0.929 39 D CB 0.883 41.694 40.800 0.020 0.000 1.176 39 D HN 0.453 nan 8.370 nan 0.000 0.437 40 K N -0.351 120.079 120.400 0.049 0.000 3.278 40 K HA -0.139 4.180 4.320 -0.001 0.000 0.270 40 K C -2.279 174.377 176.600 0.093 0.000 0.955 40 K CA 0.120 56.442 56.287 0.058 0.000 0.723 40 K CB -1.399 31.123 32.500 0.037 0.000 1.382 40 K HN 0.381 nan 8.250 nan 0.000 0.461 41 P HA 0.130 nan 4.420 nan 0.000 0.271 41 P C -0.436 177.046 177.300 0.304 0.000 1.220 41 P CA -0.089 63.175 63.100 0.274 0.000 0.768 41 P CB 1.614 33.490 31.700 0.293 0.000 0.848 42 V N 3.435 123.474 119.914 0.208 0.000 2.808 42 V HA 0.343 4.463 4.120 -0.001 0.000 0.308 42 V C -0.450 175.255 176.094 -0.648 0.000 1.099 42 V CA -1.125 61.067 62.300 -0.181 0.000 0.920 42 V CB 2.196 33.947 31.823 -0.120 0.000 1.014 42 V HN 0.511 nan 8.190 nan 0.000 0.425 43 K N 4.875 124.443 120.400 -1.386 0.000 2.322 43 K HA 0.427 4.747 4.320 -0.001 0.000 0.283 43 K C 0.243 176.442 176.600 -0.668 0.000 1.042 43 K CA -0.287 55.009 56.287 -1.652 0.000 0.958 43 K CB 1.133 32.693 32.500 -1.567 0.000 0.984 43 K HN 0.804 nan 8.250 nan 0.000 0.473 44 L N 2.599 123.564 121.223 -0.430 0.000 2.362 44 L HA 0.329 4.669 4.340 -0.001 0.000 0.204 44 L C 0.450 177.250 176.870 -0.117 0.000 1.060 44 L CA 0.088 54.813 54.840 -0.193 0.000 0.827 44 L CB 0.462 42.470 42.059 -0.085 0.000 1.027 44 L HN 0.758 nan 8.230 nan 0.000 0.474 45 A N -1.175 121.589 122.820 -0.093 0.000 2.586 45 A HA 0.614 4.934 4.320 -0.001 0.000 0.291 45 A C -1.203 176.350 177.584 -0.052 0.000 1.062 45 A CA -0.294 51.721 52.037 -0.036 0.000 0.666 45 A CB 1.607 20.687 19.000 0.133 0.000 1.281 45 A HN -0.174 nan 8.150 nan 0.000 0.421 46 S N 0.099 115.652 115.700 -0.244 0.000 2.680 46 S HA 0.656 5.126 4.470 -0.001 0.000 0.262 46 S C -1.776 172.536 174.600 -0.480 0.000 1.138 46 S CA -0.276 57.808 58.200 -0.194 0.000 1.072 46 S CB 0.161 63.286 63.200 -0.125 0.000 1.097 46 S HN 0.855 nan 8.310 nan 0.000 0.468 47 H N 2.499 121.654 119.070 0.142 0.000 2.856 47 H HA 0.650 5.205 4.556 -0.001 0.000 0.355 47 H C 0.331 175.788 175.328 0.215 0.000 1.079 47 H CA -0.658 55.480 56.048 0.150 0.000 1.240 47 H CB 1.295 31.141 29.762 0.140 0.000 1.701 47 H HN 0.726 nan 8.280 nan 0.000 0.527 48 R N 0.630 121.267 120.500 0.228 0.000 3.815 48 R HA -0.211 4.129 4.340 -0.001 0.000 0.470 48 R C 0.854 177.139 176.300 -0.024 0.000 0.241 48 R CA 1.615 57.790 56.100 0.124 0.000 1.481 48 R CB -0.634 29.805 30.300 0.232 0.000 0.988 48 R HN 0.867 nan 8.270 nan 0.000 0.570 49 E N 1.946 121.975 120.200 -0.285 0.000 2.476 49 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 49 E C -0.168 176.183 176.600 -0.415 0.000 1.064 49 E CA 0.687 56.861 56.400 -0.377 0.000 0.866 49 E CB 0.036 29.457 29.700 -0.465 0.000 0.952 49 E HN 0.335 nan 8.360 nan 0.000 0.492 50 F N 1.608 121.614 119.950 0.093 0.000 2.313 50 F HA 0.304 4.831 4.527 -0.001 0.000 0.369 50 F C 0.228 176.094 175.800 0.111 0.000 1.109 50 F CA -0.605 57.459 58.000 0.107 0.000 1.132 50 F CB 1.446 40.527 39.000 0.135 0.000 1.291 50 F HN -0.322 nan 8.300 nan 0.000 0.496 51 T N 1.973 116.672 114.554 0.242 0.000 2.771 51 T HA 0.481 4.830 4.350 -0.001 0.000 0.281 51 T C -0.066 174.794 174.700 0.268 0.000 0.982 51 T CA -0.540 61.691 62.100 0.220 0.000 0.978 51 T CB 1.307 70.293 68.868 0.197 0.000 0.930 51 T HN 0.392 nan 8.240 nan 0.000 0.447 52 T N 3.073 117.775 114.554 0.247 0.000 2.863 52 T HA 0.588 4.938 4.350 -0.001 0.000 0.285 52 T C -1.222 173.624 174.700 0.245 0.000 1.009 52 T CA -0.621 61.623 62.100 0.240 0.000 0.989 52 T CB 0.986 69.945 68.868 0.152 0.000 1.004 52 T HN 0.492 nan 8.240 nan 0.000 0.455 53 W N 1.282 122.601 121.300 0.032 0.000 2.950 53 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 53 W C -0.091 176.436 176.519 0.012 0.000 1.139 53 W CA -0.978 56.378 57.345 0.019 0.000 1.188 53 W CB 1.607 31.075 29.460 0.014 0.000 1.426 53 W HN 0.431 nan 8.180 nan 0.000 0.531 54 R N 1.546 122.174 120.500 0.213 0.000 2.740 54 R HA 0.924 5.264 4.340 -0.001 0.000 0.282 54 R C -0.980 175.411 176.300 0.152 0.000 0.969 54 R CA -0.536 55.640 56.100 0.127 0.000 0.918 54 R CB 1.799 32.127 30.300 0.047 0.000 1.175 54 R HN 0.622 nan 8.270 nan 0.000 0.464 55 A N 2.267 125.149 122.820 0.102 0.000 2.581 55 A HA 0.437 4.757 4.320 -0.001 0.000 0.290 55 A C -1.678 175.934 177.584 0.047 0.000 1.119 55 A CA -0.787 51.303 52.037 0.089 0.000 0.670 55 A CB 1.716 20.775 19.000 0.098 0.000 1.280 55 A HN 0.719 nan 8.150 nan 0.000 0.425 56 E N -0.404 119.818 120.200 0.037 0.000 2.183 56 E HA 0.552 4.902 4.350 -0.001 0.000 0.271 56 E C -1.837 174.771 176.600 0.013 0.000 0.919 56 E CA -0.708 55.704 56.400 0.020 0.000 0.781 56 E CB 2.307 32.017 29.700 0.017 0.000 1.140 56 E HN 0.400 nan 8.360 nan 0.000 0.402 57 L N 3.636 124.862 121.223 0.005 0.000 2.406 57 L HA 0.290 4.629 4.340 -0.001 0.000 0.270 57 L C -1.182 175.686 176.870 -0.004 0.000 0.982 57 L CA -0.140 54.700 54.840 -0.001 0.000 0.843 57 L CB 1.030 43.085 42.059 -0.005 0.000 1.225 57 L HN 0.465 nan 8.230 nan 0.000 0.412 58 D N 4.290 124.688 120.400 -0.004 0.000 2.772 58 D HA -0.179 4.461 4.640 -0.001 0.000 0.233 58 D C 1.134 177.432 176.300 -0.003 0.000 1.143 58 D CA 1.716 55.713 54.000 -0.005 0.000 0.700 58 D CB -1.151 39.645 40.800 -0.007 0.000 1.076 58 D HN 1.224 nan 8.370 nan 0.000 0.430 59 G N -1.224 107.575 108.800 -0.001 0.000 2.148 59 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.254 59 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.254 59 G C 0.150 175.049 174.900 -0.001 0.000 0.981 59 G CA 0.578 45.678 45.100 -0.000 0.000 0.670 59 G HN 0.334 nan 8.290 nan 0.000 0.528 60 K N 0.988 121.386 120.400 -0.003 0.000 2.323 60 K HA 0.456 4.776 4.320 -0.001 0.000 0.259 60 K C -2.537 174.061 176.600 -0.004 0.000 0.947 60 K CA -2.135 54.148 56.287 -0.006 0.000 0.819 60 K CB 2.671 35.165 32.500 -0.010 0.000 1.109 60 K HN 0.113 nan 8.250 nan 0.000 0.429 61 P HA 0.117 nan 4.420 nan 0.000 0.271 61 P C -0.451 176.846 177.300 -0.007 0.000 1.220 61 P CA -0.269 62.831 63.100 0.000 0.000 0.768 61 P CB 0.836 32.535 31.700 -0.001 0.000 0.848 62 V N 4.889 124.805 119.914 0.003 0.000 2.789 62 V HA 0.376 4.496 4.120 -0.001 0.000 0.311 62 V C 0.322 176.424 176.094 0.014 0.000 1.073 62 V CA -0.843 61.453 62.300 -0.006 0.000 0.921 62 V CB 2.401 34.221 31.823 -0.006 0.000 1.009 62 V HN 0.413 nan 8.190 nan 0.000 0.426 63 I N 3.576 124.145 120.570 -0.003 0.000 2.498 63 I HA 0.577 4.747 4.170 -0.001 0.000 0.301 63 I C -0.361 175.782 176.117 0.044 0.000 0.984 63 I CA -0.560 60.757 61.300 0.029 0.000 1.204 63 I CB 1.965 39.968 38.000 0.005 0.000 1.362 63 I HN 0.267 nan 8.210 nan 0.000 0.471 64 V N 4.643 124.616 119.914 0.099 0.000 2.525 64 V HA 0.405 4.525 4.120 -0.001 0.000 0.299 64 V C -0.678 175.504 176.094 0.147 0.000 1.034 64 V CA -0.501 61.859 62.300 0.100 0.000 0.863 64 V CB 2.179 34.054 31.823 0.087 0.000 0.999 64 V HN 0.911 nan 8.190 nan 0.000 0.423 65 C N 4.989 124.373 119.300 0.139 0.000 2.551 65 C HA 0.715 5.175 4.460 -0.001 0.000 0.332 65 C C 0.444 175.540 174.990 0.177 0.000 1.139 65 C CA -0.363 58.764 59.018 0.181 0.000 1.328 65 C CB 1.158 29.013 27.740 0.191 0.000 1.903 65 C HN 1.048 nan 8.230 nan 0.000 0.459 66 S N 3.388 119.194 115.700 0.176 0.000 2.565 66 S HA 0.355 4.824 4.470 -0.001 0.000 0.276 66 S C 0.946 175.649 174.600 0.171 0.000 1.326 66 S CA 0.417 58.691 58.200 0.124 0.000 1.045 66 S CB 1.328 64.568 63.200 0.066 0.000 0.918 66 S HN 1.080 nan 8.310 nan 0.000 0.505 67 T N -0.705 113.912 114.554 0.105 0.000 3.037 67 T HA 0.514 4.864 4.350 -0.001 0.000 0.252 67 T C 1.174 175.844 174.700 -0.050 0.000 1.073 67 T CA 0.292 62.465 62.100 0.123 0.000 1.091 67 T CB -0.900 68.028 68.868 0.099 0.000 0.935 67 T HN 1.975 nan 8.240 nan 0.000 0.488 68 G N 1.322 110.059 108.800 -0.104 0.000 2.795 68 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.664 68 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.664 68 G C -0.646 174.206 174.900 -0.080 0.000 1.381 68 G CA -0.581 44.424 45.100 -0.158 0.000 0.853 68 G HN 0.620 nan 8.290 nan 0.000 0.545 69 I N 1.941 122.466 120.570 -0.075 0.000 2.441 69 I HA 0.516 4.685 4.170 -0.001 0.000 0.287 69 I C 1.135 177.235 176.117 -0.028 0.000 1.049 69 I CA 1.133 62.408 61.300 -0.041 0.000 1.381 69 I CB 0.780 38.754 38.000 -0.043 0.000 1.409 69 I HN 2.030 nan 8.210 nan 0.000 0.523 70 G N 3.825 112.618 108.800 -0.011 0.000 2.675 70 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.686 70 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.686 70 G C 0.535 175.432 174.900 -0.005 0.000 1.215 70 G CA -0.482 44.614 45.100 -0.007 0.000 0.777 70 G HN 0.959 nan 8.290 nan 0.000 0.638 71 G N 0.778 109.573 108.800 -0.008 0.000 2.442 71 G HA2 0.051 4.011 3.960 -0.001 0.000 0.219 71 G HA3 0.051 4.011 3.960 -0.001 0.000 0.219 71 G C 0.125 175.023 174.900 -0.003 0.000 1.141 71 G CA 2.073 47.166 45.100 -0.012 0.000 0.763 71 G HN 0.681 nan 8.290 nan 0.000 0.554 72 P HA -0.134 nan 4.420 nan 0.000 0.213 72 P C 2.476 179.803 177.300 0.045 0.000 1.170 72 P CA 2.443 65.545 63.100 0.004 0.000 0.898 72 P CB -0.252 31.447 31.700 -0.003 0.000 0.787 73 S N -1.996 113.737 115.700 0.056 0.000 2.402 73 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 73 S C 1.934 176.660 174.600 0.211 0.000 1.021 73 S CA 1.798 60.083 58.200 0.142 0.000 0.974 73 S CB -1.956 61.234 63.200 -0.016 0.000 0.800 73 S HN 0.100 nan 8.310 nan 0.000 0.484 74 T N 2.984 117.596 114.554 0.097 0.000 2.746 74 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 74 T C 2.336 177.051 174.700 0.025 0.000 1.039 74 T CA 1.732 63.874 62.100 0.070 0.000 1.142 74 T CB -0.652 68.220 68.868 0.006 0.000 0.866 74 T HN 0.794 nan 8.240 nan 0.000 0.444 75 S N 1.192 116.901 115.700 0.015 0.000 2.402 75 S HA 0.014 4.484 4.470 -0.001 0.000 0.229 75 S C 2.068 176.681 174.600 0.022 0.000 1.021 75 S CA 0.610 58.812 58.200 0.004 0.000 0.974 75 S CB -0.678 62.606 63.200 0.140 0.000 0.800 75 S HN 0.470 nan 8.310 nan 0.000 0.484 76 I N 2.168 122.750 120.570 0.020 0.000 2.163 76 I HA -0.119 4.051 4.170 -0.001 0.000 0.240 76 I C 3.119 179.164 176.117 -0.120 0.000 1.081 76 I CA 1.139 62.390 61.300 -0.081 0.000 1.353 76 I CB -0.724 37.145 38.000 -0.219 0.000 1.054 76 I HN 0.417 nan 8.210 nan 0.000 0.407 77 A N 0.456 123.243 122.820 -0.055 0.000 1.883 77 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 77 A C 2.404 180.011 177.584 0.037 0.000 1.186 77 A CA 1.928 53.946 52.037 -0.031 0.000 0.624 77 A CB -1.018 18.122 19.000 0.233 0.000 0.822 77 A HN 0.254 nan 8.150 nan 0.000 0.444 78 V N 0.165 120.070 119.914 -0.014 0.000 2.295 78 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 78 V C 2.638 178.682 176.094 -0.083 0.000 1.049 78 V CA 2.429 64.637 62.300 -0.153 0.000 1.024 78 V CB -0.769 30.772 31.823 -0.470 0.000 0.648 78 V HN 0.751 nan 8.190 nan 0.000 0.447 79 E N 1.018 121.184 120.200 -0.056 0.000 2.058 79 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 79 E C 2.087 178.719 176.600 0.053 0.000 0.997 79 E CA 2.007 58.414 56.400 0.012 0.000 0.801 79 E CB -0.350 29.384 29.700 0.057 0.000 0.746 79 E HN 0.662 nan 8.360 nan 0.000 0.450 80 E N -0.314 119.910 120.200 0.039 0.000 2.150 80 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 80 E C 2.195 178.840 176.600 0.074 0.000 0.985 80 E CA 0.842 57.271 56.400 0.047 0.000 0.814 80 E CB -0.081 29.624 29.700 0.008 0.000 0.752 80 E HN 0.306 nan 8.360 nan 0.000 0.466 81 L N 0.271 121.569 121.223 0.125 0.000 2.109 81 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 81 L C 2.521 179.508 176.870 0.195 0.000 1.086 81 L CA 0.798 55.741 54.840 0.172 0.000 0.760 81 L CB -0.339 41.900 42.059 0.300 0.000 0.910 81 L HN 0.145 nan 8.230 nan 0.000 0.437 82 A N -0.503 122.476 122.820 0.265 0.000 1.902 82 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 82 A C 2.176 179.833 177.584 0.122 0.000 1.181 82 A CA 1.425 53.602 52.037 0.234 0.000 0.623 82 A CB -0.456 18.658 19.000 0.191 0.000 0.818 82 A HN 0.445 nan 8.150 nan 0.000 0.443 83 Q N -1.230 118.627 119.800 0.094 0.000 2.234 83 Q HA -0.100 4.240 4.340 -0.001 0.000 0.206 83 Q C 0.926 176.957 176.000 0.053 0.000 0.980 83 Q CA 0.886 56.728 55.803 0.065 0.000 0.869 83 Q CB -0.133 28.640 28.738 0.057 0.000 0.912 83 Q HN 0.479 nan 8.270 nan 0.000 0.436 84 L N -1.554 119.702 121.223 0.056 0.000 2.592 84 L HA 0.194 4.534 4.340 -0.001 0.000 0.227 84 L C 1.258 178.144 176.870 0.026 0.000 1.127 84 L CA 1.182 56.044 54.840 0.036 0.000 0.884 84 L CB 0.357 42.436 42.059 0.032 0.000 1.065 84 L HN 0.299 nan 8.230 nan 0.000 0.457 85 G N -1.305 107.517 108.800 0.036 0.000 2.218 85 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 85 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 85 G C 0.413 175.312 174.900 -0.002 0.000 0.994 85 G CA -0.396 44.715 45.100 0.019 0.000 0.637 85 G HN 0.073 nan 8.290 nan 0.000 0.505 86 I N 1.423 121.980 120.570 -0.020 0.000 2.618 86 I HA 0.252 4.421 4.170 -0.001 0.000 0.284 86 I C 1.383 177.455 176.117 -0.076 0.000 1.146 86 I CA 0.443 61.644 61.300 -0.165 0.000 1.425 86 I CB 0.915 38.682 38.000 -0.388 0.000 1.383 86 I HN 0.131 nan 8.210 nan 0.000 0.562 87 R N 3.067 123.496 120.500 -0.119 0.000 2.469 87 R HA 0.194 4.534 4.340 -0.001 0.000 0.250 87 R C -0.155 176.183 176.300 0.062 0.000 0.909 87 R CA 0.237 56.366 56.100 0.049 0.000 1.050 87 R CB 0.567 30.887 30.300 0.033 0.000 1.256 87 R HN 0.541 nan 8.270 nan 0.000 0.550 88 T N 1.182 115.629 114.554 -0.177 0.000 2.848 88 T HA 0.610 4.960 4.350 -0.001 0.000 0.285 88 T C -1.050 173.453 174.700 -0.328 0.000 0.995 88 T CA -0.284 61.768 62.100 -0.080 0.000 0.970 88 T CB 1.379 70.207 68.868 -0.066 0.000 0.976 88 T HN -0.182 nan 8.240 nan 0.000 0.441 89 F N 2.277 122.228 119.950 0.001 0.000 2.518 89 F HA 0.596 5.123 4.527 -0.001 0.000 0.323 89 F C -0.432 175.368 175.800 -0.000 0.000 1.129 89 F CA -1.159 56.841 58.000 0.001 0.000 0.920 89 F CB 1.446 40.443 39.000 -0.005 0.000 1.160 89 F HN 0.218 nan 8.300 nan 0.000 0.440 90 L N 3.971 125.276 121.223 0.136 0.000 2.343 90 L HA 0.550 4.890 4.340 -0.001 0.000 0.278 90 L C -0.205 176.715 176.870 0.083 0.000 0.996 90 L CA -0.701 54.189 54.840 0.083 0.000 0.831 90 L CB 1.948 44.027 42.059 0.033 0.000 1.232 90 L HN 0.609 nan 8.230 nan 0.000 0.413 91 R N 4.553 125.098 120.500 0.074 0.000 2.297 91 R HA 0.674 5.013 4.340 -0.001 0.000 0.308 91 R C -1.069 175.254 176.300 0.038 0.000 1.029 91 R CA -0.412 55.724 56.100 0.060 0.000 0.929 91 R CB 0.901 31.232 30.300 0.050 0.000 1.046 91 R HN 0.596 nan 8.270 nan 0.000 0.461 92 I N 3.721 124.310 120.570 0.033 0.000 2.389 92 I HA 0.537 4.707 4.170 -0.001 0.000 0.288 92 I C 0.367 176.496 176.117 0.020 0.000 0.999 92 I CA -0.789 60.524 61.300 0.022 0.000 1.129 92 I CB 1.985 39.994 38.000 0.015 0.000 1.288 92 I HN 0.784 nan 8.210 nan 0.000 0.444 93 G N 3.376 112.188 108.800 0.020 0.000 3.086 93 G HA2 0.785 4.744 3.960 -0.001 0.000 0.282 93 G HA3 0.785 4.744 3.960 -0.001 0.000 0.282 93 G C -0.926 173.986 174.900 0.020 0.000 1.343 93 G CA -0.546 44.565 45.100 0.019 0.000 0.895 93 G HN 0.551 nan 8.290 nan 0.000 0.557 94 T N -2.824 111.745 114.554 0.024 0.000 2.912 94 T HA 0.741 5.091 4.350 -0.001 0.000 0.288 94 T C -0.444 174.281 174.700 0.041 0.000 1.030 94 T CA -0.639 61.479 62.100 0.029 0.000 1.020 94 T CB 2.046 70.930 68.868 0.028 0.000 1.056 94 T HN 0.874 nan 8.240 nan 0.000 0.480 95 T N -0.272 114.306 114.554 0.041 0.000 2.821 95 T HA 0.671 5.021 4.350 -0.001 0.000 0.306 95 T C -0.782 173.941 174.700 0.038 0.000 1.313 95 T CA -0.429 61.697 62.100 0.044 0.000 1.012 95 T CB 1.414 70.301 68.868 0.031 0.000 1.298 95 T HN 1.173 nan 8.240 nan 0.000 0.502 96 G N 1.379 110.204 108.800 0.042 0.000 2.422 96 G HA2 0.662 4.622 3.960 -0.001 0.000 0.317 96 G HA3 0.662 4.622 3.960 -0.001 0.000 0.317 96 G C -0.085 174.823 174.900 0.013 0.000 1.210 96 G CA -0.185 44.935 45.100 0.033 0.000 0.930 96 G HN 0.962 nan 8.290 nan 0.000 0.468 97 A N 2.206 125.013 122.820 -0.022 0.000 2.371 97 A HA 0.591 4.910 4.320 -0.001 0.000 0.257 97 A C 1.003 178.541 177.584 -0.077 0.000 1.089 97 A CA -0.469 51.522 52.037 -0.076 0.000 0.794 97 A CB 0.275 19.212 19.000 -0.106 0.000 1.029 97 A HN 1.299 nan 8.150 nan 0.000 0.488 98 I N -2.309 118.186 120.570 -0.124 0.000 4.102 98 I HA 0.280 4.450 4.170 -0.001 0.000 0.325 98 I C -0.326 175.729 176.117 -0.103 0.000 1.471 98 I CA -0.326 60.915 61.300 -0.097 0.000 1.133 98 I CB 0.193 38.107 38.000 -0.144 0.000 1.184 98 I HN 0.328 nan 8.210 nan 0.000 0.451 99 Q N 1.619 121.315 119.800 -0.174 0.000 2.309 99 Q HA 0.431 4.771 4.340 -0.001 0.000 0.264 99 Q C -2.087 173.769 176.000 -0.240 0.000 1.008 99 Q CA -1.809 53.869 55.803 -0.209 0.000 0.853 99 Q CB 2.316 30.837 28.738 -0.360 0.000 1.314 99 Q HN -0.066 nan 8.270 nan 0.000 0.448 100 P HA -0.167 nan 4.420 nan 0.000 0.216 100 P C 0.784 178.040 177.300 -0.072 0.000 1.153 100 P CA 1.578 64.642 63.100 -0.061 0.000 0.848 100 P CB 0.080 31.789 31.700 0.014 0.000 0.787 101 H N -2.243 116.794 119.070 -0.055 0.000 2.559 101 H HA 0.142 4.698 4.556 -0.001 0.000 0.273 101 H C 0.492 175.772 175.328 -0.081 0.000 1.000 101 H CA 0.030 56.049 56.048 -0.048 0.000 1.195 101 H CB -1.084 28.652 29.762 -0.042 0.000 1.368 101 H HN 0.091 nan 8.280 nan 0.000 0.592 102 I N 1.784 122.030 120.570 -0.540 0.000 2.353 102 I HA 0.191 4.361 4.170 -0.001 0.000 0.293 102 I C -0.427 175.616 176.117 -0.124 0.000 0.992 102 I CA -0.446 60.618 61.300 -0.393 0.000 1.268 102 I CB 1.347 39.014 38.000 -0.555 0.000 1.387 102 I HN 0.325 nan 8.210 nan 0.000 0.478 103 N N 3.950 122.655 118.700 0.008 0.000 2.384 103 N HA 0.424 5.164 4.740 -0.001 0.000 0.301 103 N C -0.876 174.647 175.510 0.022 0.000 1.133 103 N CA -0.831 52.229 53.050 0.016 0.000 0.853 103 N CB 2.096 40.609 38.487 0.043 0.000 1.241 103 N HN 0.190 nan 8.380 nan 0.000 0.502 104 V N 1.185 121.104 119.914 0.009 0.000 2.694 104 V HA 0.190 4.310 4.120 -0.001 0.000 0.306 104 V C 1.430 177.532 176.094 0.013 0.000 1.054 104 V CA 1.613 63.918 62.300 0.009 0.000 1.161 104 V CB 0.230 32.055 31.823 0.004 0.000 0.916 104 V HN 1.095 nan 8.190 nan 0.000 0.490 105 G N 3.659 112.465 108.800 0.011 0.000 2.254 105 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.225 105 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.225 105 G C -0.027 174.892 174.900 0.033 0.000 1.003 105 G CA 0.047 45.148 45.100 0.003 0.000 0.622 105 G HN 0.680 nan 8.290 nan 0.000 0.507 106 D N -0.008 120.426 120.400 0.057 0.000 2.368 106 D HA 0.457 5.096 4.640 -0.001 0.000 0.240 106 D C 0.398 176.746 176.300 0.080 0.000 1.169 106 D CA 0.351 54.404 54.000 0.087 0.000 0.906 106 D CB 1.922 42.827 40.800 0.174 0.000 1.187 106 D HN 0.569 nan 8.370 nan 0.000 0.435 107 V N 2.238 122.194 119.914 0.070 0.000 2.459 107 V HA 0.465 4.585 4.120 -0.001 0.000 0.295 107 V C -1.031 175.105 176.094 0.070 0.000 1.029 107 V CA -0.588 61.746 62.300 0.058 0.000 0.874 107 V CB 0.899 32.745 31.823 0.039 0.000 0.985 107 V HN 0.340 nan 8.190 nan 0.000 0.438 108 L N 6.869 128.132 121.223 0.067 0.000 2.341 108 L HA 0.646 4.985 4.340 -0.001 0.000 0.278 108 L C -0.736 176.162 176.870 0.046 0.000 1.005 108 L CA -0.898 53.987 54.840 0.075 0.000 0.818 108 L CB 1.976 44.073 42.059 0.063 0.000 1.259 108 L HN 0.362 nan 8.230 nan 0.000 0.418 109 V N 1.649 121.590 119.914 0.045 0.000 2.370 109 V HA 0.311 4.431 4.120 -0.001 0.000 0.283 109 V C 0.205 176.316 176.094 0.029 0.000 1.023 109 V CA -0.405 61.912 62.300 0.027 0.000 0.857 109 V CB 1.824 33.656 31.823 0.016 0.000 0.985 109 V HN 0.751 nan 8.190 nan 0.000 0.443 110 T N 3.363 117.930 114.554 0.020 0.000 2.743 110 T HA 0.212 4.562 4.350 -0.001 0.000 0.293 110 T C 1.295 176.008 174.700 0.022 0.000 0.945 110 T CA 0.156 62.266 62.100 0.016 0.000 1.030 110 T CB 1.215 70.087 68.868 0.007 0.000 0.912 110 T HN 0.952 nan 8.240 nan 0.000 0.483 111 T N 0.537 115.107 114.554 0.025 0.000 2.976 111 T HA 0.501 4.850 4.350 -0.001 0.000 0.257 111 T C 0.723 175.441 174.700 0.030 0.000 1.051 111 T CA 0.250 62.373 62.100 0.038 0.000 1.141 111 T CB 0.187 69.081 68.868 0.044 0.000 0.881 111 T HN 0.766 nan 8.240 nan 0.000 0.461 112 A N -0.013 122.815 122.820 0.013 0.000 2.601 112 A HA 0.695 5.014 4.320 -0.001 0.000 0.291 112 A C -1.097 176.476 177.584 -0.017 0.000 1.075 112 A CA -0.846 51.193 52.037 0.005 0.000 0.671 112 A CB 1.282 20.282 19.000 -0.000 0.000 1.277 112 A HN 0.219 nan 8.150 nan 0.000 0.417 113 S N -0.519 115.169 115.700 -0.020 0.000 2.542 113 S HA 0.619 5.088 4.470 -0.001 0.000 0.293 113 S C -0.572 173.984 174.600 -0.074 0.000 1.089 113 S CA -0.565 57.604 58.200 -0.052 0.000 0.961 113 S CB 1.762 64.940 63.200 -0.036 0.000 1.062 113 S HN 0.912 nan 8.310 nan 0.000 0.483 114 V N 2.932 122.752 119.914 -0.157 0.000 2.470 114 V HA 0.228 4.347 4.120 -0.001 0.000 0.276 114 V C 0.483 176.504 176.094 -0.122 0.000 1.040 114 V CA -0.183 61.986 62.300 -0.218 0.000 1.008 114 V CB 0.101 31.594 31.823 -0.550 0.000 0.990 114 V HN 0.691 nan 8.190 nan 0.000 0.477 115 R N 5.474 125.954 120.500 -0.033 0.000 2.612 115 R HA 0.308 4.647 4.340 -0.001 0.000 0.273 115 R C 0.052 176.401 176.300 0.082 0.000 1.376 115 R CA -0.092 56.027 56.100 0.032 0.000 1.171 115 R CB 0.056 30.396 30.300 0.067 0.000 1.151 115 R HN 0.666 nan 8.270 nan 0.000 0.560 116 L N 2.451 123.730 121.223 0.092 0.000 2.848 116 L HA 0.146 4.486 4.340 -0.001 0.000 0.240 116 L C 0.196 177.160 176.870 0.156 0.000 1.232 116 L CA -0.249 54.715 54.840 0.207 0.000 1.031 116 L CB -0.562 41.658 42.059 0.268 0.000 1.338 116 L HN 0.548 nan 8.230 nan 0.000 0.509 117 D N -1.351 119.111 120.400 0.104 0.000 2.467 117 D HA 0.311 4.951 4.640 -0.001 0.000 0.245 117 D C 0.718 177.060 176.300 0.071 0.000 1.038 117 D CA -0.400 53.641 54.000 0.068 0.000 1.038 117 D CB 2.038 42.859 40.800 0.035 0.000 1.278 117 D HN -0.069 nan 8.370 nan 0.000 0.564 118 G N -1.188 107.631 108.800 0.032 0.000 2.743 118 G HA2 0.242 4.202 3.960 -0.001 0.000 0.206 118 G HA3 0.242 4.202 3.960 -0.001 0.000 0.206 118 G C 1.256 176.112 174.900 -0.074 0.000 1.115 118 G CA 0.583 45.699 45.100 0.026 0.000 0.782 118 G HN 0.609 nan 8.290 nan 0.000 0.524 119 A N 1.799 124.538 122.820 -0.136 0.000 1.930 119 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 119 A C 2.685 180.330 177.584 0.102 0.000 1.175 119 A CA 2.379 54.297 52.037 -0.198 0.000 0.627 119 A CB -0.710 18.250 19.000 -0.068 0.000 0.815 119 A HN 0.717 nan 8.150 nan 0.000 0.443 120 S N 0.295 116.070 115.700 0.125 0.000 2.400 120 S HA -0.127 4.343 4.470 -0.001 0.000 0.232 120 S C 1.723 176.467 174.600 0.241 0.000 1.025 120 S CA 1.513 59.828 58.200 0.190 0.000 0.993 120 S CB -0.776 62.485 63.200 0.101 0.000 0.808 120 S HN 0.455 nan 8.310 nan 0.000 0.478 121 L N 0.698 122.043 121.223 0.203 0.000 2.362 121 L HA 0.002 4.342 4.340 -0.001 0.000 0.219 121 L C 2.179 179.177 176.870 0.214 0.000 1.134 121 L CA 1.061 56.020 54.840 0.199 0.000 0.807 121 L CB -0.675 41.503 42.059 0.197 0.000 0.927 121 L HN 0.515 nan 8.230 nan 0.000 0.447 122 H N -1.929 117.119 119.070 -0.037 0.000 2.539 122 H HA 0.046 4.602 4.556 -0.001 0.000 0.267 122 H C 1.142 176.126 175.328 -0.573 0.000 0.982 122 H CA 0.289 56.166 56.048 -0.285 0.000 1.146 122 H CB 0.457 30.001 29.762 -0.363 0.000 1.382 122 H HN 0.330 nan 8.280 nan 0.000 0.577 123 F N -0.252 119.716 119.950 0.030 0.000 2.699 123 F HA 0.432 4.959 4.527 -0.001 0.000 0.295 123 F C 0.791 176.502 175.800 -0.148 0.000 1.052 123 F CA -0.036 57.922 58.000 -0.070 0.000 1.239 123 F CB 1.048 39.985 39.000 -0.106 0.000 1.018 123 F HN -0.041 nan 8.300 nan 0.000 0.627 124 A N 0.598 123.439 122.820 0.034 0.000 2.566 124 A HA 0.608 4.927 4.320 -0.001 0.000 0.297 124 A C -2.781 174.828 177.584 0.042 0.000 1.059 124 A CA -1.413 50.580 52.037 -0.074 0.000 0.691 124 A CB 0.639 19.399 19.000 -0.400 0.000 1.282 124 A HN -0.160 nan 8.150 nan 0.000 0.401 125 P HA 0.048 nan 4.420 nan 0.000 0.269 125 P C 0.884 178.266 177.300 0.137 0.000 1.217 125 P CA -0.241 62.914 63.100 0.091 0.000 0.783 125 P CB 0.646 32.395 31.700 0.082 0.000 0.898 126 L N 1.772 123.064 121.223 0.115 0.000 2.129 126 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 126 L C 2.303 179.253 176.870 0.133 0.000 1.087 126 L CA 1.955 56.868 54.840 0.122 0.000 0.757 126 L CB -1.334 40.784 42.059 0.097 0.000 0.896 126 L HN 0.482 nan 8.230 nan 0.000 0.434 127 E N -1.101 119.174 120.200 0.125 0.000 2.333 127 E HA -0.247 4.102 4.350 -0.001 0.000 0.198 127 E C 0.742 177.414 176.600 0.120 0.000 1.007 127 E CA 0.124 56.586 56.400 0.103 0.000 0.845 127 E CB -0.779 28.969 29.700 0.080 0.000 0.766 127 E HN 0.410 nan 8.360 nan 0.000 0.507 128 F N 4.254 124.226 119.950 0.036 0.000 2.443 128 F HA 0.243 4.770 4.527 -0.001 0.000 0.353 128 F C -2.034 173.784 175.800 0.030 0.000 1.101 128 F CA -2.784 55.236 58.000 0.034 0.000 1.226 128 F CB 0.725 39.751 39.000 0.043 0.000 1.140 128 F HN -0.171 nan 8.300 nan 0.000 0.557 129 P HA 0.168 nan 4.420 nan 0.000 0.280 129 P C -1.306 176.073 177.300 0.132 0.000 1.244 129 P CA -0.414 62.642 63.100 -0.073 0.000 0.784 129 P CB 1.300 32.878 31.700 -0.205 0.000 0.913 130 A N 3.983 126.877 122.820 0.124 0.000 3.091 130 A HA 0.275 4.594 4.320 -0.001 0.000 0.264 130 A C 0.259 177.885 177.584 0.070 0.000 1.673 130 A CA -0.416 51.695 52.037 0.124 0.000 1.362 130 A CB -0.857 18.186 19.000 0.071 0.000 1.137 130 A HN 0.467 nan 8.150 nan 0.000 0.617 131 V N 1.549 121.510 119.914 0.078 0.000 2.539 131 V HA 0.693 4.813 4.120 -0.001 0.000 0.292 131 V C 0.650 176.785 176.094 0.068 0.000 1.045 131 V CA -0.149 62.180 62.300 0.049 0.000 0.945 131 V CB 1.386 33.218 31.823 0.014 0.000 0.993 131 V HN 0.871 nan 8.190 nan 0.000 0.464 132 A N 4.172 127.028 122.820 0.060 0.000 2.304 132 A HA 0.431 4.751 4.320 -0.001 0.000 0.271 132 A C -0.021 177.617 177.584 0.090 0.000 1.091 132 A CA -0.316 51.760 52.037 0.064 0.000 0.812 132 A CB 0.279 19.308 19.000 0.050 0.000 1.056 132 A HN 1.022 nan 8.150 nan 0.000 0.489 133 D N 0.119 120.572 120.400 0.088 0.000 2.425 133 D HA 0.089 4.729 4.640 -0.001 0.000 0.247 133 D C 0.694 177.072 176.300 0.130 0.000 1.147 133 D CA 0.037 54.104 54.000 0.112 0.000 0.879 133 D CB 0.128 40.983 40.800 0.091 0.000 1.179 133 D HN 0.408 nan 8.370 nan 0.000 0.456 134 F N 2.844 122.807 119.950 0.021 0.000 2.126 134 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 134 F C 1.826 177.635 175.800 0.015 0.000 1.096 134 F CA 1.408 59.417 58.000 0.015 0.000 1.255 134 F CB 0.192 39.199 39.000 0.011 0.000 0.997 134 F HN 0.536 nan 8.300 nan 0.000 0.479 135 E N -0.540 119.614 120.200 -0.077 0.000 2.072 135 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 135 E C 2.306 178.812 176.600 -0.156 0.000 0.985 135 E CA 1.475 57.776 56.400 -0.165 0.000 0.801 135 E CB -0.453 29.234 29.700 -0.021 0.000 0.750 135 E HN 0.461 nan 8.360 nan 0.000 0.452 136 C N 0.543 119.798 119.300 -0.074 0.000 2.446 136 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 136 C C 2.879 177.821 174.990 -0.080 0.000 1.275 136 C CA 0.961 59.949 59.018 -0.051 0.000 1.727 136 C CB -0.930 26.812 27.740 0.002 0.000 2.010 136 C HN 0.494 nan 8.230 nan 0.000 0.486 137 T N 0.821 115.316 114.554 -0.097 0.000 2.708 137 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 137 T C 1.834 176.436 174.700 -0.164 0.000 1.037 137 T CA 2.243 64.285 62.100 -0.096 0.000 1.146 137 T CB -0.575 68.257 68.868 -0.059 0.000 0.865 137 T HN 0.585 nan 8.240 nan 0.000 0.435 138 T N 2.055 116.420 114.554 -0.316 0.000 2.684 138 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 138 T C 2.389 176.981 174.700 -0.179 0.000 1.036 138 T CA 1.323 63.229 62.100 -0.323 0.000 1.148 138 T CB -0.659 67.895 68.868 -0.523 0.000 0.863 138 T HN 0.443 nan 8.240 nan 0.000 0.436 139 A N 1.130 123.859 122.820 -0.151 0.000 1.883 139 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 139 A C 2.336 179.877 177.584 -0.072 0.000 1.186 139 A CA 1.393 53.373 52.037 -0.094 0.000 0.624 139 A CB -0.938 18.017 19.000 -0.074 0.000 0.822 139 A HN 0.485 nan 8.150 nan 0.000 0.444 140 L N -0.663 120.521 121.223 -0.066 0.000 2.046 140 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 140 L C 2.566 179.409 176.870 -0.046 0.000 1.077 140 L CA 1.167 55.980 54.840 -0.045 0.000 0.747 140 L CB -0.568 41.472 42.059 -0.032 0.000 0.896 140 L HN 0.263 nan 8.230 nan 0.000 0.432 141 V N -0.058 119.821 119.914 -0.057 0.000 2.261 141 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 141 V C 2.390 178.453 176.094 -0.050 0.000 1.047 141 V CA 1.969 64.239 62.300 -0.050 0.000 1.015 141 V CB -0.543 31.247 31.823 -0.055 0.000 0.642 141 V HN 0.484 nan 8.190 nan 0.000 0.446 142 E N 0.514 120.679 120.200 -0.059 0.000 2.051 142 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 142 E C 2.340 178.911 176.600 -0.048 0.000 0.991 142 E CA 1.327 57.697 56.400 -0.051 0.000 0.799 142 E CB -0.402 29.265 29.700 -0.055 0.000 0.748 142 E HN 0.592 nan 8.360 nan 0.000 0.449 143 A N 1.771 124.562 122.820 -0.048 0.000 1.908 143 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 143 A C 2.447 180.001 177.584 -0.050 0.000 1.181 143 A CA 1.850 53.859 52.037 -0.046 0.000 0.627 143 A CB -0.714 18.261 19.000 -0.042 0.000 0.818 143 A HN 0.299 nan 8.150 nan 0.000 0.445 144 A N -0.539 122.253 122.820 -0.046 0.000 1.902 144 A HA 0.019 4.339 4.320 -0.001 0.000 0.217 144 A C 2.396 179.948 177.584 -0.054 0.000 1.181 144 A CA 2.905 54.914 52.037 -0.047 0.000 0.623 144 A CB -0.928 18.049 19.000 -0.037 0.000 0.818 144 A HN 0.728 nan 8.150 nan 0.000 0.443 145 K N 0.156 120.527 120.400 -0.049 0.000 2.057 145 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 145 K C 2.312 178.882 176.600 -0.049 0.000 1.050 145 K CA 2.159 58.418 56.287 -0.047 0.000 0.935 145 K CB -1.544 30.932 32.500 -0.040 0.000 0.715 145 K HN 1.021 nan 8.250 nan 0.000 0.439 146 S N 0.887 116.557 115.700 -0.050 0.000 2.419 146 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 146 S C 1.873 176.436 174.600 -0.063 0.000 1.019 146 S CA 1.493 59.663 58.200 -0.050 0.000 0.982 146 S CB -0.775 62.396 63.200 -0.048 0.000 0.789 146 S HN 0.857 nan 8.310 nan 0.000 0.490 147 I N -3.275 117.245 120.570 -0.082 0.000 4.018 147 I HA 0.578 4.747 4.170 -0.001 0.000 0.337 147 I C 1.144 177.195 176.117 -0.110 0.000 1.327 147 I CA -0.018 61.213 61.300 -0.115 0.000 1.100 147 I CB -0.289 37.603 38.000 -0.181 0.000 1.025 147 I HN 0.296 nan 8.210 nan 0.000 0.396 148 G N 2.112 110.867 108.800 -0.075 0.000 2.246 148 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.273 148 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.273 148 G C 0.253 175.126 174.900 -0.045 0.000 1.055 148 G CA 0.125 45.193 45.100 -0.054 0.000 0.851 148 G HN 0.941 nan 8.290 nan 0.000 0.500 149 A N -0.015 122.775 122.820 -0.050 0.000 2.327 149 A HA 0.759 5.078 4.320 -0.001 0.000 0.283 149 A C 0.839 178.406 177.584 -0.028 0.000 1.127 149 A CA 0.486 52.516 52.037 -0.012 0.000 0.810 149 A CB 0.577 19.576 19.000 -0.001 0.000 1.066 149 A HN 0.835 nan 8.150 nan 0.000 0.492 150 T N 3.187 117.730 114.554 -0.019 0.000 2.761 150 T HA 0.362 4.712 4.350 -0.001 0.000 0.287 150 T C 0.257 174.868 174.700 -0.148 0.000 0.931 150 T CA 0.643 62.695 62.100 -0.080 0.000 1.164 150 T CB -0.268 68.577 68.868 -0.038 0.000 0.876 150 T HN 0.651 nan 8.240 nan 0.000 0.534 151 T N 4.233 118.645 114.554 -0.236 0.000 2.885 151 T HA 0.443 4.792 4.350 -0.001 0.000 0.285 151 T C -0.592 173.855 174.700 -0.422 0.000 1.019 151 T CA -0.813 61.149 62.100 -0.230 0.000 1.010 151 T CB 1.069 69.876 68.868 -0.101 0.000 1.022 151 T HN 0.528 nan 8.240 nan 0.000 0.466 152 H N 0.620 119.712 119.070 0.036 0.000 2.667 152 H HA 0.535 5.091 4.556 -0.001 0.000 0.353 152 H C -1.097 174.251 175.328 0.034 0.000 1.072 152 H CA -0.449 55.629 56.048 0.051 0.000 1.214 152 H CB 1.801 31.605 29.762 0.070 0.000 1.600 152 H HN 0.275 nan 8.280 nan 0.000 0.527 153 V N 2.224 122.224 119.914 0.144 0.000 2.495 153 V HA 0.781 4.900 4.120 -0.001 0.000 0.298 153 V C 0.581 176.725 176.094 0.082 0.000 1.031 153 V CA -0.202 62.150 62.300 0.086 0.000 0.871 153 V CB 1.516 33.372 31.823 0.055 0.000 0.988 153 V HN 1.070 nan 8.190 nan 0.000 0.432 154 G N 2.852 111.686 108.800 0.057 0.000 2.360 154 G HA2 0.389 4.349 3.960 -0.001 0.000 0.276 154 G HA3 0.389 4.349 3.960 -0.001 0.000 0.276 154 G C -1.387 173.522 174.900 0.014 0.000 1.256 154 G CA -0.448 44.676 45.100 0.040 0.000 0.890 154 G HN 0.529 nan 8.290 nan 0.000 0.486 155 V N 0.712 120.624 119.914 -0.004 0.000 2.649 155 V HA 0.624 4.744 4.120 -0.001 0.000 0.292 155 V C 0.343 176.395 176.094 -0.070 0.000 1.055 155 V CA 0.063 62.341 62.300 -0.035 0.000 1.023 155 V CB 1.273 33.071 31.823 -0.043 0.000 0.992 155 V HN 0.795 nan 8.190 nan 0.000 0.480 156 T N 3.231 117.732 114.554 -0.089 0.000 2.876 156 T HA 0.652 5.002 4.350 -0.001 0.000 0.289 156 T C -0.174 174.422 174.700 -0.174 0.000 1.014 156 T CA -0.318 61.712 62.100 -0.116 0.000 0.986 156 T CB 1.696 70.528 68.868 -0.060 0.000 1.021 156 T HN 0.917 nan 8.240 nan 0.000 0.458 157 A N 2.141 124.819 122.820 -0.238 0.000 2.269 157 A HA 0.620 4.940 4.320 -0.001 0.000 0.302 157 A C 0.379 177.943 177.584 -0.033 0.000 1.266 157 A CA -0.464 51.407 52.037 -0.276 0.000 0.894 157 A CB 0.328 19.030 19.000 -0.497 0.000 1.147 157 A HN 0.632 nan 8.150 nan 0.000 0.537 158 S N 2.372 118.048 115.700 -0.041 0.000 2.423 158 S HA 0.473 4.943 4.470 -0.001 0.000 0.317 158 S C 0.060 174.674 174.600 0.024 0.000 1.065 158 S CA -0.314 57.890 58.200 0.008 0.000 1.111 158 S CB 0.229 63.425 63.200 -0.008 0.000 0.968 158 S HN 0.881 nan 8.310 nan 0.000 0.474 159 S N 3.254 118.963 115.700 0.016 0.000 2.525 159 S HA 0.325 4.794 4.470 -0.001 0.000 0.290 159 S C 0.551 175.128 174.600 -0.039 0.000 1.152 159 S CA -0.614 57.569 58.200 -0.028 0.000 1.072 159 S CB 1.074 64.182 63.200 -0.153 0.000 1.027 159 S HN 0.736 nan 8.310 nan 0.000 0.500 160 D N 1.788 122.170 120.400 -0.029 0.000 2.348 160 D HA 0.095 4.735 4.640 -0.001 0.000 0.216 160 D C 0.667 176.946 176.300 -0.036 0.000 0.970 160 D CA 0.851 54.840 54.000 -0.018 0.000 0.889 160 D CB 0.192 40.996 40.800 0.007 0.000 0.912 160 D HN 0.697 nan 8.370 nan 0.000 0.524 161 T N -3.826 110.672 114.554 -0.093 0.000 2.900 161 T HA 0.278 4.628 4.350 -0.001 0.000 0.295 161 T C 0.442 175.073 174.700 -0.116 0.000 1.044 161 T CA -0.882 61.176 62.100 -0.069 0.000 0.995 161 T CB 1.252 70.060 68.868 -0.100 0.000 1.072 161 T HN -0.129 nan 8.240 nan 0.000 0.473 162 F N 0.557 120.382 119.950 -0.208 0.000 2.416 162 F HA 0.190 4.717 4.527 -0.000 0.000 0.296 162 F C 0.913 176.368 175.800 -0.575 0.000 1.099 162 F CA 0.717 58.471 58.000 -0.410 0.000 1.427 162 F CB -0.091 38.605 39.000 -0.507 0.000 1.079 162 F HN 0.699 nan 8.300 nan 0.000 0.536 163 Y N 0.638 120.888 120.300 -0.083 0.000 2.344 163 Y HA 0.155 4.705 4.550 -0.001 0.000 0.261 163 Y C -0.382 175.345 175.900 -0.289 0.000 1.080 163 Y CA 0.426 58.428 58.100 -0.164 0.000 1.151 163 Y CB -2.037 36.410 38.460 -0.021 0.000 1.059 163 Y HN -0.229 nan 8.280 nan 0.000 0.490 164 P HA -0.136 nan 4.420 nan 0.000 0.215 164 P C 1.559 178.593 177.300 -0.444 0.000 1.153 164 P CA 2.305 65.261 63.100 -0.239 0.000 0.853 164 P CB -0.260 31.343 31.700 -0.162 0.000 0.788 165 G N -0.124 108.304 108.800 -0.621 0.000 2.479 165 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 165 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 165 G C 1.386 175.914 174.900 -0.621 0.000 1.115 165 G CA 0.392 44.913 45.100 -0.965 0.000 0.757 165 G HN 0.402 nan 8.290 nan 0.000 0.560 166 Q N -0.668 118.737 119.800 -0.657 0.000 2.175 166 Q HA 0.217 4.557 4.340 -0.001 0.000 0.225 166 Q C -0.031 175.703 176.000 -0.443 0.000 0.837 166 Q CA -0.288 54.904 55.803 -1.018 0.000 1.032 166 Q CB 0.503 28.498 28.738 -1.238 0.000 1.137 166 Q HN 0.596 nan 8.270 nan 0.000 0.483 167 E N 1.686 121.738 120.200 -0.247 0.000 2.199 167 E HA -0.250 4.100 4.350 -0.001 0.000 0.208 167 E C -0.909 175.606 176.600 -0.141 0.000 1.310 167 E CA 0.182 56.497 56.400 -0.142 0.000 0.709 167 E CB -0.280 29.479 29.700 0.099 0.000 1.127 167 E HN 0.304 nan 8.360 nan 0.000 0.354 168 R N 0.237 120.613 120.500 -0.207 0.000 2.312 168 R HA 0.219 4.559 4.340 -0.001 0.000 0.311 168 R C 0.138 176.368 176.300 -0.116 0.000 1.004 168 R CA -0.264 55.809 56.100 -0.046 0.000 0.902 168 R CB 0.555 30.864 30.300 0.015 0.000 1.073 168 R HN 0.224 nan 8.270 nan 0.000 0.457 169 Y N 0.034 120.374 120.300 0.067 0.000 2.442 169 Y HA -0.010 4.539 4.550 -0.001 0.000 0.250 169 Y C 0.758 176.689 175.900 0.052 0.000 1.113 169 Y CA -0.220 57.910 58.100 0.051 0.000 1.273 169 Y CB 0.491 38.969 38.460 0.030 0.000 1.138 169 Y HN 0.546 nan 8.280 nan 0.000 0.522 170 D N 1.672 122.197 120.400 0.209 0.000 2.848 170 D HA -0.004 4.636 4.640 -0.001 0.000 0.232 170 D C 0.329 176.695 176.300 0.110 0.000 1.107 170 D CA 0.382 54.473 54.000 0.151 0.000 1.020 170 D CB -0.492 40.404 40.800 0.160 0.000 1.148 170 D HN 0.271 nan 8.370 nan 0.000 0.453 171 T N -3.885 110.701 114.554 0.053 0.000 2.773 171 T HA 0.217 4.566 4.350 -0.001 0.000 0.278 171 T C 0.928 175.626 174.700 -0.002 0.000 1.011 171 T CA -0.984 61.094 62.100 -0.036 0.000 1.014 171 T CB 1.154 69.962 68.868 -0.100 0.000 1.293 171 T HN 0.112 nan 8.240 nan 0.000 0.554 172 Y N 1.242 121.470 120.300 -0.120 0.000 2.128 172 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 172 Y C 2.764 178.639 175.900 -0.042 0.000 1.154 172 Y CA 2.574 60.628 58.100 -0.077 0.000 1.149 172 Y CB -0.307 38.098 38.460 -0.092 0.000 0.976 172 Y HN 0.732 nan 8.280 nan 0.000 0.505 173 S N -0.768 114.800 115.700 -0.220 0.000 2.446 173 S HA 0.122 4.592 4.470 -0.001 0.000 0.225 173 S C 1.762 176.282 174.600 -0.133 0.000 1.016 173 S CA 0.546 58.588 58.200 -0.264 0.000 0.943 173 S CB -0.561 62.586 63.200 -0.088 0.000 0.786 173 S HN 0.988 nan 8.310 nan 0.000 0.508 174 G N 1.672 110.440 108.800 -0.054 0.000 2.225 174 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.267 174 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.267 174 G C -0.016 174.956 174.900 0.119 0.000 1.024 174 G CA 0.521 45.649 45.100 0.046 0.000 0.784 174 G HN 0.741 nan 8.290 nan 0.000 0.507 175 R N -0.703 119.820 120.500 0.038 0.000 2.771 175 R HA 0.682 5.021 4.340 -0.001 0.000 0.274 175 R C -1.330 174.931 176.300 -0.066 0.000 0.987 175 R CA -0.561 55.574 56.100 0.058 0.000 0.908 175 R CB 2.191 32.515 30.300 0.039 0.000 1.213 175 R HN 0.262 nan 8.270 nan 0.000 0.468 176 V N 3.407 123.289 119.914 -0.053 0.000 2.531 176 V HA 0.260 4.380 4.120 -0.001 0.000 0.301 176 V C 0.369 176.498 176.094 0.060 0.000 1.034 176 V CA -0.945 61.298 62.300 -0.096 0.000 0.865 176 V CB 1.795 33.455 31.823 -0.272 0.000 0.995 176 V HN 0.614 nan 8.190 nan 0.000 0.424 177 V N 6.187 126.162 119.914 0.102 0.000 2.928 177 V HA 0.004 4.123 4.120 -0.001 0.000 0.307 177 V C 1.926 178.121 176.094 0.168 0.000 1.105 177 V CA 0.999 63.387 62.300 0.146 0.000 1.223 177 V CB 0.921 32.859 31.823 0.192 0.000 0.930 177 V HN 1.040 nan 8.190 nan 0.000 0.499 178 R N 4.193 124.767 120.500 0.124 0.000 2.133 178 R HA -0.284 4.055 4.340 -0.001 0.000 0.245 178 R C 2.023 178.365 176.300 0.069 0.000 1.137 178 R CA 3.078 59.232 56.100 0.090 0.000 0.947 178 R CB -1.064 29.276 30.300 0.067 0.000 0.865 178 R HN 0.992 nan 8.270 nan 0.000 0.437 179 H N -1.042 118.013 119.070 -0.025 0.000 2.390 179 H HA -0.155 4.400 4.556 -0.001 0.000 0.298 179 H C 1.010 176.154 175.328 -0.306 0.000 1.106 179 H CA 2.437 58.373 56.048 -0.185 0.000 1.297 179 H CB -0.182 29.423 29.762 -0.263 0.000 1.375 179 H HN 0.393 nan 8.280 nan 0.000 0.509 180 F N 0.203 120.171 119.950 0.029 0.000 2.727 180 F HA 0.208 4.735 4.527 -0.001 0.000 0.302 180 F C 0.727 176.508 175.800 -0.033 0.000 1.097 180 F CA -0.204 57.784 58.000 -0.020 0.000 1.330 180 F CB 0.297 39.334 39.000 0.061 0.000 1.084 180 F HN -0.133 nan 8.300 nan 0.000 0.578 181 K N 0.558 121.026 120.400 0.113 0.000 2.416 181 K HA 0.289 4.609 4.320 -0.001 0.000 0.283 181 K C 1.189 177.812 176.600 0.038 0.000 1.037 181 K CA 0.692 57.051 56.287 0.120 0.000 0.995 181 K CB 0.400 32.967 32.500 0.112 0.000 0.938 181 K HN 0.309 nan 8.250 nan 0.000 0.475 182 G N 1.810 110.653 108.800 0.072 0.000 2.168 182 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.263 182 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.263 182 G C 0.972 175.801 174.900 -0.119 0.000 0.977 182 G CA 0.849 45.941 45.100 -0.013 0.000 0.659 182 G HN 0.689 nan 8.290 nan 0.000 0.533 183 S N -0.756 114.874 115.700 -0.118 0.000 2.387 183 S HA 0.030 4.500 4.470 -0.001 0.000 0.226 183 S C 2.256 176.590 174.600 -0.444 0.000 1.026 183 S CA 1.613 59.595 58.200 -0.362 0.000 0.972 183 S CB -0.270 62.874 63.200 -0.094 0.000 0.814 183 S HN 0.684 nan 8.310 nan 0.000 0.477 184 M N 1.552 121.157 119.600 0.009 0.000 2.117 184 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 184 M C 2.362 178.670 176.300 0.013 0.000 1.065 184 M CA 2.075 57.480 55.300 0.175 0.000 1.114 184 M CB -0.276 32.500 32.600 0.293 0.000 1.361 184 M HN 0.486 nan 8.290 nan 0.000 0.408 185 E N -0.097 120.080 120.200 -0.039 0.000 2.118 185 E HA -0.295 4.054 4.350 -0.001 0.000 0.195 185 E C 1.782 178.323 176.600 -0.099 0.000 0.992 185 E CA 1.756 58.128 56.400 -0.048 0.000 0.804 185 E CB -0.008 29.663 29.700 -0.047 0.000 0.741 185 E HN 0.568 nan 8.360 nan 0.000 0.458 186 E N -0.073 119.980 120.200 -0.245 0.000 2.051 186 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 186 E C 1.637 178.152 176.600 -0.141 0.000 0.991 186 E CA 1.877 58.092 56.400 -0.309 0.000 0.799 186 E CB -0.374 28.958 29.700 -0.614 0.000 0.748 186 E HN 0.425 nan 8.360 nan 0.000 0.449 187 W N 0.774 122.063 121.300 -0.018 0.000 2.358 187 W HA -0.193 4.467 4.660 -0.001 0.000 0.303 187 W C 2.540 179.018 176.519 -0.068 0.000 1.208 187 W CA 0.653 57.966 57.345 -0.053 0.000 1.274 187 W CB -0.225 29.171 29.460 -0.107 0.000 1.138 187 W HN 0.175 nan 8.180 nan 0.000 0.515 188 Q N 0.435 120.320 119.800 0.142 0.000 2.061 188 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 188 Q C 2.480 178.512 176.000 0.054 0.000 0.984 188 Q CA 1.755 57.595 55.803 0.062 0.000 0.846 188 Q CB -0.766 27.989 28.738 0.028 0.000 0.902 188 Q HN 0.325 nan 8.270 nan 0.000 0.421 189 A N 0.567 123.410 122.820 0.039 0.000 2.070 189 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 189 A C 1.837 179.450 177.584 0.048 0.000 1.159 189 A CA 1.123 53.177 52.037 0.028 0.000 0.656 189 A CB -0.356 18.645 19.000 0.002 0.000 0.800 189 A HN 0.308 nan 8.150 nan 0.000 0.453 190 M N -1.490 118.162 119.600 0.087 0.000 2.495 190 M HA 0.185 4.665 4.480 -0.001 0.000 0.237 190 M C 1.354 177.702 176.300 0.079 0.000 1.131 190 M CA 0.732 56.092 55.300 0.101 0.000 1.032 190 M CB 0.328 33.037 32.600 0.182 0.000 1.513 190 M HN 0.593 nan 8.290 nan 0.000 0.488 191 G N 0.550 109.390 108.800 0.067 0.000 2.176 191 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 191 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 191 G C 0.141 175.060 174.900 0.033 0.000 0.979 191 G CA -0.112 45.019 45.100 0.052 0.000 0.641 191 G HN 0.310 nan 8.290 nan 0.000 0.530 192 V N 1.990 121.919 119.914 0.026 0.000 2.694 192 V HA 0.150 4.270 4.120 -0.001 0.000 0.306 192 V C 1.886 177.934 176.094 -0.077 0.000 1.054 192 V CA 1.342 63.615 62.300 -0.046 0.000 1.161 192 V CB 1.096 32.860 31.823 -0.097 0.000 0.916 192 V HN 0.414 nan 8.190 nan 0.000 0.490 193 M N 3.114 122.659 119.600 -0.092 0.000 2.287 193 M HA 0.129 4.609 4.480 -0.001 0.000 0.266 193 M C 0.637 176.844 176.300 -0.155 0.000 1.079 193 M CA 0.928 56.160 55.300 -0.113 0.000 1.146 193 M CB -0.069 32.488 32.600 -0.072 0.000 1.374 193 M HN 0.934 nan 8.290 nan 0.000 0.435 194 N N -1.242 117.354 118.700 -0.173 0.000 3.106 194 N HA 0.233 4.972 4.740 -0.001 0.000 0.253 194 N C -1.935 173.453 175.510 -0.203 0.000 1.506 194 N CA -0.689 52.260 53.050 -0.169 0.000 0.876 194 N CB 1.339 39.784 38.487 -0.070 0.000 1.452 194 N HN 0.065 nan 8.380 nan 0.000 0.542 195 Y N -0.623 119.633 120.300 -0.074 0.000 2.393 195 Y HA 0.448 4.997 4.550 -0.001 0.000 0.341 195 Y C -0.087 175.764 175.900 -0.082 0.000 0.988 195 Y CA -0.522 57.521 58.100 -0.096 0.000 1.078 195 Y CB 1.874 40.260 38.460 -0.124 0.000 1.203 195 Y HN 0.780 nan 8.280 nan 0.000 0.453 196 E N 0.798 121.069 120.200 0.118 0.000 2.449 196 E HA 0.444 4.793 4.350 -0.001 0.000 0.278 196 E C -1.259 175.361 176.600 0.034 0.000 1.059 196 E CA -0.854 55.580 56.400 0.057 0.000 0.854 196 E CB 1.253 30.978 29.700 0.041 0.000 1.465 196 E HN 0.545 nan 8.360 nan 0.000 0.462 197 M N -0.110 119.506 119.600 0.028 0.000 2.603 197 M HA 0.362 4.841 4.480 -0.001 0.000 0.380 197 M C -0.380 175.925 176.300 0.008 0.000 1.158 197 M CA 0.164 55.473 55.300 0.015 0.000 0.921 197 M CB 0.618 33.231 32.600 0.022 0.000 1.417 197 M HN 0.563 nan 8.290 nan 0.000 0.523 198 E N -1.102 119.101 120.200 0.006 0.000 2.633 198 E HA 0.055 4.404 4.350 -0.001 0.000 0.214 198 E C 1.742 178.335 176.600 -0.012 0.000 0.898 198 E CA 0.506 56.905 56.400 -0.003 0.000 1.422 198 E CB 0.389 30.090 29.700 0.002 0.000 1.398 198 E HN 0.313 nan 8.360 nan 0.000 0.752 199 S N 0.975 116.672 115.700 -0.006 0.000 2.370 199 S HA -0.158 4.312 4.470 -0.001 0.000 0.226 199 S C 2.233 176.822 174.600 -0.018 0.000 1.033 199 S CA 1.100 59.293 58.200 -0.011 0.000 1.011 199 S CB -0.366 62.831 63.200 -0.005 0.000 0.852 199 S HN 0.239 nan 8.310 nan 0.000 0.457 200 A N 1.882 124.695 122.820 -0.012 0.000 1.865 200 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 200 A C 2.494 180.068 177.584 -0.016 0.000 1.191 200 A CA 2.347 54.382 52.037 -0.003 0.000 0.623 200 A CB -1.806 17.199 19.000 0.008 0.000 0.826 200 A HN 0.583 nan 8.150 nan 0.000 0.444 201 T N -0.066 114.469 114.554 -0.031 0.000 2.708 201 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 201 T C 1.865 176.469 174.700 -0.160 0.000 1.037 201 T CA 1.493 63.550 62.100 -0.072 0.000 1.146 201 T CB -0.426 68.409 68.868 -0.056 0.000 0.865 201 T HN 0.335 nan 8.240 nan 0.000 0.435 202 L N 1.219 122.364 121.223 -0.129 0.000 1.970 202 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 202 L C 2.206 178.979 176.870 -0.162 0.000 1.071 202 L CA 1.745 56.484 54.840 -0.168 0.000 0.751 202 L CB -0.794 41.208 42.059 -0.094 0.000 0.889 202 L HN 0.249 nan 8.230 nan 0.000 0.432 203 L N -1.313 119.864 121.223 -0.078 0.000 2.083 203 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 203 L C 2.340 179.199 176.870 -0.019 0.000 1.083 203 L CA 1.669 56.492 54.840 -0.030 0.000 0.752 203 L CB -1.283 40.785 42.059 0.015 0.000 0.899 203 L HN 0.331 nan 8.230 nan 0.000 0.433 204 T N 0.728 115.261 114.554 -0.035 0.000 2.701 204 T HA -0.209 4.141 4.350 -0.001 0.000 0.263 204 T C 1.881 176.462 174.700 -0.198 0.000 1.040 204 T CA 1.897 63.983 62.100 -0.022 0.000 1.147 204 T CB -0.281 68.593 68.868 0.009 0.000 0.865 204 T HN 0.445 nan 8.240 nan 0.000 0.426 205 M N 0.338 119.694 119.600 -0.407 0.000 2.213 205 M HA -0.042 4.438 4.480 -0.001 0.000 0.263 205 M C 2.248 178.279 176.300 -0.449 0.000 1.062 205 M CA 1.553 56.393 55.300 -0.766 0.000 1.105 205 M CB -1.113 30.574 32.600 -1.521 0.000 1.385 205 M HN 0.193 nan 8.290 nan 0.000 0.417 206 C N 1.225 120.338 119.300 -0.312 0.000 2.500 206 C HA 0.189 4.649 4.460 -0.001 0.000 0.279 206 C C 3.288 178.243 174.990 -0.058 0.000 1.288 206 C CA 0.953 59.858 59.018 -0.188 0.000 1.710 206 C CB -1.078 26.571 27.740 -0.152 0.000 2.052 206 C HN 0.766 nan 8.230 nan 0.000 0.488 207 A N 1.023 123.845 122.820 0.004 0.000 2.024 207 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 207 A C 2.108 179.774 177.584 0.138 0.000 1.164 207 A CA 2.194 54.311 52.037 0.133 0.000 0.643 207 A CB -0.582 18.584 19.000 0.276 0.000 0.806 207 A HN 0.727 nan 8.150 nan 0.000 0.451 208 S N -1.857 113.798 115.700 -0.075 0.000 2.556 208 S HA 0.177 4.646 4.470 -0.001 0.000 0.216 208 S C 0.842 175.399 174.600 -0.072 0.000 0.970 208 S CA 0.134 58.214 58.200 -0.201 0.000 0.912 208 S CB 0.083 62.934 63.200 -0.582 0.000 0.790 208 S HN 0.644 nan 8.310 nan 0.000 0.504 209 Q N 0.462 120.241 119.800 -0.034 0.000 2.084 209 Q HA 0.359 4.699 4.340 -0.001 0.000 0.230 209 Q C 0.632 176.647 176.000 0.025 0.000 0.806 209 Q CA -0.010 55.792 55.803 -0.001 0.000 1.083 209 Q CB 0.977 29.707 28.738 -0.013 0.000 1.208 209 Q HN 0.610 nan 8.270 nan 0.000 0.462 210 G N 1.485 110.311 108.800 0.042 0.000 2.179 210 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 210 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 210 G C -0.093 174.849 174.900 0.070 0.000 1.010 210 G CA 0.241 45.376 45.100 0.059 0.000 0.736 210 G HN 0.289 nan 8.290 nan 0.000 0.513 211 L N -0.383 120.880 121.223 0.067 0.000 2.334 211 L HA 0.612 4.952 4.340 -0.001 0.000 0.276 211 L C 0.892 177.834 176.870 0.120 0.000 1.014 211 L CA -1.121 53.788 54.840 0.116 0.000 0.815 211 L CB 1.475 43.596 42.059 0.102 0.000 1.268 211 L HN 0.057 nan 8.230 nan 0.000 0.428 212 R N 1.989 122.584 120.500 0.158 0.000 2.357 212 R HA 0.749 5.088 4.340 -0.001 0.000 0.296 212 R C -0.604 175.799 176.300 0.172 0.000 1.052 212 R CA -0.422 55.757 56.100 0.132 0.000 0.988 212 R CB 1.522 31.881 30.300 0.099 0.000 1.025 212 R HN 0.716 nan 8.270 nan 0.000 0.469 213 A N 1.398 124.290 122.820 0.120 0.000 2.475 213 A HA 0.784 5.104 4.320 -0.001 0.000 0.301 213 A C -0.741 176.888 177.584 0.076 0.000 1.059 213 A CA -0.656 51.452 52.037 0.118 0.000 0.710 213 A CB 2.190 21.230 19.000 0.066 0.000 1.288 213 A HN 0.757 nan 8.150 nan 0.000 0.408 214 G N -0.238 108.605 108.800 0.071 0.000 2.574 214 G HA2 0.685 4.645 3.960 -0.001 0.000 0.299 214 G HA3 0.685 4.645 3.960 -0.001 0.000 0.299 214 G C -1.175 173.748 174.900 0.039 0.000 1.298 214 G CA -0.565 44.559 45.100 0.041 0.000 0.952 214 G HN 1.134 nan 8.290 nan 0.000 0.477 215 M N 1.879 121.494 119.600 0.026 0.000 2.224 215 M HA 0.672 5.152 4.480 -0.001 0.000 0.281 215 M C -1.863 174.448 176.300 0.019 0.000 1.025 215 M CA -0.890 54.424 55.300 0.024 0.000 0.954 215 M CB 1.842 34.454 32.600 0.019 0.000 1.639 215 M HN 0.716 nan 8.290 nan 0.000 0.461 216 V N 4.301 124.227 119.914 0.020 0.000 2.841 216 V HA 1.045 5.165 4.120 -0.001 0.000 0.310 216 V C -1.641 174.467 176.094 0.022 0.000 1.090 216 V CA 0.169 62.481 62.300 0.019 0.000 0.930 216 V CB 1.856 33.687 31.823 0.014 0.000 1.014 216 V HN 1.221 nan 8.190 nan 0.000 0.425 217 A N 3.929 126.764 122.820 0.025 0.000 2.539 217 A HA 0.931 5.251 4.320 -0.001 0.000 0.296 217 A C -0.226 177.377 177.584 0.031 0.000 1.073 217 A CA -0.173 51.880 52.037 0.026 0.000 0.700 217 A CB 1.912 20.927 19.000 0.025 0.000 1.296 217 A HN 1.611 nan 8.150 nan 0.000 0.405 218 G N -0.025 108.792 108.800 0.029 0.000 2.348 218 G HA2 0.525 4.484 3.960 -0.001 0.000 0.312 218 G HA3 0.525 4.484 3.960 -0.001 0.000 0.312 218 G C -0.537 174.378 174.900 0.026 0.000 1.126 218 G CA -0.386 44.732 45.100 0.030 0.000 0.865 218 G HN 0.913 nan 8.290 nan 0.000 0.474 219 V N 3.820 123.751 119.914 0.027 0.000 2.415 219 V HA 0.074 4.194 4.120 -0.001 0.000 0.267 219 V C 1.396 177.499 176.094 0.015 0.000 1.042 219 V CA 0.079 62.391 62.300 0.020 0.000 1.000 219 V CB 0.453 32.287 31.823 0.018 0.000 1.015 219 V HN 0.759 nan 8.190 nan 0.000 0.478 220 I N 3.266 123.848 120.570 0.019 0.000 3.968 220 I HA 0.517 4.687 4.170 -0.001 0.000 0.328 220 I C 0.269 176.399 176.117 0.021 0.000 1.290 220 I CA 0.310 61.621 61.300 0.017 0.000 1.163 220 I CB 0.927 38.940 38.000 0.023 0.000 1.024 220 I HN 0.432 nan 8.210 nan 0.000 0.413 221 V N 1.155 121.081 119.914 0.021 0.000 3.167 221 V HA 0.427 4.547 4.120 -0.001 0.000 0.293 221 V C -1.986 174.113 176.094 0.008 0.000 1.379 221 V CA -0.625 61.687 62.300 0.020 0.000 1.019 221 V CB 2.337 34.181 31.823 0.035 0.000 1.115 221 V HN 0.375 nan 8.190 nan 0.000 0.442 222 N N 4.501 123.203 118.700 0.003 0.000 2.483 222 N HA 0.401 5.141 4.740 -0.001 0.000 0.267 222 N C 0.699 176.210 175.510 0.002 0.000 0.998 222 N CA -0.616 52.427 53.050 -0.011 0.000 0.918 222 N CB 1.830 40.301 38.487 -0.027 0.000 1.215 222 N HN 0.645 nan 8.380 nan 0.000 0.500 223 R N 0.842 121.349 120.500 0.012 0.000 2.200 223 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 223 R C 1.423 177.738 176.300 0.026 0.000 1.127 223 R CA 1.472 57.591 56.100 0.032 0.000 0.989 223 R CB -0.904 29.438 30.300 0.069 0.000 0.869 223 R HN 0.689 nan 8.270 nan 0.000 0.459 224 T N -2.014 112.543 114.554 0.006 0.000 3.129 224 T HA 0.033 4.383 4.350 -0.001 0.000 0.251 224 T C 0.825 175.526 174.700 0.003 0.000 1.117 224 T CA -0.115 61.987 62.100 0.004 0.000 1.034 224 T CB 0.127 68.988 68.868 -0.011 0.000 0.968 224 T HN 0.421 nan 8.240 nan 0.000 0.526 235 K N 0.465 120.841 120.400 -0.039 0.000 2.147 235 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 235 K C 1.363 177.928 176.600 -0.058 0.000 1.049 235 K CA 2.167 58.429 56.287 -0.041 0.000 0.936 235 K CB -0.928 31.551 32.500 -0.036 0.000 0.722 235 K HN 0.587 nan 8.250 nan 0.000 0.446 236 Q N 0.183 119.933 119.800 -0.083 0.000 2.172 236 Q HA -0.034 4.306 4.340 -0.001 0.000 0.200 236 Q C 2.193 178.070 176.000 -0.205 0.000 0.964 236 Q CA 2.279 57.995 55.803 -0.145 0.000 0.855 236 Q CB -0.503 28.134 28.738 -0.168 0.000 0.918 236 Q HN 0.554 nan 8.270 nan 0.000 0.444 237 T N 0.588 115.058 114.554 -0.138 0.000 2.777 237 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 237 T C 1.446 176.123 174.700 -0.038 0.000 1.040 237 T CA 1.379 63.418 62.100 -0.101 0.000 1.141 237 T CB -0.244 68.594 68.868 -0.049 0.000 0.868 237 T HN 0.527 nan 8.240 nan 0.000 0.444 238 E N 0.738 120.920 120.200 -0.031 0.000 2.085 238 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 238 E C 2.380 178.984 176.600 0.007 0.000 0.994 238 E CA 1.342 57.736 56.400 -0.010 0.000 0.801 238 E CB -0.207 29.482 29.700 -0.019 0.000 0.743 238 E HN 0.376 nan 8.360 nan 0.000 0.453 239 S N -0.448 115.251 115.700 -0.001 0.000 2.359 239 S HA -0.250 4.220 4.470 -0.001 0.000 0.223 239 S C 1.839 176.520 174.600 0.135 0.000 1.039 239 S CA 1.729 59.954 58.200 0.041 0.000 1.042 239 S CB -0.498 62.719 63.200 0.028 0.000 0.915 239 S HN 0.517 nan 8.310 nan 0.000 0.439 240 H N 0.100 119.161 119.070 -0.016 0.000 2.353 240 H HA 0.007 4.563 4.556 -0.001 0.000 0.300 240 H C 2.500 177.820 175.328 -0.015 0.000 1.090 240 H CA 0.857 56.897 56.048 -0.015 0.000 1.327 240 H CB -0.195 29.560 29.762 -0.012 0.000 1.383 240 H HN 0.568 nan 8.280 nan 0.000 0.508 241 A N 0.683 123.574 122.820 0.119 0.000 1.933 241 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 241 A C 2.635 180.237 177.584 0.031 0.000 1.175 241 A CA 1.282 53.353 52.037 0.057 0.000 0.628 241 A CB -0.727 18.297 19.000 0.040 0.000 0.814 241 A HN 0.184 nan 8.150 nan 0.000 0.444 242 V N 0.432 120.362 119.914 0.028 0.000 2.295 242 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 242 V C 2.595 178.689 176.094 -0.000 0.000 1.049 242 V CA 2.479 64.783 62.300 0.006 0.000 1.024 242 V CB -0.649 31.171 31.823 -0.005 0.000 0.648 242 V HN 0.672 nan 8.190 nan 0.000 0.447 243 K N 0.834 121.238 120.400 0.006 0.000 2.026 243 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 243 K C 1.819 178.404 176.600 -0.024 0.000 1.048 243 K CA 1.807 58.085 56.287 -0.015 0.000 0.929 243 K CB -0.632 31.850 32.500 -0.029 0.000 0.713 243 K HN 0.455 nan 8.250 nan 0.000 0.439 244 I N -0.052 120.506 120.570 -0.020 0.000 2.208 244 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 244 I C 2.254 178.360 176.117 -0.019 0.000 1.097 244 I CA 1.134 62.419 61.300 -0.025 0.000 1.363 244 I CB -0.323 37.668 38.000 -0.015 0.000 1.051 244 I HN 0.060 nan 8.210 nan 0.000 0.413 245 V N 0.263 120.171 119.914 -0.010 0.000 2.548 245 V HA -0.156 3.964 4.120 -0.001 0.000 0.249 245 V C 2.294 178.380 176.094 -0.013 0.000 1.055 245 V CA 1.383 63.678 62.300 -0.008 0.000 1.065 245 V CB 0.289 32.113 31.823 0.001 0.000 0.681 245 V HN 0.201 nan 8.190 nan 0.000 0.462 246 V N -0.293 119.612 119.914 -0.016 0.000 2.453 246 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 246 V C 2.646 178.727 176.094 -0.022 0.000 1.048 246 V CA 1.900 64.189 62.300 -0.018 0.000 1.049 246 V CB -0.544 31.267 31.823 -0.019 0.000 0.672 246 V HN 0.519 nan 8.190 nan 0.000 0.457 247 E N 0.279 120.464 120.200 -0.025 0.000 2.106 247 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 247 E C 2.304 178.886 176.600 -0.030 0.000 0.984 247 E CA 1.391 57.773 56.400 -0.029 0.000 0.806 247 E CB -0.215 29.464 29.700 -0.036 0.000 0.750 247 E HN 0.549 nan 8.360 nan 0.000 0.458 248 A N 1.064 123.866 122.820 -0.029 0.000 1.898 248 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 248 A C 2.412 179.978 177.584 -0.029 0.000 1.181 248 A CA 1.831 53.849 52.037 -0.032 0.000 0.620 248 A CB -0.569 18.414 19.000 -0.029 0.000 0.819 248 A HN 0.269 nan 8.150 nan 0.000 0.442 249 A N 0.130 122.935 122.820 -0.025 0.000 1.908 249 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 249 A C 2.237 179.805 177.584 -0.026 0.000 1.181 249 A CA 1.954 53.975 52.037 -0.026 0.000 0.627 249 A CB -0.559 18.427 19.000 -0.024 0.000 0.818 249 A HN 0.606 nan 8.150 nan 0.000 0.445 250 R N -0.119 120.367 120.500 -0.024 0.000 2.091 250 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 250 R C 2.049 178.335 176.300 -0.023 0.000 1.136 250 R CA 1.867 57.954 56.100 -0.022 0.000 0.959 250 R CB -0.257 30.030 30.300 -0.021 0.000 0.856 250 R HN 0.536 nan 8.270 nan 0.000 0.437 251 R N -0.056 120.427 120.500 -0.027 0.000 2.276 251 R HA 0.047 4.387 4.340 -0.001 0.000 0.203 251 R C 1.767 178.050 176.300 -0.029 0.000 1.017 251 R CA 0.587 56.670 56.100 -0.029 0.000 1.010 251 R CB 0.081 30.359 30.300 -0.037 0.000 0.900 251 R HN 0.295 nan 8.270 nan 0.000 0.469 252 L N 0.246 121.453 121.223 -0.028 0.000 2.590 252 L HA 0.185 4.525 4.340 -0.001 0.000 0.227 252 L C 0.725 177.581 176.870 -0.022 0.000 1.099 252 L CA -0.108 54.717 54.840 -0.026 0.000 0.872 252 L CB 0.134 42.176 42.059 -0.027 0.000 1.088 252 L HN 0.062 nan 8.230 nan 0.000 0.479 253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502