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 2h9v_1_A DATA FIRST_RESID 25 DATA SEQUENCE SRQRKLEALI RDPRSPINVE SLLDGLNSLV LDLDFPALRK NKNIDNFLNR DATA SEQUENCE YEKIVKKIRG LQMKAEDYDV VKVIGRGAFG EVQLVRHKAS QKVYAMKLLS DATA SEQUENCE KFEMIKRSDS AFFWEERDIM AFANSPWVVQ LFCAFQDDKY LYMVMEYMPG DATA SEQUENCE GDLVNLMSNY DVPEKWAKFY TAEVVLALDA IHSMGLIHRD VKPDNMLLDK DATA SEQUENCE HGHLKLADFG TCMKMDETGM VHCDTAVGTP DYISPEVLKS QGGDGYYGRE DATA SEQUENCE CDWWSVGVFL FEMLVGDTPF YADSLVGTYS KIMDHKNSLC FPEDAEISKH DATA SEQUENCE AKNLICAFLT DREVRLGRNG VEEIKQHPFF KNDQWNWDNI RETAAPVVPE DATA SEQUENCE LSSDIDSSNF DDIEXXXXXX XXXXIPKAFV GNQLPFIGFT YYR 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.602 174.600 0.003 0.000 1.055 25 S CA 0.000 58.202 58.200 0.003 0.000 1.107 25 S CB 0.000 63.202 63.200 0.003 0.000 0.593 26 R N 0.815 121.318 120.500 0.003 0.000 2.105 26 R HA -0.032 4.318 4.340 0.016 0.000 0.239 26 R C 2.312 178.615 176.300 0.005 0.000 1.135 26 R CA 1.898 58.000 56.100 0.004 0.000 0.967 26 R CB -0.443 29.859 30.300 0.004 0.000 0.861 26 R HN 0.701 nan 8.270 nan 0.000 0.442 27 Q N 0.396 120.200 119.800 0.006 0.000 2.124 27 Q HA -0.113 4.236 4.340 0.016 0.000 0.202 27 Q C 1.731 177.735 176.000 0.007 0.000 0.977 27 Q CA 1.355 57.162 55.803 0.007 0.000 0.850 27 Q CB 0.138 28.880 28.738 0.007 0.000 0.901 27 Q HN 0.200 nan 8.270 nan 0.000 0.429 28 R N 0.673 121.176 120.500 0.006 0.000 2.062 28 R HA -0.035 4.315 4.340 0.016 0.000 0.229 28 R C 2.259 178.562 176.300 0.005 0.000 1.128 28 R CA 0.960 57.063 56.100 0.006 0.000 0.960 28 R CB -0.451 29.852 30.300 0.004 0.000 0.855 28 R HN 0.242 nan 8.270 nan 0.000 0.432 29 K N 0.610 121.013 120.400 0.004 0.000 2.107 29 K HA -0.198 4.132 4.320 0.016 0.000 0.211 29 K C 2.216 178.819 176.600 0.004 0.000 1.049 29 K CA 1.498 57.786 56.287 0.003 0.000 0.927 29 K CB -0.315 32.186 32.500 0.002 0.000 0.714 29 K HN 0.065 nan 8.250 nan 0.000 0.452 30 L N 0.754 121.981 121.223 0.007 0.000 1.943 30 L HA -0.242 4.107 4.340 0.016 0.000 0.215 30 L C 2.589 179.466 176.870 0.011 0.000 1.074 30 L CA 1.572 56.417 54.840 0.009 0.000 0.759 30 L CB -0.401 41.665 42.059 0.011 0.000 0.888 30 L HN 0.277 nan 8.230 nan 0.000 0.433 31 E N -0.234 119.973 120.200 0.012 0.000 2.219 31 E HA -0.300 4.060 4.350 0.016 0.000 0.198 31 E C 1.985 178.594 176.600 0.014 0.000 0.998 31 E CA 0.991 57.400 56.400 0.015 0.000 0.818 31 E CB 0.030 29.738 29.700 0.014 0.000 0.741 31 E HN 0.518 nan 8.360 nan 0.000 0.477 32 A N 1.463 124.289 122.820 0.009 0.000 1.852 32 A HA -0.242 4.088 4.320 0.016 0.000 0.217 32 A C 2.215 179.803 177.584 0.006 0.000 1.215 32 A CA 1.968 54.008 52.037 0.005 0.000 0.641 32 A CB -1.042 17.959 19.000 0.000 0.000 0.838 32 A HN 0.336 nan 8.150 nan 0.000 0.450 33 L N -1.231 119.995 121.223 0.005 0.000 2.079 33 L HA -0.190 4.160 4.340 0.016 0.000 0.210 33 L C 2.393 179.274 176.870 0.017 0.000 1.081 33 L CA 1.249 56.093 54.840 0.006 0.000 0.752 33 L CB -0.786 41.276 42.059 0.005 0.000 0.896 33 L HN 0.302 nan 8.230 nan 0.000 0.433 34 I N -0.431 120.153 120.570 0.023 0.000 2.676 34 I HA -0.164 4.016 4.170 0.016 0.000 0.259 34 I C 2.649 178.792 176.117 0.043 0.000 1.194 34 I CA 1.274 62.595 61.300 0.034 0.000 1.473 34 I CB -0.303 37.717 38.000 0.033 0.000 1.096 34 I HN 0.116 nan 8.210 nan 0.000 0.443 35 R N -0.342 120.179 120.500 0.035 0.000 2.103 35 R HA 0.031 4.381 4.340 0.016 0.000 0.212 35 R C 0.569 176.895 176.300 0.042 0.000 1.107 35 R CA 0.053 56.179 56.100 0.042 0.000 1.025 35 R CB -0.251 30.069 30.300 0.034 0.000 0.929 35 R HN 0.130 nan 8.270 nan 0.000 0.456 36 D N 2.530 122.943 120.400 0.021 0.000 2.819 36 D HA -0.067 4.583 4.640 0.016 0.000 0.236 36 D C -1.771 174.541 176.300 0.020 0.000 1.181 36 D CA -0.780 53.221 54.000 0.002 0.000 0.855 36 D CB 1.011 41.798 40.800 -0.021 0.000 1.146 36 D HN 0.007 nan 8.370 nan 0.000 0.540 37 P HA -0.004 nan 4.420 nan 0.000 0.237 37 P C 0.873 178.223 177.300 0.083 0.000 1.178 37 P CA 0.433 63.618 63.100 0.142 0.000 0.766 37 P CB 0.318 32.169 31.700 0.251 0.000 0.876 38 R N -0.862 119.557 120.500 -0.136 0.000 2.280 38 R HA 0.167 4.516 4.340 0.016 0.000 0.195 38 R C 0.999 177.239 176.300 -0.099 0.000 0.935 38 R CA 0.207 56.157 56.100 -0.251 0.000 1.033 38 R CB -0.589 29.463 30.300 -0.414 0.000 0.964 38 R HN 0.161 nan 8.270 nan 0.000 0.489 39 S N 2.227 117.901 115.700 -0.044 0.000 2.549 39 S HA 0.155 4.635 4.470 0.016 0.000 0.279 39 S C -1.730 172.867 174.600 -0.004 0.000 1.321 39 S CA -1.291 56.894 58.200 -0.025 0.000 1.054 39 S CB 1.245 64.440 63.200 -0.008 0.000 0.899 39 S HN -0.091 nan 8.310 nan 0.000 0.497 40 P HA 0.058 nan 4.420 nan 0.000 0.230 40 P C 0.280 177.584 177.300 0.007 0.000 1.158 40 P CA 0.645 63.723 63.100 -0.037 0.000 0.769 40 P CB -0.265 31.392 31.700 -0.072 0.000 0.807 41 I N -3.915 116.666 120.570 0.020 0.000 3.061 41 I HA 0.300 4.480 4.170 0.016 0.000 0.341 41 I C -0.056 176.090 176.117 0.049 0.000 1.457 41 I CA -1.784 59.539 61.300 0.039 0.000 0.921 41 I CB -0.822 37.196 38.000 0.030 0.000 1.845 41 I HN -0.236 nan 8.210 nan 0.000 0.535 42 N N 0.159 118.897 118.700 0.065 0.000 2.317 42 N HA 0.198 4.947 4.740 0.016 0.000 0.245 42 N C 1.085 176.647 175.510 0.087 0.000 1.294 42 N CA -0.314 52.782 53.050 0.077 0.000 0.924 42 N CB 0.660 39.208 38.487 0.101 0.000 1.186 42 N HN -0.045 nan 8.380 nan 0.000 0.495 43 V N -0.314 119.651 119.914 0.085 0.000 2.317 43 V HA -0.285 3.845 4.120 0.016 0.000 0.251 43 V C 2.077 178.229 176.094 0.096 0.000 1.065 43 V CA 2.160 64.508 62.300 0.080 0.000 1.049 43 V CB -1.182 30.683 31.823 0.070 0.000 0.651 43 V HN 0.675 nan 8.190 nan 0.000 0.450 44 E N 0.825 121.100 120.200 0.125 0.000 2.077 44 E HA -0.135 4.224 4.350 0.016 0.000 0.193 44 E C 2.387 179.085 176.600 0.163 0.000 0.989 44 E CA 1.515 58.005 56.400 0.150 0.000 0.800 44 E CB -0.488 29.330 29.700 0.197 0.000 0.746 44 E HN 0.726 nan 8.360 nan 0.000 0.452 45 S N 1.154 116.951 115.700 0.161 0.000 2.404 45 S HA -0.267 4.213 4.470 0.016 0.000 0.230 45 S C 2.061 176.741 174.600 0.133 0.000 1.046 45 S CA 1.617 59.910 58.200 0.155 0.000 1.135 45 S CB -0.863 62.406 63.200 0.114 0.000 1.056 45 S HN 0.156 nan 8.310 nan 0.000 0.426 46 L N 0.969 122.253 121.223 0.102 0.000 2.012 46 L HA -0.123 4.227 4.340 0.016 0.000 0.210 46 L C 2.585 179.506 176.870 0.084 0.000 1.073 46 L CA 1.210 56.100 54.840 0.083 0.000 0.748 46 L CB -0.719 41.379 42.059 0.065 0.000 0.891 46 L HN 0.224 nan 8.230 nan 0.000 0.431 47 L N -0.654 120.621 121.223 0.087 0.000 2.093 47 L HA -0.206 4.144 4.340 0.016 0.000 0.208 47 L C 2.274 179.206 176.870 0.103 0.000 1.085 47 L CA 0.930 55.818 54.840 0.080 0.000 0.755 47 L CB -0.526 41.574 42.059 0.069 0.000 0.904 47 L HN 0.279 nan 8.230 nan 0.000 0.435 48 D N -0.044 120.440 120.400 0.140 0.000 2.087 48 D HA -0.154 4.496 4.640 0.016 0.000 0.192 48 D C 1.993 178.386 176.300 0.155 0.000 0.993 48 D CA 1.509 55.613 54.000 0.173 0.000 0.828 48 D CB -0.644 40.298 40.800 0.238 0.000 0.968 48 D HN 0.313 nan 8.370 nan 0.000 0.448 49 G N 1.673 110.561 108.800 0.146 0.000 2.812 49 G HA2 -0.325 3.645 3.960 0.016 0.000 0.218 49 G HA3 -0.325 3.645 3.960 0.016 0.000 0.218 49 G C 1.633 176.594 174.900 0.101 0.000 1.287 49 G CA 1.630 46.804 45.100 0.124 0.000 0.796 49 G HN 0.359 nan 8.290 nan 0.000 0.649 50 L N 0.887 122.152 121.223 0.071 0.000 2.021 50 L HA -0.185 4.165 4.340 0.016 0.000 0.215 50 L C 2.274 179.187 176.870 0.071 0.000 1.074 50 L CA 3.019 57.887 54.840 0.045 0.000 0.760 50 L CB -1.058 40.994 42.059 -0.011 0.000 0.889 50 L HN 0.445 nan 8.230 nan 0.000 0.433 51 N N -1.067 117.682 118.700 0.081 0.000 2.120 51 N HA -0.214 4.535 4.740 0.016 0.000 0.188 51 N C 1.952 177.521 175.510 0.098 0.000 1.024 51 N CA 1.443 54.544 53.050 0.085 0.000 0.852 51 N CB -0.101 38.438 38.487 0.087 0.000 1.003 51 N HN 0.711 nan 8.380 nan 0.000 0.424 52 S N 0.415 116.189 115.700 0.123 0.000 2.368 52 S HA -0.118 4.362 4.470 0.016 0.000 0.224 52 S C 1.946 176.635 174.600 0.148 0.000 1.029 52 S CA 0.524 58.809 58.200 0.142 0.000 0.988 52 S CB -0.628 62.683 63.200 0.185 0.000 0.838 52 S HN 0.202 nan 8.310 nan 0.000 0.462 53 L N 1.993 123.298 121.223 0.136 0.000 2.051 53 L HA -0.082 4.267 4.340 0.016 0.000 0.214 53 L C 2.577 179.491 176.870 0.073 0.000 1.076 53 L CA 1.408 56.308 54.840 0.100 0.000 0.758 53 L CB -1.049 41.028 42.059 0.031 0.000 0.890 53 L HN 0.275 nan 8.230 nan 0.000 0.433 54 V N -0.649 119.325 119.914 0.099 0.000 2.231 54 V HA -0.367 3.762 4.120 0.016 0.000 0.248 54 V C 2.552 178.652 176.094 0.011 0.000 1.054 54 V CA 2.203 64.555 62.300 0.086 0.000 1.015 54 V CB -0.531 31.342 31.823 0.083 0.000 0.638 54 V HN 0.414 nan 8.190 nan 0.000 0.444 55 L N -0.249 120.989 121.223 0.025 0.000 1.989 55 L HA -0.214 4.136 4.340 0.016 0.000 0.211 55 L C 2.169 179.036 176.870 -0.005 0.000 1.071 55 L CA 1.846 56.674 54.840 -0.020 0.000 0.749 55 L CB -0.780 41.308 42.059 0.048 0.000 0.890 55 L HN 0.386 nan 8.230 nan 0.000 0.431 56 D N -0.377 120.134 120.400 0.185 0.000 2.392 56 D HA -0.036 4.614 4.640 0.016 0.000 0.228 56 D C 1.771 178.402 176.300 0.551 0.000 1.003 56 D CA 0.785 55.026 54.000 0.401 0.000 0.917 56 D CB 0.335 41.370 40.800 0.392 0.000 0.890 56 D HN 0.345 nan 8.370 nan 0.000 0.532 57 L N -0.805 120.528 121.223 0.184 0.000 2.948 57 L HA 0.109 4.459 4.340 0.016 0.000 0.259 57 L C 0.480 177.285 176.870 -0.109 0.000 1.136 57 L CA -0.089 54.829 54.840 0.130 0.000 0.959 57 L CB 1.010 43.056 42.059 -0.022 0.000 1.370 57 L HN -0.271 nan 8.230 nan 0.000 0.552 58 D N 1.105 121.202 120.400 -0.505 0.000 2.608 58 D HA 0.180 4.830 4.640 0.016 0.000 0.224 58 D C -1.030 174.802 176.300 -0.779 0.000 1.123 58 D CA 0.119 53.824 54.000 -0.491 0.000 1.030 58 D CB -0.402 40.188 40.800 -0.349 0.000 1.093 58 D HN -0.100 nan 8.370 nan 0.000 0.497 59 F N 0.992 120.982 119.950 0.065 0.000 2.561 59 F HA 0.332 4.869 4.527 0.017 0.000 0.313 59 F C -1.411 174.417 175.800 0.046 0.000 1.126 59 F CA -2.325 55.707 58.000 0.053 0.000 0.918 59 F CB 1.835 40.866 39.000 0.052 0.000 1.199 59 F HN -0.101 nan 8.300 nan 0.000 0.444 60 P HA -0.319 nan 4.420 nan 0.000 0.218 60 P C 1.536 178.910 177.300 0.125 0.000 1.152 60 P CA 2.583 65.758 63.100 0.125 0.000 0.857 60 P CB 0.101 31.863 31.700 0.102 0.000 0.787 61 A N 0.273 123.183 122.820 0.151 0.000 1.870 61 A HA -0.228 4.102 4.320 0.016 0.000 0.219 61 A C 2.099 179.753 177.584 0.118 0.000 1.224 61 A CA 2.696 54.802 52.037 0.115 0.000 0.650 61 A CB -1.750 17.303 19.000 0.088 0.000 0.836 61 A HN 0.322 nan 8.150 nan 0.000 0.454 62 L N -4.498 116.828 121.223 0.171 0.000 2.554 62 L HA 0.267 4.617 4.340 0.016 0.000 0.225 62 L C 2.086 179.018 176.870 0.103 0.000 1.104 62 L CA 0.653 55.575 54.840 0.137 0.000 0.866 62 L CB -0.454 41.709 42.059 0.173 0.000 1.047 62 L HN 0.213 nan 8.230 nan 0.000 0.468 63 R N 1.189 121.755 120.500 0.110 0.000 2.316 63 R HA -0.083 4.267 4.340 0.016 0.000 0.232 63 R C 1.902 178.239 176.300 0.062 0.000 1.137 63 R CA 0.803 56.950 56.100 0.077 0.000 1.012 63 R CB -0.063 30.282 30.300 0.074 0.000 0.859 63 R HN 0.450 nan 8.270 nan 0.000 0.474 64 K N 0.553 120.990 120.400 0.062 0.000 2.057 64 K HA -0.107 4.222 4.320 0.016 0.000 0.207 64 K C 0.909 177.532 176.600 0.039 0.000 1.049 64 K CA 0.369 56.684 56.287 0.047 0.000 0.931 64 K CB -0.586 31.941 32.500 0.046 0.000 0.714 64 K HN 0.142 nan 8.250 nan 0.000 0.440 65 N N 2.602 121.325 118.700 0.038 0.000 2.357 65 N HA -0.109 4.640 4.740 0.016 0.000 0.257 65 N C 0.801 176.328 175.510 0.028 0.000 1.250 65 N CA 0.567 53.633 53.050 0.026 0.000 0.862 65 N CB 0.954 39.449 38.487 0.014 0.000 1.066 65 N HN 0.075 nan 8.380 nan 0.000 0.468 66 K N 3.468 123.883 120.400 0.025 0.000 1.971 66 K HA -0.222 4.108 4.320 0.016 0.000 0.221 66 K C 1.284 177.910 176.600 0.043 0.000 1.050 66 K CA 1.587 57.893 56.287 0.032 0.000 0.967 66 K CB -0.099 32.417 32.500 0.026 0.000 0.733 66 K HN 0.580 nan 8.250 nan 0.000 0.445 67 N N 1.044 119.764 118.700 0.034 0.000 2.049 67 N HA -0.241 4.509 4.740 0.016 0.000 0.198 67 N C 1.960 177.511 175.510 0.070 0.000 1.030 67 N CA 1.871 54.950 53.050 0.050 0.000 0.870 67 N CB -0.597 37.894 38.487 0.006 0.000 1.045 67 N HN 0.301 nan 8.380 nan 0.000 0.434 68 I N 0.695 121.270 120.570 0.008 0.000 2.208 68 I HA -0.258 3.922 4.170 0.016 0.000 0.245 68 I C 2.055 178.222 176.117 0.082 0.000 1.097 68 I CA 1.272 62.561 61.300 -0.018 0.000 1.363 68 I CB -0.322 37.651 38.000 -0.046 0.000 1.051 68 I HN 0.090 nan 8.210 nan 0.000 0.413 69 D N 0.854 121.303 120.400 0.082 0.000 2.077 69 D HA -0.183 4.467 4.640 0.016 0.000 0.193 69 D C 1.951 178.330 176.300 0.131 0.000 0.989 69 D CA 1.520 55.576 54.000 0.094 0.000 0.831 69 D CB 0.016 40.856 40.800 0.066 0.000 0.979 69 D HN 0.204 nan 8.370 nan 0.000 0.449 70 N N 0.286 119.060 118.700 0.123 0.000 2.027 70 N HA -0.274 4.476 4.740 0.016 0.000 0.200 70 N C 1.889 177.502 175.510 0.171 0.000 1.042 70 N CA 1.156 54.276 53.050 0.117 0.000 0.871 70 N CB -1.163 37.385 38.487 0.102 0.000 1.063 70 N HN 0.313 nan 8.380 nan 0.000 0.438 71 F N 1.371 121.364 119.950 0.072 0.000 2.039 71 F HA -0.287 4.250 4.527 0.016 0.000 0.296 71 F C 2.221 178.125 175.800 0.173 0.000 1.119 71 F CA 1.494 59.578 58.000 0.141 0.000 1.211 71 F CB -0.385 38.668 39.000 0.089 0.000 0.956 71 F HN -0.050 nan 8.300 nan 0.000 0.496 72 L N 0.978 122.511 121.223 0.517 0.000 2.131 72 L HA -0.257 4.093 4.340 0.016 0.000 0.210 72 L C 2.066 179.031 176.870 0.158 0.000 1.092 72 L CA 1.741 56.791 54.840 0.350 0.000 0.759 72 L CB -1.088 41.107 42.059 0.227 0.000 0.903 72 L HN 0.332 nan 8.230 nan 0.000 0.435 73 N N -1.250 117.512 118.700 0.103 0.000 2.354 73 N HA -0.108 4.641 4.740 0.016 0.000 0.179 73 N C 1.846 177.344 175.510 -0.020 0.000 1.021 73 N CA 0.370 53.442 53.050 0.037 0.000 0.887 73 N CB -0.080 38.423 38.487 0.026 0.000 0.974 73 N HN 0.358 nan 8.380 nan 0.000 0.437 74 R N 0.859 121.322 120.500 -0.061 0.000 2.151 74 R HA -0.118 4.232 4.340 0.016 0.000 0.220 74 R C 1.959 178.106 176.300 -0.256 0.000 1.120 74 R CA 1.584 57.545 56.100 -0.231 0.000 0.882 74 R CB -0.467 29.595 30.300 -0.397 0.000 0.806 74 R HN 0.147 nan 8.270 nan 0.000 0.440 75 Y N 1.063 121.234 120.300 -0.215 0.000 2.256 75 Y HA -0.285 4.273 4.550 0.014 0.000 0.288 75 Y C 2.129 177.980 175.900 -0.081 0.000 1.155 75 Y CA 1.443 59.441 58.100 -0.171 0.000 1.203 75 Y CB -0.582 37.726 38.460 -0.253 0.000 0.980 75 Y HN 0.418 nan 8.280 nan 0.000 0.530 76 E N 1.018 121.269 120.200 0.086 0.000 2.786 76 E HA -0.476 3.884 4.350 0.016 0.000 0.237 76 E C 2.063 178.678 176.600 0.025 0.000 0.950 76 E CA 3.003 59.430 56.400 0.045 0.000 1.380 76 E CB -0.524 29.185 29.700 0.015 0.000 1.351 76 E HN 0.469 nan 8.360 nan 0.000 0.484 77 K N -0.610 119.788 120.400 -0.004 0.000 2.002 77 K HA -0.163 4.167 4.320 0.016 0.000 0.209 77 K C 2.283 178.882 176.600 -0.002 0.000 1.048 77 K CA 1.700 57.980 56.287 -0.011 0.000 0.930 77 K CB -0.526 31.955 32.500 -0.031 0.000 0.714 77 K HN 0.326 nan 8.250 nan 0.000 0.438 78 I N 1.131 121.700 120.570 -0.000 0.000 2.226 78 I HA -0.201 3.979 4.170 0.016 0.000 0.245 78 I C 1.860 177.996 176.117 0.032 0.000 1.100 78 I CA 1.123 62.430 61.300 0.012 0.000 1.374 78 I CB -0.236 37.774 38.000 0.016 0.000 1.057 78 I HN 0.097 nan 8.210 nan 0.000 0.413 79 V N 0.948 120.895 119.914 0.056 0.000 2.469 79 V HA -0.279 3.851 4.120 0.016 0.000 0.251 79 V C 2.561 178.672 176.094 0.028 0.000 1.064 79 V CA 1.592 63.923 62.300 0.053 0.000 1.066 79 V CB -0.917 30.949 31.823 0.072 0.000 0.667 79 V HN 0.342 nan 8.190 nan 0.000 0.461 80 K N 0.414 120.825 120.400 0.019 0.000 2.025 80 K HA -0.086 4.243 4.320 0.016 0.000 0.207 80 K C 2.037 178.635 176.600 -0.004 0.000 1.049 80 K CA 1.201 57.492 56.287 0.006 0.000 0.933 80 K CB -0.512 31.990 32.500 0.003 0.000 0.714 80 K HN 0.387 nan 8.250 nan 0.000 0.438 81 K N 0.545 120.942 120.400 -0.006 0.000 2.032 81 K HA -0.048 4.281 4.320 0.016 0.000 0.209 81 K C 2.211 178.799 176.600 -0.020 0.000 1.048 81 K CA 1.358 57.636 56.287 -0.015 0.000 0.927 81 K CB -0.296 32.195 32.500 -0.015 0.000 0.712 81 K HN 0.036 nan 8.250 nan 0.000 0.441 82 I N 0.557 121.121 120.570 -0.010 0.000 2.091 82 I HA -0.349 3.831 4.170 0.016 0.000 0.239 82 I C 2.614 178.717 176.117 -0.024 0.000 1.061 82 I CA 1.324 62.615 61.300 -0.015 0.000 1.317 82 I CB -0.347 37.656 38.000 0.004 0.000 1.031 82 I HN 0.185 nan 8.210 nan 0.000 0.401 83 R N 0.875 121.369 120.500 -0.010 0.000 2.174 83 R HA -0.212 4.138 4.340 0.016 0.000 0.253 83 R C 2.209 178.486 176.300 -0.039 0.000 1.165 83 R CA 1.810 57.902 56.100 -0.013 0.000 0.984 83 R CB -0.507 29.794 30.300 0.002 0.000 0.873 83 R HN 0.540 nan 8.270 nan 0.000 0.456 84 G N 0.065 108.840 108.800 -0.041 0.000 2.408 84 G HA2 -0.148 3.822 3.960 0.016 0.000 0.215 84 G HA3 -0.148 3.822 3.960 0.016 0.000 0.215 84 G C 1.397 176.249 174.900 -0.080 0.000 1.156 84 G CA 0.193 45.259 45.100 -0.056 0.000 0.793 84 G HN 0.211 nan 8.290 nan 0.000 0.535 85 L N -0.121 121.055 121.223 -0.078 0.000 2.179 85 L HA 0.098 4.447 4.340 0.016 0.000 0.208 85 L C 1.860 178.647 176.870 -0.139 0.000 1.096 85 L CA 0.274 55.055 54.840 -0.098 0.000 0.779 85 L CB -0.391 41.618 42.059 -0.083 0.000 0.922 85 L HN 0.272 nan 8.230 nan 0.000 0.443 86 Q N 0.013 119.731 119.800 -0.136 0.000 2.584 86 Q HA 0.149 4.498 4.340 0.016 0.000 0.218 86 Q C 0.118 175.965 176.000 -0.255 0.000 1.079 86 Q CA -0.303 55.392 55.803 -0.179 0.000 1.008 86 Q CB 0.461 29.129 28.738 -0.116 0.000 1.267 86 Q HN 0.122 nan 8.270 nan 0.000 0.586 87 M N 1.321 120.718 119.600 -0.339 0.000 2.251 87 M HA 0.069 4.558 4.480 0.016 0.000 0.343 87 M C -0.591 175.262 176.300 -0.744 0.000 1.245 87 M CA 1.216 56.157 55.300 -0.598 0.000 1.061 87 M CB -0.326 31.855 32.600 -0.698 0.000 1.723 87 M HN 0.345 nan 8.290 nan 0.000 0.449 88 K N 1.010 120.950 120.400 -0.767 0.000 2.501 88 K HA 0.508 4.838 4.320 0.016 0.000 0.252 88 K C 0.469 176.849 176.600 -0.367 0.000 0.934 88 K CA -0.455 55.539 56.287 -0.487 0.000 0.797 88 K CB 1.876 34.229 32.500 -0.245 0.000 1.270 88 K HN 0.664 nan 8.250 nan 0.000 0.431 89 A N 1.746 124.464 122.820 -0.169 0.000 1.984 89 A HA -0.330 4.000 4.320 0.016 0.000 0.224 89 A C 1.730 179.322 177.584 0.013 0.000 1.256 89 A CA 2.390 54.377 52.037 -0.083 0.000 0.679 89 A CB -0.544 18.375 19.000 -0.134 0.000 0.829 89 A HN 0.860 nan 8.150 nan 0.000 0.483 90 E N 0.089 120.252 120.200 -0.061 0.000 2.204 90 E HA -0.122 4.238 4.350 0.016 0.000 0.195 90 E C 1.265 177.805 176.600 -0.101 0.000 0.990 90 E CA 1.114 57.479 56.400 -0.058 0.000 0.821 90 E CB -0.305 29.352 29.700 -0.072 0.000 0.750 90 E HN 0.643 nan 8.360 nan 0.000 0.477 91 D N -0.909 119.367 120.400 -0.207 0.000 2.384 91 D HA -0.115 4.535 4.640 0.016 0.000 0.222 91 D C -0.247 175.682 176.300 -0.619 0.000 0.976 91 D CA 0.865 54.602 54.000 -0.438 0.000 0.915 91 D CB -0.048 40.339 40.800 -0.689 0.000 0.896 91 D HN 0.261 nan 8.370 nan 0.000 0.523 92 Y N -0.078 120.137 120.300 -0.141 0.000 2.570 92 Y HA 0.344 4.903 4.550 0.015 0.000 0.345 92 Y C 0.295 176.178 175.900 -0.028 0.000 1.014 92 Y CA -1.182 56.871 58.100 -0.078 0.000 1.063 92 Y CB 1.647 40.062 38.460 -0.075 0.000 1.272 92 Y HN -0.337 nan 8.280 nan 0.000 0.477 93 D N 0.918 121.418 120.400 0.165 0.000 2.248 93 D HA 0.365 5.015 4.640 0.016 0.000 0.246 93 D C -1.073 175.278 176.300 0.085 0.000 1.027 93 D CA -0.351 53.707 54.000 0.095 0.000 0.853 93 D CB 2.687 43.527 40.800 0.067 0.000 1.243 93 D HN 0.169 nan 8.370 nan 0.000 0.462 94 V N 3.183 123.125 119.914 0.046 0.000 2.368 94 V HA 0.011 4.141 4.120 0.016 0.000 0.266 94 V C 1.536 177.631 176.094 0.003 0.000 1.045 94 V CA -0.256 62.055 62.300 0.017 0.000 0.899 94 V CB 1.242 33.066 31.823 0.002 0.000 1.006 94 V HN 0.417 nan 8.190 nan 0.000 0.470 95 V N 4.662 124.567 119.914 -0.014 0.000 2.323 95 V HA -0.001 4.129 4.120 0.016 0.000 0.244 95 V C 0.705 176.779 176.094 -0.035 0.000 1.041 95 V CA 1.699 63.982 62.300 -0.027 0.000 1.025 95 V CB -0.773 31.017 31.823 -0.056 0.000 0.656 95 V HN 1.051 nan 8.190 nan 0.000 0.451 96 K N -2.158 118.207 120.400 -0.057 0.000 2.818 96 K HA 0.341 4.670 4.320 0.016 0.000 0.287 96 K C -1.663 174.898 176.600 -0.065 0.000 1.061 96 K CA -0.876 55.384 56.287 -0.046 0.000 0.858 96 K CB 1.415 33.899 32.500 -0.027 0.000 1.456 96 K HN -0.209 nan 8.250 nan 0.000 0.364 97 V N 2.682 122.572 119.914 -0.041 0.000 2.508 97 V HA 0.128 4.258 4.120 0.016 0.000 0.281 97 V C 1.091 177.164 176.094 -0.035 0.000 1.041 97 V CA 0.031 62.308 62.300 -0.039 0.000 1.016 97 V CB 0.238 32.049 31.823 -0.021 0.000 0.984 97 V HN 0.751 nan 8.190 nan 0.000 0.478 98 I N 1.478 122.009 120.570 -0.065 0.000 4.154 98 I HA 0.675 4.855 4.170 0.016 0.000 0.334 98 I C 0.809 176.951 176.117 0.040 0.000 1.371 98 I CA 0.099 61.349 61.300 -0.085 0.000 1.110 98 I CB 0.680 38.438 38.000 -0.403 0.000 1.085 98 I HN 0.584 nan 8.210 nan 0.000 0.398 99 G N 1.650 110.506 108.800 0.093 0.000 2.659 99 G HA2 0.587 4.556 3.960 0.016 0.000 0.291 99 G HA3 0.587 4.556 3.960 0.016 0.000 0.291 99 G C -1.691 173.359 174.900 0.251 0.000 1.379 99 G CA -0.683 44.557 45.100 0.233 0.000 1.254 99 G HN 0.204 nan 8.290 nan 0.000 0.590 100 R N 1.350 121.938 120.500 0.146 0.000 2.854 100 R HA 0.891 5.241 4.340 0.016 0.000 0.271 100 R C 0.237 176.347 176.300 -0.317 0.000 0.994 100 R CA 0.189 56.194 56.100 -0.158 0.000 0.945 100 R CB 2.200 32.415 30.300 -0.141 0.000 1.194 100 R HN 1.299 nan 8.270 nan 0.000 0.476 101 G N 0.284 108.541 108.800 -0.905 0.000 2.336 101 G HA2 0.343 4.312 3.960 0.016 0.000 0.286 101 G HA3 0.343 4.312 3.960 0.016 0.000 0.286 101 G C -1.497 173.058 174.900 -0.575 0.000 1.269 101 G CA -0.411 44.396 45.100 -0.488 0.000 0.873 101 G HN 0.691 nan 8.290 nan 0.000 0.494 102 A N 0.163 122.896 122.820 -0.145 0.000 2.729 102 A HA 0.532 4.862 4.320 0.016 0.000 0.291 102 A C 0.476 178.154 177.584 0.156 0.000 1.574 102 A CA 1.698 53.730 52.037 -0.009 0.000 1.194 102 A CB -1.615 17.434 19.000 0.082 0.000 1.047 102 A HN 1.952 nan 8.150 nan 0.000 0.578 103 F N -1.822 118.144 119.950 0.026 0.000 1.714 103 F HA 0.418 4.955 4.527 0.016 0.000 0.258 103 F C 0.726 176.521 175.800 -0.008 0.000 1.248 103 F CA 0.208 58.217 58.000 0.015 0.000 1.281 103 F CB -0.428 38.582 39.000 0.017 0.000 2.006 103 F HN 0.982 nan 8.300 nan 0.000 0.134 104 G N 0.377 108.922 108.800 -0.425 0.000 2.419 104 G HA2 0.415 4.385 3.960 0.016 0.000 0.061 104 G HA3 0.415 4.385 3.960 0.016 0.000 0.061 104 G C -1.627 172.988 174.900 -0.475 0.000 0.907 104 G CA 0.142 45.094 45.100 -0.247 0.000 1.174 104 G HN 0.524 nan 8.290 nan 0.000 0.468 105 E N -1.125 119.057 120.200 -0.029 0.000 2.380 105 E HA 0.523 4.883 4.350 0.016 0.000 0.281 105 E C -1.739 174.982 176.600 0.201 0.000 0.999 105 E CA -0.632 55.795 56.400 0.044 0.000 0.800 105 E CB 2.884 32.528 29.700 -0.094 0.000 1.228 105 E HN 0.433 nan 8.360 nan 0.000 0.436 106 V N 3.124 123.157 119.914 0.198 0.000 2.448 106 V HA 0.383 4.513 4.120 0.016 0.000 0.295 106 V C -0.562 175.528 176.094 -0.007 0.000 1.025 106 V CA -0.780 61.570 62.300 0.083 0.000 0.859 106 V CB 1.383 33.252 31.823 0.078 0.000 0.988 106 V HN 0.571 nan 8.190 nan 0.000 0.431 107 Q N 3.763 123.535 119.800 -0.046 0.000 2.365 107 Q HA 0.709 5.059 4.340 0.016 0.000 0.269 107 Q C -1.172 174.754 176.000 -0.122 0.000 1.061 107 Q CA -1.131 54.623 55.803 -0.081 0.000 0.816 107 Q CB 2.775 31.476 28.738 -0.061 0.000 1.325 107 Q HN 0.498 nan 8.270 nan 0.000 0.446 108 L N 3.254 124.363 121.223 -0.190 0.000 2.361 108 L HA 0.284 4.633 4.340 0.016 0.000 0.278 108 L C -0.736 176.062 176.870 -0.121 0.000 1.113 108 L CA 0.066 54.746 54.840 -0.267 0.000 0.849 108 L CB 0.947 42.769 42.059 -0.396 0.000 1.155 108 L HN 0.622 nan 8.230 nan 0.000 0.452 109 V N 3.102 122.990 119.914 -0.043 0.000 2.914 109 V HA 0.696 4.826 4.120 0.016 0.000 0.314 109 V C -0.436 175.777 176.094 0.199 0.000 1.084 109 V CA -1.127 61.220 62.300 0.079 0.000 0.963 109 V CB 1.861 33.730 31.823 0.077 0.000 1.025 109 V HN 0.782 nan 8.190 nan 0.000 0.432 110 R N 1.458 122.099 120.500 0.235 0.000 2.360 110 R HA 0.365 4.714 4.340 0.016 0.000 0.318 110 R C -0.535 175.968 176.300 0.338 0.000 0.950 110 R CA -0.659 55.607 56.100 0.276 0.000 0.837 110 R CB 0.628 31.017 30.300 0.148 0.000 1.165 110 R HN 1.058 nan 8.270 nan 0.000 0.458 111 H N 4.240 123.500 119.070 0.317 0.000 3.145 111 H HA -0.030 4.535 4.556 0.015 0.000 0.288 111 H C 0.281 175.565 175.328 -0.072 0.000 0.969 111 H CA 1.038 57.074 56.048 -0.021 0.000 1.444 111 H CB 0.725 30.511 29.762 0.040 0.000 1.500 111 H HN 0.660 nan 8.280 nan 0.000 0.552 112 K N 3.695 124.198 120.400 0.173 0.000 2.009 112 K HA -0.172 4.157 4.320 0.016 0.000 0.210 112 K C 2.097 178.713 176.600 0.027 0.000 1.049 112 K CA 1.764 58.094 56.287 0.072 0.000 0.929 112 K CB 0.037 32.532 32.500 -0.009 0.000 0.714 112 K HN 0.660 nan 8.250 nan 0.000 0.440 113 A N 0.909 123.724 122.820 -0.008 0.000 1.855 113 A HA -0.166 4.164 4.320 0.016 0.000 0.215 113 A C 2.094 179.519 177.584 -0.266 0.000 1.191 113 A CA 2.206 54.142 52.037 -0.168 0.000 0.613 113 A CB -0.791 18.097 19.000 -0.187 0.000 0.829 113 A HN 0.425 nan 8.150 nan 0.000 0.442 114 S N -2.464 112.913 115.700 -0.538 0.000 2.561 114 S HA -0.049 4.431 4.470 0.016 0.000 0.225 114 S C 0.987 175.526 174.600 -0.103 0.000 0.977 114 S CA 1.147 59.158 58.200 -0.316 0.000 0.926 114 S CB -0.070 62.916 63.200 -0.358 0.000 0.769 114 S HN 0.451 nan 8.310 nan 0.000 0.533 115 Q N -0.406 119.368 119.800 -0.043 0.000 2.284 115 Q HA -0.183 4.167 4.340 0.016 0.000 0.205 115 Q C -0.456 175.587 176.000 0.072 0.000 0.682 115 Q CA 1.589 57.406 55.803 0.023 0.000 1.401 115 Q CB -1.674 27.062 28.738 -0.003 0.000 1.643 115 Q HN 0.774 nan 8.270 nan 0.000 0.717 116 K N -0.252 120.227 120.400 0.132 0.000 2.090 116 K HA 0.552 4.882 4.320 0.016 0.000 0.250 116 K C 0.035 176.750 176.600 0.191 0.000 1.004 116 K CA -0.479 55.877 56.287 0.116 0.000 0.919 116 K CB 1.361 33.903 32.500 0.070 0.000 1.045 116 K HN -0.158 nan 8.250 nan 0.000 0.471 117 V N 2.787 122.636 119.914 -0.108 0.000 2.417 117 V HA 0.372 4.502 4.120 0.016 0.000 0.291 117 V C -1.233 174.719 176.094 -0.236 0.000 1.024 117 V CA -0.531 61.752 62.300 -0.028 0.000 0.861 117 V CB 0.466 32.285 31.823 -0.007 0.000 0.985 117 V HN 0.593 nan 8.190 nan 0.000 0.436 118 Y N 2.131 122.513 120.300 0.138 0.000 2.634 118 Y HA 0.795 5.355 4.550 0.017 0.000 0.340 118 Y C 0.280 176.211 175.900 0.050 0.000 1.058 118 Y CA -1.130 57.076 58.100 0.177 0.000 1.081 118 Y CB 1.940 40.539 38.460 0.232 0.000 1.295 118 Y HN 0.613 nan 8.280 nan 0.000 0.487 119 A N 2.065 125.046 122.820 0.268 0.000 2.305 119 A HA 0.746 5.076 4.320 0.016 0.000 0.322 119 A C -0.954 176.679 177.584 0.081 0.000 1.187 119 A CA -0.605 51.497 52.037 0.109 0.000 0.825 119 A CB 0.785 19.875 19.000 0.150 0.000 1.164 119 A HN 0.798 nan 8.150 nan 0.000 0.498 120 M N 2.677 122.273 119.600 -0.006 0.000 2.321 120 M HA 0.401 4.891 4.480 0.016 0.000 0.315 120 M C -0.628 175.651 176.300 -0.035 0.000 1.052 120 M CA -0.383 54.886 55.300 -0.051 0.000 0.936 120 M CB 1.451 33.970 32.600 -0.136 0.000 1.639 120 M HN 0.691 nan 8.290 nan 0.000 0.433 121 K N 3.799 124.181 120.400 -0.031 0.000 2.156 121 K HA 0.560 4.890 4.320 0.016 0.000 0.271 121 K C -1.768 174.767 176.600 -0.110 0.000 0.995 121 K CA -0.644 55.632 56.287 -0.019 0.000 0.890 121 K CB 1.080 33.587 32.500 0.011 0.000 1.073 121 K HN 0.574 nan 8.250 nan 0.000 0.454 122 L N 5.095 126.235 121.223 -0.138 0.000 2.325 122 L HA 0.444 4.794 4.340 0.016 0.000 0.281 122 L C -0.697 176.076 176.870 -0.161 0.000 1.004 122 L CA -0.257 54.377 54.840 -0.343 0.000 0.823 122 L CB 1.410 43.178 42.059 -0.485 0.000 1.236 122 L HN 0.462 nan 8.230 nan 0.000 0.415 123 L N 1.839 122.950 121.223 -0.188 0.000 2.322 123 L HA 0.456 4.806 4.340 0.016 0.000 0.281 123 L C 0.440 177.197 176.870 -0.189 0.000 1.014 123 L CA -0.573 54.192 54.840 -0.124 0.000 0.815 123 L CB 1.978 43.942 42.059 -0.158 0.000 1.247 123 L HN 0.559 nan 8.230 nan 0.000 0.421 124 S N 2.373 117.919 115.700 -0.257 0.000 2.509 124 S HA 0.049 4.529 4.470 0.016 0.000 0.287 124 S C 1.196 175.537 174.600 -0.432 0.000 1.248 124 S CA -0.232 57.608 58.200 -0.599 0.000 1.089 124 S CB 0.360 63.128 63.200 -0.720 0.000 0.900 124 S HN 0.607 nan 8.310 nan 0.000 0.496 125 K N 3.819 123.872 120.400 -0.578 0.000 2.009 125 K HA -0.135 4.195 4.320 0.016 0.000 0.210 125 K C 1.810 178.385 176.600 -0.043 0.000 1.049 125 K CA 1.867 57.918 56.287 -0.393 0.000 0.929 125 K CB -0.451 31.542 32.500 -0.845 0.000 0.714 125 K HN 0.852 nan 8.250 nan 0.000 0.440 126 F N 2.255 122.098 119.950 -0.177 0.000 2.027 126 F HA -0.261 4.276 4.527 0.017 0.000 0.297 126 F C 2.108 177.893 175.800 -0.024 0.000 1.129 126 F CA 1.635 59.583 58.000 -0.087 0.000 1.195 126 F CB -1.482 37.449 39.000 -0.115 0.000 0.960 126 F HN 0.037 nan 8.300 nan 0.000 0.485 127 E N 0.447 120.941 120.200 0.490 0.000 2.028 127 E HA -0.326 4.034 4.350 0.016 0.000 0.217 127 E C 2.173 178.881 176.600 0.180 0.000 1.039 127 E CA 2.317 58.885 56.400 0.280 0.000 0.882 127 E CB -0.705 29.093 29.700 0.164 0.000 0.794 127 E HN 0.319 nan 8.360 nan 0.000 0.488 128 M N -0.555 119.132 119.600 0.146 0.000 2.270 128 M HA -0.269 4.221 4.480 0.016 0.000 0.246 128 M C 1.658 178.067 176.300 0.181 0.000 1.040 128 M CA 1.859 57.271 55.300 0.185 0.000 1.037 128 M CB -0.651 32.090 32.600 0.234 0.000 1.369 128 M HN 0.415 nan 8.290 nan 0.000 0.402 129 I N -1.236 119.437 120.570 0.172 0.000 2.962 129 I HA -0.111 4.069 4.170 0.016 0.000 0.246 129 I C 2.115 178.274 176.117 0.070 0.000 1.091 129 I CA 1.405 62.761 61.300 0.093 0.000 1.469 129 I CB -1.707 36.332 38.000 0.065 0.000 1.324 129 I HN 0.384 nan 8.210 nan 0.000 0.461 130 K N 1.891 122.343 120.400 0.087 0.000 2.020 130 K HA -0.194 4.136 4.320 0.016 0.000 0.212 130 K C 2.164 178.786 176.600 0.036 0.000 1.050 130 K CA 1.601 57.919 56.287 0.051 0.000 0.929 130 K CB -0.282 32.249 32.500 0.051 0.000 0.714 130 K HN 0.228 nan 8.250 nan 0.000 0.443 131 R N 0.912 121.446 120.500 0.057 0.000 2.056 131 R HA 0.042 4.392 4.340 0.016 0.000 0.220 131 R C 1.158 177.482 176.300 0.040 0.000 1.187 131 R CA 0.735 56.861 56.100 0.043 0.000 0.932 131 R CB -0.650 29.684 30.300 0.056 0.000 0.821 131 R HN 0.108 nan 8.270 nan 0.000 0.449 132 S N 1.327 117.062 115.700 0.059 0.000 2.506 132 S HA -0.063 4.417 4.470 0.016 0.000 0.291 132 S C 0.241 174.849 174.600 0.014 0.000 1.230 132 S CA -0.163 58.064 58.200 0.044 0.000 1.107 132 S CB 0.315 63.556 63.200 0.068 0.000 0.942 132 S HN 0.161 nan 8.310 nan 0.000 0.502 133 D N 2.895 123.285 120.400 -0.018 0.000 2.271 133 D HA 0.111 4.761 4.640 0.016 0.000 0.206 133 D C 0.189 176.423 176.300 -0.110 0.000 0.967 133 D CA 0.618 54.582 54.000 -0.061 0.000 0.867 133 D CB 0.347 41.112 40.800 -0.058 0.000 0.960 133 D HN 0.460 nan 8.370 nan 0.000 0.509 134 S N -0.220 115.437 115.700 -0.071 0.000 2.139 134 S HA 0.610 5.090 4.470 0.016 0.000 0.183 134 S C -0.207 174.381 174.600 -0.019 0.000 1.473 134 S CA -0.458 57.692 58.200 -0.083 0.000 1.263 134 S CB 1.380 64.539 63.200 -0.069 0.000 1.170 134 S HN 0.222 nan 8.310 nan 0.000 0.430 135 A N 1.194 124.024 122.820 0.016 0.000 3.253 135 A HA 0.487 4.817 4.320 0.016 0.000 0.290 135 A C -0.411 177.254 177.584 0.134 0.000 0.950 135 A CA -0.411 51.674 52.037 0.080 0.000 0.986 135 A CB -0.151 18.910 19.000 0.102 0.000 1.104 135 A HN 0.404 nan 8.150 nan 0.000 0.481 136 F N 2.930 122.806 119.950 -0.124 0.000 2.531 136 F HA 0.150 4.688 4.527 0.018 0.000 0.340 136 F C 1.243 176.939 175.800 -0.172 0.000 1.247 136 F CA -0.913 56.935 58.000 -0.253 0.000 1.027 136 F CB -0.649 38.275 39.000 -0.126 0.000 1.241 136 F HN 0.619 nan 8.300 nan 0.000 0.622 137 F N 2.400 122.322 119.950 -0.048 0.000 2.161 137 F HA -0.183 4.353 4.527 0.015 0.000 0.300 137 F C 1.861 177.558 175.800 -0.173 0.000 1.089 137 F CA 0.545 58.464 58.000 -0.134 0.000 1.282 137 F CB -1.536 37.327 39.000 -0.230 0.000 1.010 137 F HN 0.350 nan 8.300 nan 0.000 0.485 138 W N 1.347 122.339 121.300 -0.514 0.000 2.302 138 W HA -0.231 4.438 4.660 0.015 0.000 0.320 138 W C 2.570 178.932 176.519 -0.261 0.000 1.241 138 W CA 1.220 58.279 57.345 -0.478 0.000 1.264 138 W CB -0.304 28.419 29.460 -1.229 0.000 1.154 138 W HN 0.008 nan 8.180 nan 0.000 0.483 139 E N 0.179 120.404 120.200 0.041 0.000 2.031 139 E HA -0.247 4.113 4.350 0.016 0.000 0.193 139 E C 1.779 178.405 176.600 0.043 0.000 0.994 139 E CA 1.686 58.139 56.400 0.088 0.000 0.800 139 E CB -0.833 28.966 29.700 0.164 0.000 0.752 139 E HN 0.469 nan 8.360 nan 0.000 0.447 140 E N 1.069 121.324 120.200 0.091 0.000 2.049 140 E HA -0.258 4.102 4.350 0.016 0.000 0.198 140 E C 2.282 178.830 176.600 -0.087 0.000 1.007 140 E CA 1.591 58.036 56.400 0.075 0.000 0.809 140 E CB -0.048 29.771 29.700 0.198 0.000 0.749 140 E HN 0.065 nan 8.360 nan 0.000 0.450 141 R N 0.292 120.779 120.500 -0.022 0.000 2.115 141 R HA -0.231 4.119 4.340 0.016 0.000 0.239 141 R C 1.818 177.888 176.300 -0.384 0.000 1.133 141 R CA 2.445 58.435 56.100 -0.184 0.000 0.935 141 R CB -0.397 29.868 30.300 -0.058 0.000 0.853 141 R HN 0.237 nan 8.270 nan 0.000 0.433 142 D N 0.601 120.865 120.400 -0.227 0.000 2.092 142 D HA -0.180 4.470 4.640 0.016 0.000 0.193 142 D C 1.997 178.105 176.300 -0.320 0.000 0.994 142 D CA 1.523 55.379 54.000 -0.240 0.000 0.828 142 D CB -0.312 40.520 40.800 0.054 0.000 0.963 142 D HN 0.264 nan 8.370 nan 0.000 0.450 143 I N 0.929 121.318 120.570 -0.301 0.000 2.087 143 I HA -0.286 3.894 4.170 0.016 0.000 0.240 143 I C 2.426 178.239 176.117 -0.507 0.000 1.054 143 I CA 1.421 62.460 61.300 -0.435 0.000 1.311 143 I CB -1.197 36.328 38.000 -0.792 0.000 1.024 143 I HN 0.125 nan 8.210 nan 0.000 0.402 144 M N 0.591 119.857 119.600 -0.557 0.000 2.200 144 M HA -0.039 4.450 4.480 0.016 0.000 0.265 144 M C 2.605 178.632 176.300 -0.455 0.000 1.066 144 M CA 1.655 56.694 55.300 -0.435 0.000 1.127 144 M CB -0.837 31.577 32.600 -0.310 0.000 1.379 144 M HN 0.251 nan 8.290 nan 0.000 0.420 145 A N 1.011 123.402 122.820 -0.715 0.000 1.865 145 A HA -0.126 4.204 4.320 0.016 0.000 0.217 145 A C 1.322 178.451 177.584 -0.758 0.000 1.191 145 A CA 1.711 53.091 52.037 -1.094 0.000 0.623 145 A CB -0.666 16.989 19.000 -2.242 0.000 0.826 145 A HN 0.529 nan 8.150 nan 0.000 0.444 146 F N -1.737 118.097 119.950 -0.194 0.000 2.735 146 F HA 0.536 5.072 4.527 0.015 0.000 0.308 146 F C 1.892 177.639 175.800 -0.087 0.000 1.112 146 F CA -0.539 57.396 58.000 -0.109 0.000 1.235 146 F CB -0.468 38.474 39.000 -0.096 0.000 1.027 146 F HN 0.211 nan 8.300 nan 0.000 0.528 147 A N 0.489 123.301 122.820 -0.014 0.000 1.929 147 A HA -0.122 4.208 4.320 0.016 0.000 0.216 147 A C 1.359 178.962 177.584 0.031 0.000 1.176 147 A CA 1.084 53.118 52.037 -0.005 0.000 0.628 147 A CB -0.719 18.240 19.000 -0.068 0.000 0.816 147 A HN 0.426 nan 8.150 nan 0.000 0.444 148 N N -0.895 117.817 118.700 0.021 0.000 2.688 148 N HA -0.172 4.578 4.740 0.016 0.000 0.258 148 N C -0.444 175.078 175.510 0.020 0.000 1.016 148 N CA 0.946 54.015 53.050 0.032 0.000 0.747 148 N CB -1.314 37.210 38.487 0.062 0.000 0.895 148 N HN 0.486 nan 8.380 nan 0.000 0.543 149 S N 0.370 116.077 115.700 0.012 0.000 2.538 149 S HA 0.616 5.096 4.470 0.016 0.000 0.288 149 S C -1.822 172.755 174.600 -0.039 0.000 1.108 149 S CA -1.277 56.929 58.200 0.009 0.000 0.971 149 S CB 1.677 64.931 63.200 0.091 0.000 1.041 149 S HN 0.174 nan 8.310 nan 0.000 0.483 150 P HA -0.010 nan 4.420 nan 0.000 0.231 150 P C 0.315 177.443 177.300 -0.287 0.000 1.158 150 P CA 0.818 63.728 63.100 -0.316 0.000 0.763 150 P CB -0.122 31.243 31.700 -0.557 0.000 0.805 151 W N -0.413 120.904 121.300 0.028 0.000 3.278 151 W HA 0.218 4.888 4.660 0.017 0.000 0.308 151 W C 0.006 176.560 176.519 0.058 0.000 1.253 151 W CA -0.365 56.998 57.345 0.029 0.000 1.759 151 W CB 0.802 30.273 29.460 0.017 0.000 1.093 151 W HN -0.362 nan 8.180 nan 0.000 0.648 152 V N 1.159 121.233 119.914 0.266 0.000 2.524 152 V HA 0.167 4.297 4.120 0.016 0.000 0.297 152 V C 0.235 176.419 176.094 0.149 0.000 1.035 152 V CA -1.192 61.261 62.300 0.253 0.000 0.867 152 V CB 1.499 33.410 31.823 0.147 0.000 1.004 152 V HN -0.318 nan 8.190 nan 0.000 0.426 153 V N 4.397 124.422 119.914 0.184 0.000 2.814 153 V HA 0.025 4.155 4.120 0.016 0.000 0.307 153 V C 0.419 176.502 176.094 -0.019 0.000 1.089 153 V CA 0.541 62.894 62.300 0.089 0.000 1.212 153 V CB 0.884 32.778 31.823 0.118 0.000 0.912 153 V HN 0.925 nan 8.190 nan 0.000 0.497 154 Q N 2.399 122.117 119.800 -0.138 0.000 2.309 154 Q HA 0.559 4.909 4.340 0.016 0.000 0.264 154 Q C -1.290 174.383 176.000 -0.545 0.000 1.008 154 Q CA -0.973 54.640 55.803 -0.317 0.000 0.853 154 Q CB 1.961 30.498 28.738 -0.335 0.000 1.314 154 Q HN 0.631 nan 8.270 nan 0.000 0.448 155 L N 3.339 124.284 121.223 -0.463 0.000 2.280 155 L HA 0.316 4.665 4.340 0.016 0.000 0.287 155 L C -0.774 175.946 176.870 -0.250 0.000 1.023 155 L CA 0.230 54.869 54.840 -0.336 0.000 0.819 155 L CB 0.569 42.472 42.059 -0.259 0.000 1.212 155 L HN 0.704 nan 8.230 nan 0.000 0.420 156 F N 3.184 123.239 119.950 0.174 0.000 2.473 156 F HA 0.226 4.761 4.527 0.014 0.000 0.294 156 F C 1.025 176.904 175.800 0.131 0.000 1.103 156 F CA -0.120 57.983 58.000 0.170 0.000 1.442 156 F CB -0.212 38.906 39.000 0.195 0.000 1.097 156 F HN 0.641 nan 8.300 nan 0.000 0.547 157 C N -1.450 118.041 119.300 0.318 0.000 3.289 157 C HA 0.845 5.315 4.460 0.016 0.000 0.354 157 C C -0.799 174.364 174.990 0.289 0.000 1.201 157 C CA -1.611 57.577 59.018 0.283 0.000 1.199 157 C CB 0.623 28.525 27.740 0.270 0.000 1.511 157 C HN 0.389 nan 8.230 nan 0.000 0.506 158 A N 1.729 124.721 122.820 0.287 0.000 2.355 158 A HA 1.030 5.360 4.320 0.016 0.000 0.317 158 A C -0.882 176.905 177.584 0.338 0.000 1.094 158 A CA -0.449 51.653 52.037 0.108 0.000 0.764 158 A CB 0.840 19.617 19.000 -0.372 0.000 1.230 158 A HN 1.972 nan 8.150 nan 0.000 0.448 159 F N -0.234 119.882 119.950 0.276 0.000 2.643 159 F HA 0.756 5.293 4.527 0.016 0.000 0.314 159 F C -0.258 175.801 175.800 0.433 0.000 1.096 159 F CA -1.015 57.158 58.000 0.290 0.000 0.953 159 F CB 1.272 40.344 39.000 0.121 0.000 1.345 159 F HN 0.705 nan 8.300 nan 0.000 0.468 160 Q N 0.569 120.655 119.800 0.476 0.000 2.333 160 Q HA 0.739 5.089 4.340 0.016 0.000 0.266 160 Q C -1.827 174.375 176.000 0.335 0.000 1.053 160 Q CA -0.811 55.176 55.803 0.305 0.000 0.890 160 Q CB 2.733 31.518 28.738 0.079 0.000 1.337 160 Q HN 0.805 nan 8.270 nan 0.000 0.474 161 D N -1.092 119.459 120.400 0.252 0.000 2.837 161 D HA 0.086 4.736 4.640 0.016 0.000 0.294 161 D C 0.288 176.599 176.300 0.018 0.000 1.158 161 D CA -0.187 53.916 54.000 0.171 0.000 1.073 161 D CB 0.047 40.997 40.800 0.251 0.000 1.419 161 D HN 0.582 nan 8.370 nan 0.000 0.584 162 D N 0.133 120.540 120.400 0.010 0.000 2.133 162 D HA -0.226 4.424 4.640 0.016 0.000 0.195 162 D C 1.239 177.426 176.300 -0.187 0.000 0.997 162 D CA 1.392 55.354 54.000 -0.063 0.000 0.840 162 D CB -0.095 40.700 40.800 -0.009 0.000 0.947 162 D HN 0.208 nan 8.370 nan 0.000 0.452 163 K N -1.367 118.918 120.400 -0.192 0.000 2.284 163 K HA 0.163 4.493 4.320 0.016 0.000 0.198 163 K C -0.258 175.823 176.600 -0.865 0.000 1.048 163 K CA 0.347 56.327 56.287 -0.513 0.000 0.987 163 K CB 0.289 32.467 32.500 -0.537 0.000 0.800 163 K HN 0.180 nan 8.250 nan 0.000 0.486 164 Y N -0.606 119.464 120.300 -0.384 0.000 2.524 164 Y HA 0.408 4.967 4.550 0.016 0.000 0.347 164 Y C -0.555 174.984 175.900 -0.602 0.000 1.005 164 Y CA -1.212 56.548 58.100 -0.568 0.000 1.025 164 Y CB 1.416 39.429 38.460 -0.745 0.000 1.275 164 Y HN -0.299 nan 8.280 nan 0.000 0.460 165 L N 2.855 123.760 121.223 -0.529 0.000 2.343 165 L HA 0.493 4.843 4.340 0.016 0.000 0.275 165 L C -1.337 175.191 176.870 -0.570 0.000 1.056 165 L CA -0.834 53.673 54.840 -0.555 0.000 0.804 165 L CB 0.967 42.486 42.059 -0.899 0.000 1.203 165 L HN 0.591 nan 8.230 nan 0.000 0.440 166 Y N 2.070 122.200 120.300 -0.284 0.000 2.406 166 Y HA 0.528 5.088 4.550 0.017 0.000 0.340 166 Y C -0.169 175.513 175.900 -0.363 0.000 0.975 166 Y CA -0.765 57.041 58.100 -0.490 0.000 1.056 166 Y CB 2.141 39.890 38.460 -1.185 0.000 1.210 166 Y HN 0.365 nan 8.280 nan 0.000 0.448 167 M N 4.229 123.781 119.600 -0.079 0.000 2.190 167 M HA 0.475 4.965 4.480 0.016 0.000 0.312 167 M C -1.383 174.889 176.300 -0.047 0.000 0.990 167 M CA -0.965 54.314 55.300 -0.036 0.000 0.927 167 M CB 1.882 34.496 32.600 0.023 0.000 1.571 167 M HN 0.260 nan 8.290 nan 0.000 0.427 168 V N 5.725 125.632 119.914 -0.012 0.000 2.364 168 V HA 0.533 4.663 4.120 0.016 0.000 0.272 168 V C -0.102 176.073 176.094 0.135 0.000 1.036 168 V CA -0.089 62.229 62.300 0.030 0.000 0.880 168 V CB 0.954 32.773 31.823 -0.006 0.000 0.991 168 V HN 0.904 nan 8.190 nan 0.000 0.460 169 M N 3.331 123.040 119.600 0.181 0.000 2.631 169 M HA 0.552 5.042 4.480 0.016 0.000 0.288 169 M C -0.443 176.023 176.300 0.277 0.000 1.260 169 M CA -0.896 54.457 55.300 0.088 0.000 0.842 169 M CB 1.982 34.594 32.600 0.020 0.000 1.743 169 M HN 0.614 nan 8.290 nan 0.000 0.461 170 E N 0.786 121.084 120.200 0.162 0.000 2.480 170 E HA -0.030 4.330 4.350 0.016 0.000 0.258 170 E C -1.183 175.583 176.600 0.276 0.000 0.984 170 E CA -0.253 56.338 56.400 0.318 0.000 0.930 170 E CB 0.186 30.027 29.700 0.234 0.000 0.936 170 E HN 0.520 nan 8.360 nan 0.000 0.466 171 Y N 4.673 125.047 120.300 0.124 0.000 2.650 171 Y HA -0.022 4.538 4.550 0.016 0.000 0.331 171 Y C -0.282 175.672 175.900 0.091 0.000 1.165 171 Y CA -0.581 57.565 58.100 0.077 0.000 1.473 171 Y CB 0.450 38.934 38.460 0.041 0.000 1.224 171 Y HN 0.507 nan 8.280 nan 0.000 0.533 172 M N 10.447 129.993 119.600 -0.091 0.000 2.289 172 M HA 0.209 4.699 4.480 0.016 0.000 0.354 172 M C -1.931 174.179 176.300 -0.318 0.000 1.210 172 M CA -2.003 53.205 55.300 -0.153 0.000 1.174 172 M CB 0.815 33.451 32.600 0.061 0.000 1.297 172 M HN 0.412 nan 8.290 nan 0.000 0.423 173 P HA 0.007 nan 4.420 nan 0.000 0.230 173 P C 1.412 178.649 177.300 -0.105 0.000 1.158 173 P CA 0.723 63.524 63.100 -0.498 0.000 0.769 173 P CB 0.198 31.638 31.700 -0.434 0.000 0.807 174 G N -0.736 107.987 108.800 -0.128 0.000 2.534 174 G HA2 0.258 4.227 3.960 0.016 0.000 0.217 174 G HA3 0.258 4.227 3.960 0.016 0.000 0.217 174 G C 0.827 175.559 174.900 -0.281 0.000 1.128 174 G CA 0.455 45.469 45.100 -0.143 0.000 0.784 174 G HN 0.570 nan 8.290 nan 0.000 0.542 175 G N 0.330 108.851 108.800 -0.465 0.000 2.828 175 G HA2 0.042 4.011 3.960 0.016 0.000 0.463 175 G HA3 0.042 4.011 3.960 0.016 0.000 0.463 175 G C -0.371 174.381 174.900 -0.246 0.000 1.394 175 G CA -0.026 44.630 45.100 -0.739 0.000 0.862 175 G HN 0.820 nan 8.290 nan 0.000 0.540 176 D N -1.100 119.200 120.400 -0.167 0.000 2.432 176 D HA 0.540 5.190 4.640 0.016 0.000 0.258 176 D C 1.658 177.909 176.300 -0.082 0.000 1.146 176 D CA -0.757 53.200 54.000 -0.072 0.000 1.015 176 D CB 0.493 41.284 40.800 -0.015 0.000 1.107 176 D HN 0.370 nan 8.370 nan 0.000 0.529 177 L N 0.140 121.324 121.223 -0.065 0.000 2.141 177 L HA -0.108 4.242 4.340 0.016 0.000 0.209 177 L C 2.255 179.138 176.870 0.021 0.000 1.094 177 L CA 0.800 55.613 54.840 -0.046 0.000 0.763 177 L CB -0.281 41.797 42.059 0.032 0.000 0.908 177 L HN 0.413 nan 8.230 nan 0.000 0.437 178 V N -0.456 119.483 119.914 0.042 0.000 2.255 178 V HA -0.344 3.785 4.120 0.016 0.000 0.247 178 V C 2.338 178.465 176.094 0.055 0.000 1.051 178 V CA 2.212 64.556 62.300 0.073 0.000 1.018 178 V CB -1.001 30.870 31.823 0.080 0.000 0.641 178 V HN 0.613 nan 8.190 nan 0.000 0.445 179 N N 0.521 119.235 118.700 0.023 0.000 2.036 179 N HA -0.224 4.526 4.740 0.016 0.000 0.195 179 N C 2.056 177.601 175.510 0.058 0.000 1.037 179 N CA 2.267 55.326 53.050 0.014 0.000 0.855 179 N CB -0.125 38.328 38.487 -0.057 0.000 1.033 179 N HN 0.504 nan 8.380 nan 0.000 0.423 180 L N 1.017 122.263 121.223 0.038 0.000 1.956 180 L HA -0.204 4.146 4.340 0.016 0.000 0.216 180 L C 2.740 179.743 176.870 0.223 0.000 1.073 180 L CA 1.639 56.543 54.840 0.108 0.000 0.762 180 L CB -0.345 41.655 42.059 -0.097 0.000 0.889 180 L HN 0.236 nan 8.230 nan 0.000 0.433 181 M N -1.031 118.639 119.600 0.116 0.000 2.144 181 M HA -0.270 4.220 4.480 0.016 0.000 0.260 181 M C 2.531 178.913 176.300 0.137 0.000 1.067 181 M CA 2.071 57.450 55.300 0.131 0.000 1.095 181 M CB -0.583 32.063 32.600 0.076 0.000 1.365 181 M HN 0.497 nan 8.290 nan 0.000 0.406 182 S N 0.216 115.980 115.700 0.107 0.000 2.419 182 S HA -0.139 4.341 4.470 0.016 0.000 0.235 182 S C 1.279 175.907 174.600 0.048 0.000 1.019 182 S CA 1.871 60.113 58.200 0.069 0.000 0.982 182 S CB -0.298 62.935 63.200 0.055 0.000 0.789 182 S HN 0.537 nan 8.310 nan 0.000 0.490 183 N N -1.175 117.579 118.700 0.090 0.000 2.282 183 N HA 0.284 5.034 4.740 0.016 0.000 0.185 183 N C -0.774 174.527 175.510 -0.347 0.000 1.099 183 N CA 0.111 53.083 53.050 -0.131 0.000 0.878 183 N CB 0.510 38.865 38.487 -0.219 0.000 0.993 183 N HN 0.432 nan 8.380 nan 0.000 0.481 184 Y N -0.476 119.876 120.300 0.087 0.000 2.576 184 Y HA 0.370 4.929 4.550 0.016 0.000 0.346 184 Y C -0.734 175.195 175.900 0.050 0.000 1.018 184 Y CA -1.450 56.715 58.100 0.108 0.000 1.050 184 Y CB 1.114 39.741 38.460 0.278 0.000 1.280 184 Y HN -0.221 nan 8.280 nan 0.000 0.474 185 D N 1.449 121.938 120.400 0.148 0.000 2.336 185 D HA 0.249 4.899 4.640 0.016 0.000 0.249 185 D C -0.840 175.445 176.300 -0.024 0.000 1.213 185 D CA 0.100 54.115 54.000 0.025 0.000 0.870 185 D CB 1.139 41.906 40.800 -0.055 0.000 1.076 185 D HN 0.162 nan 8.370 nan 0.000 0.483 186 V N 6.614 126.558 119.914 0.049 0.000 2.387 186 V HA 0.196 4.326 4.120 0.016 0.000 0.260 186 V C -1.536 174.531 176.094 -0.045 0.000 1.054 186 V CA -1.233 61.125 62.300 0.097 0.000 0.967 186 V CB 0.494 32.468 31.823 0.251 0.000 1.036 186 V HN 0.460 nan 8.190 nan 0.000 0.481 187 P HA 0.191 nan 4.420 nan 0.000 0.273 187 P C 0.706 178.012 177.300 0.009 0.000 1.250 187 P CA -0.296 62.688 63.100 -0.194 0.000 0.793 187 P CB 1.383 32.833 31.700 -0.417 0.000 1.011 188 E N 0.017 120.240 120.200 0.038 0.000 2.150 188 E HA -0.192 4.168 4.350 0.016 0.000 0.193 188 E C 1.940 178.631 176.600 0.151 0.000 0.985 188 E CA 1.021 57.515 56.400 0.157 0.000 0.814 188 E CB -0.087 29.718 29.700 0.176 0.000 0.752 188 E HN 0.480 nan 8.360 nan 0.000 0.466 189 K N 0.286 120.742 120.400 0.092 0.000 2.074 189 K HA -0.207 4.123 4.320 0.016 0.000 0.209 189 K C 1.748 178.551 176.600 0.339 0.000 1.048 189 K CA 1.571 57.946 56.287 0.146 0.000 0.926 189 K CB -0.071 32.500 32.500 0.118 0.000 0.713 189 K HN 0.103 nan 8.250 nan 0.000 0.444 190 W N 0.447 121.770 121.300 0.037 0.000 2.353 190 W HA -0.048 4.622 4.660 0.017 0.000 0.319 190 W C 2.548 179.149 176.519 0.137 0.000 1.207 190 W CA 1.137 58.499 57.345 0.029 0.000 1.291 190 W CB -1.251 28.258 29.460 0.081 0.000 1.159 190 W HN 0.248 nan 8.180 nan 0.000 0.478 191 A N 0.582 123.691 122.820 0.481 0.000 1.892 191 A HA -0.286 4.044 4.320 0.016 0.000 0.218 191 A C 2.059 179.929 177.584 0.477 0.000 1.188 191 A CA 2.496 54.809 52.037 0.461 0.000 0.631 191 A CB -0.893 18.339 19.000 0.387 0.000 0.822 191 A HN 0.333 nan 8.150 nan 0.000 0.447 192 K N -1.714 118.908 120.400 0.370 0.000 2.077 192 K HA -0.239 4.091 4.320 0.016 0.000 0.213 192 K C 1.821 178.689 176.600 0.448 0.000 1.051 192 K CA 1.905 58.362 56.287 0.284 0.000 0.929 192 K CB -0.494 32.070 32.500 0.107 0.000 0.715 192 K HN 0.542 nan 8.250 nan 0.000 0.451 193 F N 0.827 120.847 119.950 0.116 0.000 2.075 193 F HA -0.239 4.297 4.527 0.016 0.000 0.297 193 F C 2.069 177.691 175.800 -0.297 0.000 1.113 193 F CA 1.473 59.302 58.000 -0.285 0.000 1.218 193 F CB -0.406 38.282 39.000 -0.519 0.000 0.984 193 F HN -0.029 nan 8.300 nan 0.000 0.472 194 Y N 0.502 120.889 120.300 0.144 0.000 2.200 194 Y HA -0.160 4.399 4.550 0.016 0.000 0.290 194 Y C 2.679 178.662 175.900 0.137 0.000 1.137 194 Y CA 1.627 59.774 58.100 0.078 0.000 1.163 194 Y CB -1.527 37.115 38.460 0.302 0.000 0.988 194 Y HN 0.013 nan 8.280 nan 0.000 0.518 195 T N 0.209 115.068 114.554 0.509 0.000 2.622 195 T HA -0.296 4.064 4.350 0.016 0.000 0.266 195 T C 2.303 177.183 174.700 0.300 0.000 1.047 195 T CA 1.716 64.150 62.100 0.557 0.000 1.159 195 T CB -0.907 68.409 68.868 0.748 0.000 0.863 195 T HN 0.430 nan 8.240 nan 0.000 0.422 196 A N 1.886 124.815 122.820 0.182 0.000 1.903 196 A HA -0.248 4.082 4.320 0.016 0.000 0.219 196 A C 2.288 179.679 177.584 -0.322 0.000 1.191 196 A CA 1.952 53.870 52.037 -0.198 0.000 0.638 196 A CB -0.675 17.761 19.000 -0.941 0.000 0.823 196 A HN 0.581 nan 8.150 nan 0.000 0.451 197 E N -0.493 119.380 120.200 -0.545 0.000 2.051 197 E HA -0.139 4.221 4.350 0.016 0.000 0.192 197 E C 2.138 178.296 176.600 -0.737 0.000 0.991 197 E CA 1.394 57.361 56.400 -0.722 0.000 0.799 197 E CB -0.463 28.881 29.700 -0.593 0.000 0.748 197 E HN 0.423 nan 8.360 nan 0.000 0.449 198 V N 1.444 121.128 119.914 -0.384 0.000 2.287 198 V HA -0.251 3.878 4.120 0.016 0.000 0.248 198 V C 2.546 178.479 176.094 -0.269 0.000 1.053 198 V CA 1.515 63.607 62.300 -0.346 0.000 1.027 198 V CB -0.491 31.162 31.823 -0.284 0.000 0.646 198 V HN 0.096 nan 8.190 nan 0.000 0.447 199 V N -0.341 119.519 119.914 -0.091 0.000 2.332 199 V HA -0.288 3.842 4.120 0.016 0.000 0.248 199 V C 2.289 178.321 176.094 -0.103 0.000 1.055 199 V CA 2.116 64.444 62.300 0.047 0.000 1.038 199 V CB -0.581 31.251 31.823 0.015 0.000 0.651 199 V HN 0.448 nan 8.190 nan 0.000 0.450 200 L N 0.008 121.042 121.223 -0.314 0.000 2.046 200 L HA -0.154 4.196 4.340 0.016 0.000 0.208 200 L C 2.724 179.173 176.870 -0.701 0.000 1.077 200 L CA 1.613 56.197 54.840 -0.427 0.000 0.747 200 L CB -0.788 41.017 42.059 -0.422 0.000 0.896 200 L HN 0.361 nan 8.230 nan 0.000 0.432 201 A N -0.241 121.931 122.820 -1.079 0.000 1.972 201 A HA -0.150 4.180 4.320 0.016 0.000 0.219 201 A C 2.262 179.639 177.584 -0.346 0.000 1.169 201 A CA 1.344 52.948 52.037 -0.723 0.000 0.635 201 A CB -0.548 18.123 19.000 -0.548 0.000 0.810 201 A HN 0.357 nan 8.150 nan 0.000 0.446 202 L N -1.030 119.980 121.223 -0.356 0.000 2.044 202 L HA -0.150 4.200 4.340 0.016 0.000 0.205 202 L C 2.375 178.904 176.870 -0.569 0.000 1.075 202 L CA 1.696 56.248 54.840 -0.480 0.000 0.747 202 L CB -0.466 41.271 42.059 -0.536 0.000 0.903 202 L HN 0.414 nan 8.230 nan 0.000 0.435 203 D N -0.127 120.143 120.400 -0.218 0.000 2.182 203 D HA -0.196 4.454 4.640 0.016 0.000 0.201 203 D C 2.096 178.400 176.300 0.007 0.000 0.986 203 D CA 1.217 55.200 54.000 -0.028 0.000 0.847 203 D CB 0.191 41.062 40.800 0.118 0.000 0.942 203 D HN 0.300 nan 8.370 nan 0.000 0.467 204 A N 0.778 123.600 122.820 0.002 0.000 1.859 204 A HA -0.222 4.108 4.320 0.016 0.000 0.218 204 A C 2.264 179.890 177.584 0.070 0.000 1.209 204 A CA 1.769 53.859 52.037 0.088 0.000 0.639 204 A CB -0.915 18.184 19.000 0.165 0.000 0.835 204 A HN 0.328 nan 8.150 nan 0.000 0.450 205 I N -0.424 120.160 120.570 0.024 0.000 2.208 205 I HA -0.282 3.898 4.170 0.016 0.000 0.245 205 I C 2.323 178.515 176.117 0.124 0.000 1.097 205 I CA 2.068 63.413 61.300 0.076 0.000 1.363 205 I CB -1.951 36.098 38.000 0.082 0.000 1.051 205 I HN 0.519 nan 8.210 nan 0.000 0.413 206 H N 0.731 119.815 119.070 0.023 0.000 2.293 206 H HA -0.125 4.440 4.556 0.016 0.000 0.300 206 H C 2.382 177.727 175.328 0.027 0.000 1.082 206 H CA 1.637 57.686 56.048 0.003 0.000 1.308 206 H CB 0.043 29.798 29.762 -0.012 0.000 1.375 206 H HN 0.375 nan 8.280 nan 0.000 0.495 207 S N 0.447 116.259 115.700 0.186 0.000 2.555 207 S HA -0.066 4.413 4.470 0.016 0.000 0.230 207 S C 1.568 176.223 174.600 0.092 0.000 0.978 207 S CA 0.514 58.789 58.200 0.125 0.000 0.934 207 S CB -0.221 63.047 63.200 0.113 0.000 0.766 207 S HN 0.301 nan 8.310 nan 0.000 0.533 208 M N 1.432 121.089 119.600 0.094 0.000 2.608 208 M HA 0.252 4.742 4.480 0.016 0.000 0.224 208 M C 1.411 177.748 176.300 0.062 0.000 1.204 208 M CA 0.415 55.758 55.300 0.071 0.000 0.984 208 M CB -0.290 32.351 32.600 0.067 0.000 1.691 208 M HN 0.570 nan 8.290 nan 0.000 0.469 209 G N 1.020 109.857 108.800 0.062 0.000 2.155 209 G HA2 -0.261 3.709 3.960 0.016 0.000 0.257 209 G HA3 -0.261 3.709 3.960 0.016 0.000 0.257 209 G C -0.214 174.710 174.900 0.039 0.000 0.983 209 G CA 0.082 45.206 45.100 0.039 0.000 0.676 209 G HN 0.447 nan 8.290 nan 0.000 0.528 210 L N -0.168 121.101 121.223 0.076 0.000 2.342 210 L HA 0.726 5.076 4.340 0.016 0.000 0.271 210 L C 0.511 177.455 176.870 0.123 0.000 1.008 210 L CA -1.202 53.689 54.840 0.084 0.000 0.818 210 L CB 1.953 44.075 42.059 0.105 0.000 1.296 210 L HN 0.033 nan 8.230 nan 0.000 0.427 211 I N 1.777 122.383 120.570 0.060 0.000 2.359 211 I HA 0.185 4.365 4.170 0.016 0.000 0.294 211 I C 0.941 177.118 176.117 0.100 0.000 0.987 211 I CA -0.480 60.861 61.300 0.067 0.000 1.225 211 I CB 1.596 39.579 38.000 -0.028 0.000 1.366 211 I HN 0.741 nan 8.210 nan 0.000 0.466 212 H N 6.294 125.396 119.070 0.054 0.000 2.317 212 H HA 0.047 4.613 4.556 0.016 0.000 0.304 212 H C 1.021 176.347 175.328 -0.002 0.000 1.067 212 H CA 1.495 57.552 56.048 0.015 0.000 1.352 212 H CB 0.473 30.195 29.762 -0.066 0.000 1.398 212 H HN 0.623 nan 8.280 nan 0.000 0.510 213 R N -0.456 120.096 120.500 0.087 0.000 3.922 213 R HA -0.186 4.164 4.340 0.016 0.000 0.447 213 R C -0.596 175.736 176.300 0.053 0.000 1.035 213 R CA 1.240 57.366 56.100 0.043 0.000 1.289 213 R CB -1.290 29.016 30.300 0.010 0.000 1.906 213 R HN 0.354 nan 8.270 nan 0.000 0.540 214 D N -0.198 120.317 120.400 0.192 0.000 2.992 214 D HA 0.152 4.801 4.640 0.016 0.000 0.372 214 D C -0.893 175.493 176.300 0.142 0.000 1.374 214 D CA -0.192 53.884 54.000 0.128 0.000 0.769 214 D CB 0.768 41.563 40.800 -0.008 0.000 1.215 214 D HN -0.021 nan 8.370 nan 0.000 0.473 215 V N 2.997 122.927 119.914 0.026 0.000 2.393 215 V HA 0.124 4.253 4.120 0.016 0.000 0.257 215 V C 0.322 176.178 176.094 -0.397 0.000 1.040 215 V CA 0.549 62.694 62.300 -0.258 0.000 1.097 215 V CB -0.592 31.097 31.823 -0.224 0.000 1.101 215 V HN 0.253 nan 8.190 nan 0.000 0.479 216 K N 4.524 124.637 120.400 -0.478 0.000 2.502 216 K HA 0.591 4.920 4.320 0.016 0.000 0.257 216 K C -2.693 173.659 176.600 -0.415 0.000 0.938 216 K CA -2.065 53.799 56.287 -0.705 0.000 0.819 216 K CB 1.907 34.011 32.500 -0.660 0.000 1.333 216 K HN -0.029 nan 8.250 nan 0.000 0.434 217 P HA -0.197 nan 4.420 nan 0.000 0.219 217 P C -0.350 176.898 177.300 -0.087 0.000 1.144 217 P CA 1.352 64.411 63.100 -0.067 0.000 0.806 217 P CB 0.016 31.803 31.700 0.145 0.000 0.771 218 D N -2.027 118.314 120.400 -0.098 0.000 2.347 218 D HA -0.060 4.590 4.640 0.016 0.000 0.215 218 D C 1.138 177.371 176.300 -0.113 0.000 0.976 218 D CA 0.690 54.650 54.000 -0.065 0.000 0.884 218 D CB -0.593 40.183 40.800 -0.040 0.000 0.915 218 D HN 0.154 nan 8.370 nan 0.000 0.526 219 N N -0.350 118.243 118.700 -0.179 0.000 2.205 219 N HA 0.175 4.925 4.740 0.016 0.000 0.201 219 N C -0.405 174.966 175.510 -0.232 0.000 1.128 219 N CA 0.085 53.006 53.050 -0.215 0.000 0.867 219 N CB 0.422 38.761 38.487 -0.247 0.000 0.996 219 N HN 0.214 nan 8.380 nan 0.000 0.503 220 M N 1.116 120.596 119.600 -0.199 0.000 2.072 220 M HA 0.386 4.876 4.480 0.016 0.000 0.331 220 M C -0.768 175.477 176.300 -0.093 0.000 1.004 220 M CA -0.360 54.833 55.300 -0.179 0.000 0.952 220 M CB 1.858 34.313 32.600 -0.242 0.000 1.511 220 M HN -0.247 nan 8.290 nan 0.000 0.422 221 L N 3.481 124.679 121.223 -0.042 0.000 2.313 221 L HA 0.702 5.052 4.340 0.016 0.000 0.268 221 L C -0.814 176.070 176.870 0.025 0.000 1.010 221 L CA -0.715 54.126 54.840 0.002 0.000 0.814 221 L CB 1.714 43.805 42.059 0.054 0.000 1.304 221 L HN 0.594 nan 8.230 nan 0.000 0.441 222 L N 0.836 122.067 121.223 0.012 0.000 2.322 222 L HA 0.412 4.762 4.340 0.016 0.000 0.281 222 L C -0.570 176.308 176.870 0.013 0.000 1.014 222 L CA -1.007 53.854 54.840 0.035 0.000 0.815 222 L CB 1.499 43.556 42.059 -0.002 0.000 1.247 222 L HN 0.605 nan 8.230 nan 0.000 0.421 223 D N 1.694 122.120 120.400 0.044 0.000 2.380 223 D HA 0.036 4.685 4.640 0.016 0.000 0.254 223 D C 0.993 177.232 176.300 -0.103 0.000 1.288 223 D CA -0.519 53.465 54.000 -0.026 0.000 1.008 223 D CB 0.584 41.392 40.800 0.014 0.000 1.099 223 D HN 0.566 nan 8.370 nan 0.000 0.537 224 K N -1.015 119.246 120.400 -0.231 0.000 2.127 224 K HA -0.255 4.075 4.320 0.016 0.000 0.208 224 K C 1.309 177.710 176.600 -0.331 0.000 1.047 224 K CA 1.508 57.592 56.287 -0.340 0.000 0.927 224 K CB -0.619 31.598 32.500 -0.472 0.000 0.716 224 K HN 0.449 nan 8.250 nan 0.000 0.450 225 H N -0.247 118.843 119.070 0.034 0.000 2.539 225 H HA 0.171 4.737 4.556 0.016 0.000 0.269 225 H C 1.119 176.524 175.328 0.128 0.000 0.980 225 H CA 0.623 56.710 56.048 0.065 0.000 1.152 225 H CB 0.703 30.492 29.762 0.045 0.000 1.407 225 H HN 0.614 nan 8.280 nan 0.000 0.564 226 G N 1.109 110.004 108.800 0.158 0.000 2.137 226 G HA2 -0.239 3.731 3.960 0.016 0.000 0.237 226 G HA3 -0.239 3.731 3.960 0.016 0.000 0.237 226 G C -0.067 174.961 174.900 0.213 0.000 1.002 226 G CA -0.101 45.072 45.100 0.122 0.000 0.702 226 G HN 0.517 nan 8.290 nan 0.000 0.515 227 H N -1.201 117.978 119.070 0.182 0.000 2.496 227 H HA 0.555 5.121 4.556 0.017 0.000 0.342 227 H C 0.326 175.787 175.328 0.220 0.000 1.170 227 H CA -0.406 55.795 56.048 0.255 0.000 1.274 227 H CB 2.145 32.030 29.762 0.205 0.000 1.538 227 H HN 0.249 nan 8.280 nan 0.000 0.542 228 L N 1.663 123.114 121.223 0.379 0.000 2.357 228 L HA 0.334 4.684 4.340 0.016 0.000 0.273 228 L C -0.745 176.330 176.870 0.341 0.000 1.080 228 L CA -0.265 54.739 54.840 0.274 0.000 0.803 228 L CB 0.483 42.649 42.059 0.177 0.000 1.174 228 L HN 0.534 nan 8.230 nan 0.000 0.443 229 K N 3.998 124.520 120.400 0.203 0.000 2.482 229 K HA 0.532 4.862 4.320 0.016 0.000 0.257 229 K C -1.502 175.140 176.600 0.070 0.000 0.969 229 K CA -0.686 55.730 56.287 0.215 0.000 0.842 229 K CB 2.135 34.744 32.500 0.183 0.000 1.359 229 K HN 0.493 nan 8.250 nan 0.000 0.441 230 L N 1.769 123.026 121.223 0.057 0.000 2.290 230 L HA 0.332 4.682 4.340 0.016 0.000 0.284 230 L C 0.583 177.405 176.870 -0.080 0.000 1.078 230 L CA -0.053 54.714 54.840 -0.121 0.000 0.815 230 L CB 1.332 43.253 42.059 -0.229 0.000 1.162 230 L HN 0.895 nan 8.230 nan 0.000 0.435 231 A N 1.956 124.645 122.820 -0.218 0.000 2.382 231 A HA 0.139 4.468 4.320 0.016 0.000 0.228 231 A C 0.274 177.738 177.584 -0.199 0.000 1.217 231 A CA 0.005 51.991 52.037 -0.086 0.000 0.923 231 A CB 0.175 19.157 19.000 -0.031 0.000 0.979 231 A HN 0.674 nan 8.150 nan 0.000 0.515 232 D N -1.993 118.085 120.400 -0.537 0.000 2.457 232 D HA 0.621 5.271 4.640 0.016 0.000 0.240 232 D C -0.902 174.947 176.300 -0.752 0.000 1.041 232 D CA -0.314 53.456 54.000 -0.383 0.000 0.861 232 D CB 1.381 42.044 40.800 -0.230 0.000 1.394 232 D HN 0.083 nan 8.370 nan 0.000 0.473 233 F N -0.338 119.620 119.950 0.012 0.000 2.975 233 F HA 0.215 4.753 4.527 0.018 0.000 0.366 233 F C 2.146 177.892 175.800 -0.090 0.000 1.071 233 F CA -0.445 57.524 58.000 -0.051 0.000 1.102 233 F CB 0.499 39.503 39.000 0.006 0.000 1.176 233 F HN 0.507 nan 8.300 nan 0.000 0.545 234 G N 0.606 109.464 108.800 0.097 0.000 2.790 234 G HA2 -0.291 3.679 3.960 0.016 0.000 0.220 234 G HA3 -0.291 3.679 3.960 0.016 0.000 0.220 234 G C 1.439 176.361 174.900 0.036 0.000 1.095 234 G CA 2.040 47.191 45.100 0.084 0.000 0.713 234 G HN 0.392 nan 8.290 nan 0.000 0.603 235 T N -2.999 111.518 114.554 -0.062 0.000 3.200 235 T HA 0.360 4.720 4.350 0.016 0.000 0.284 235 T C 0.670 175.318 174.700 -0.086 0.000 1.009 235 T CA -0.382 61.674 62.100 -0.074 0.000 0.907 235 T CB -0.639 68.170 68.868 -0.098 0.000 1.120 235 T HN 0.088 nan 8.240 nan 0.000 0.534 236 C N 1.547 120.818 119.300 -0.048 0.000 2.480 236 C HA 0.853 5.323 4.460 0.016 0.000 0.358 236 C C 0.132 175.144 174.990 0.037 0.000 1.309 236 C CA -0.792 58.218 59.018 -0.014 0.000 2.465 236 C CB 0.508 28.287 27.740 0.066 0.000 2.379 236 C HN 0.805 nan 8.230 nan 0.000 0.642 237 M N 1.283 120.903 119.600 0.032 0.000 2.333 237 M HA 0.289 4.779 4.480 0.016 0.000 0.286 237 M C -1.325 174.979 176.300 0.005 0.000 1.113 237 M CA -0.290 55.021 55.300 0.018 0.000 0.959 237 M CB 1.100 33.686 32.600 -0.024 0.000 1.776 237 M HN 0.613 nan 8.290 nan 0.000 0.492 238 K N 4.615 125.024 120.400 0.015 0.000 2.382 238 K HA 0.365 4.694 4.320 0.016 0.000 0.275 238 K C -0.533 176.050 176.600 -0.027 0.000 1.009 238 K CA 0.125 56.416 56.287 0.006 0.000 0.970 238 K CB 0.579 33.089 32.500 0.017 0.000 0.934 238 K HN 0.760 nan 8.250 nan 0.000 0.479 239 M N 1.160 120.738 119.600 -0.036 0.000 2.368 239 M HA 0.118 4.608 4.480 0.016 0.000 0.311 239 M C 0.282 176.559 176.300 -0.039 0.000 1.168 239 M CA -0.664 54.594 55.300 -0.070 0.000 1.044 239 M CB 0.496 33.042 32.600 -0.090 0.000 1.506 239 M HN 0.419 nan 8.290 nan 0.000 0.475 240 D N 1.676 122.052 120.400 -0.041 0.000 2.406 240 D HA -0.069 4.581 4.640 0.016 0.000 0.234 240 D C 1.000 177.302 176.300 0.003 0.000 1.196 240 D CA 0.370 54.374 54.000 0.007 0.000 0.881 240 D CB 0.544 41.361 40.800 0.028 0.000 1.205 240 D HN 0.607 nan 8.370 nan 0.000 0.453 241 E N -0.863 119.349 120.200 0.020 0.000 2.396 241 E HA -0.187 4.173 4.350 0.016 0.000 0.200 241 E C 1.062 177.673 176.600 0.019 0.000 1.023 241 E CA 1.093 57.504 56.400 0.018 0.000 0.857 241 E CB -0.403 29.310 29.700 0.022 0.000 0.775 241 E HN 0.473 nan 8.360 nan 0.000 0.525 242 T N -3.676 110.893 114.554 0.025 0.000 3.060 242 T HA 0.386 4.745 4.350 0.016 0.000 0.249 242 T C 1.518 176.207 174.700 -0.018 0.000 1.079 242 T CA 0.165 62.279 62.100 0.024 0.000 1.013 242 T CB 0.691 69.600 68.868 0.070 0.000 0.975 242 T HN 0.372 nan 8.240 nan 0.000 0.518 243 G N 1.441 110.213 108.800 -0.045 0.000 2.157 243 G HA2 -0.191 3.779 3.960 0.016 0.000 0.248 243 G HA3 -0.191 3.779 3.960 0.016 0.000 0.248 243 G C 0.017 174.811 174.900 -0.178 0.000 0.979 243 G CA 0.205 45.251 45.100 -0.091 0.000 0.650 243 G HN 0.463 nan 8.290 nan 0.000 0.529 244 M N 0.370 119.835 119.600 -0.225 0.000 2.573 244 M HA 0.748 5.238 4.480 0.016 0.000 0.309 244 M C 0.597 176.638 176.300 -0.432 0.000 1.202 244 M CA -1.055 53.962 55.300 -0.473 0.000 0.975 244 M CB 1.466 33.577 32.600 -0.816 0.000 1.600 244 M HN 0.638 nan 8.290 nan 0.000 0.479 245 V N -1.012 118.508 119.914 -0.657 0.000 2.823 245 V HA 0.591 4.721 4.120 0.016 0.000 0.312 245 V C -1.187 174.596 176.094 -0.519 0.000 1.072 245 V CA -0.780 61.228 62.300 -0.486 0.000 0.937 245 V CB 1.762 33.306 31.823 -0.465 0.000 1.013 245 V HN 0.858 nan 8.190 nan 0.000 0.430 246 H N 1.964 120.961 119.070 -0.121 0.000 2.519 246 H HA 0.801 5.366 4.556 0.016 0.000 0.316 246 H C -0.369 174.921 175.328 -0.063 0.000 1.065 246 H CA 0.179 56.231 56.048 0.007 0.000 1.264 246 H CB 1.334 31.133 29.762 0.061 0.000 1.413 246 H HN 1.043 nan 8.280 nan 0.000 0.465 247 C N 2.484 121.825 119.300 0.068 0.000 3.170 247 C HA 0.279 4.748 4.460 0.016 0.000 0.319 247 C C -0.379 174.670 174.990 0.099 0.000 1.260 247 C CA -0.507 58.553 59.018 0.069 0.000 1.374 247 C CB 1.587 29.364 27.740 0.061 0.000 1.739 247 C HN 0.907 nan 8.230 nan 0.000 0.479 248 D N 0.801 121.232 120.400 0.053 0.000 2.525 248 D HA 0.215 4.865 4.640 0.016 0.000 0.231 248 D C -0.263 176.038 176.300 0.002 0.000 1.216 248 D CA 0.441 54.457 54.000 0.028 0.000 0.813 248 D CB 0.983 41.790 40.800 0.011 0.000 1.108 248 D HN 0.601 nan 8.370 nan 0.000 0.524 249 T N 0.463 115.019 114.554 0.004 0.000 2.856 249 T HA 0.742 5.102 4.350 0.016 0.000 0.283 249 T C -0.063 174.625 174.700 -0.020 0.000 1.008 249 T CA -0.695 61.394 62.100 -0.018 0.000 0.997 249 T CB 2.293 71.146 68.868 -0.024 0.000 0.992 249 T HN 0.010 nan 8.240 nan 0.000 0.454 250 A N 2.162 124.949 122.820 -0.055 0.000 2.316 250 A HA 0.781 5.111 4.320 0.016 0.000 0.284 250 A C 0.074 177.631 177.584 -0.045 0.000 1.115 250 A CA -0.582 51.407 52.037 -0.081 0.000 0.812 250 A CB 0.163 19.077 19.000 -0.144 0.000 1.064 250 A HN 1.135 nan 8.150 nan 0.000 0.489 251 V N -0.707 119.185 119.914 -0.037 0.000 2.888 251 V HA 0.995 5.125 4.120 0.016 0.000 0.309 251 V C 0.044 176.142 176.094 0.007 0.000 1.114 251 V CA 0.190 62.484 62.300 -0.009 0.000 0.940 251 V CB 1.024 32.843 31.823 -0.007 0.000 1.021 251 V HN 2.694 nan 8.190 nan 0.000 0.426 252 G N 1.935 110.755 108.800 0.034 0.000 2.331 252 G HA2 0.287 4.256 3.960 0.016 0.000 0.402 252 G HA3 0.287 4.256 3.960 0.016 0.000 0.402 252 G C -0.540 174.429 174.900 0.114 0.000 1.275 252 G CA -0.256 44.884 45.100 0.066 0.000 1.003 252 G HN 1.251 nan 8.290 nan 0.000 0.500 253 T N 3.036 117.695 114.554 0.176 0.000 2.767 253 T HA 0.533 4.893 4.350 0.016 0.000 0.288 253 T C -1.081 173.787 174.700 0.280 0.000 0.963 253 T CA -0.509 61.734 62.100 0.238 0.000 1.019 253 T CB 1.816 70.870 68.868 0.311 0.000 0.923 253 T HN 0.302 nan 8.240 nan 0.000 0.468 254 P HA -0.251 nan 4.420 nan 0.000 0.219 254 P C 1.387 178.798 177.300 0.185 0.000 1.159 254 P CA 1.175 64.415 63.100 0.233 0.000 0.944 254 P CB 0.122 31.880 31.700 0.096 0.000 0.792 255 D N -2.739 117.722 120.400 0.103 0.000 2.322 255 D HA -0.182 4.467 4.640 0.016 0.000 0.210 255 D C 1.057 177.279 176.300 -0.129 0.000 0.983 255 D CA 1.243 55.209 54.000 -0.058 0.000 0.902 255 D CB -0.087 40.577 40.800 -0.226 0.000 0.905 255 D HN 0.374 nan 8.370 nan 0.000 0.483 256 Y N -0.693 119.752 120.300 0.241 0.000 2.471 256 Y HA 0.263 4.823 4.550 0.017 0.000 0.249 256 Y C 1.021 177.127 175.900 0.343 0.000 1.116 256 Y CA -0.515 57.756 58.100 0.284 0.000 1.240 256 Y CB 0.772 39.347 38.460 0.191 0.000 1.251 256 Y HN -0.204 nan 8.280 nan 0.000 0.527 257 I N 1.576 122.350 120.570 0.340 0.000 2.813 257 I HA -0.010 4.170 4.170 0.016 0.000 0.287 257 I C 0.648 176.699 176.117 -0.109 0.000 1.196 257 I CA 0.034 61.407 61.300 0.122 0.000 1.421 257 I CB 0.549 38.560 38.000 0.019 0.000 1.365 257 I HN 0.119 nan 8.210 nan 0.000 0.591 258 S N 4.962 120.406 115.700 -0.427 0.000 2.610 258 S HA 0.287 4.767 4.470 0.016 0.000 0.273 258 S C -1.932 172.180 174.600 -0.815 0.000 1.274 258 S CA -1.317 56.221 58.200 -1.102 0.000 1.023 258 S CB 1.372 64.122 63.200 -0.750 0.000 0.962 258 S HN 0.385 nan 8.310 nan 0.000 0.523 259 P HA -0.224 nan 4.420 nan 0.000 0.216 259 P C 1.680 178.725 177.300 -0.426 0.000 1.157 259 P CA 1.506 64.268 63.100 -0.563 0.000 0.880 259 P CB -0.039 31.359 31.700 -0.503 0.000 0.791 260 E N -0.499 119.429 120.200 -0.452 0.000 2.153 260 E HA -0.106 4.253 4.350 0.016 0.000 0.194 260 E C 1.930 178.242 176.600 -0.481 0.000 0.988 260 E CA 1.289 57.457 56.400 -0.387 0.000 0.811 260 E CB -1.388 28.093 29.700 -0.364 0.000 0.746 260 E HN 0.131 nan 8.360 nan 0.000 0.466 261 V N 0.974 120.530 119.914 -0.596 0.000 2.535 261 V HA -0.151 3.979 4.120 0.016 0.000 0.246 261 V C 2.398 178.296 176.094 -0.328 0.000 1.045 261 V CA 0.826 62.802 62.300 -0.540 0.000 1.058 261 V CB -0.387 31.138 31.823 -0.497 0.000 0.689 261 V HN 0.109 nan 8.190 nan 0.000 0.461 262 L N 0.159 121.177 121.223 -0.341 0.000 2.042 262 L HA -0.149 4.201 4.340 0.016 0.000 0.210 262 L C 2.377 179.088 176.870 -0.265 0.000 1.076 262 L CA 1.916 56.560 54.840 -0.327 0.000 0.749 262 L CB -0.773 41.076 42.059 -0.350 0.000 0.893 262 L HN 0.225 nan 8.230 nan 0.000 0.432 263 K N -1.016 119.245 120.400 -0.231 0.000 2.148 263 K HA -0.094 4.236 4.320 0.016 0.000 0.204 263 K C 2.146 178.682 176.600 -0.108 0.000 1.050 263 K CA 1.264 57.456 56.287 -0.158 0.000 0.942 263 K CB -0.138 32.282 32.500 -0.134 0.000 0.724 263 K HN 0.505 nan 8.250 nan 0.000 0.446 264 S N 0.919 116.557 115.700 -0.104 0.000 2.440 264 S HA -0.205 4.275 4.470 0.016 0.000 0.238 264 S C 1.949 176.531 174.600 -0.030 0.000 1.010 264 S CA 1.108 59.298 58.200 -0.016 0.000 0.972 264 S CB -0.107 63.129 63.200 0.061 0.000 0.774 264 S HN 0.158 nan 8.310 nan 0.000 0.501 265 Q N 2.015 121.766 119.800 -0.082 0.000 2.297 265 Q HA 0.076 4.426 4.340 0.016 0.000 0.208 265 Q C 1.623 177.586 176.000 -0.061 0.000 0.981 265 Q CA 1.502 57.256 55.803 -0.082 0.000 0.876 265 Q CB -1.143 27.514 28.738 -0.134 0.000 0.921 265 Q HN 0.683 nan 8.270 nan 0.000 0.446 266 G N -0.989 107.778 108.800 -0.055 0.000 3.383 266 G HA2 0.455 4.425 3.960 0.016 0.000 0.251 266 G HA3 0.455 4.425 3.960 0.016 0.000 0.251 266 G C 0.217 175.104 174.900 -0.022 0.000 1.203 266 G CA 0.120 45.195 45.100 -0.041 0.000 0.852 266 G HN 0.591 nan 8.290 nan 0.000 0.531 267 G N 0.601 109.394 108.800 -0.011 0.000 2.819 267 G HA2 -0.008 3.961 3.960 0.016 0.000 0.682 267 G HA3 -0.008 3.961 3.960 0.016 0.000 0.682 267 G C 0.050 174.964 174.900 0.024 0.000 1.481 267 G CA -0.307 44.796 45.100 0.006 0.000 0.904 267 G HN 0.795 nan 8.290 nan 0.000 0.563 268 D N -2.045 118.382 120.400 0.045 0.000 2.708 268 D HA -0.114 4.536 4.640 0.016 0.000 0.236 268 D C 0.942 177.308 176.300 0.109 0.000 1.146 268 D CA 2.117 56.162 54.000 0.075 0.000 0.662 268 D CB -1.608 39.218 40.800 0.043 0.000 1.059 268 D HN 1.670 nan 8.370 nan 0.000 0.428 269 G N 0.073 108.953 108.800 0.134 0.000 2.355 269 G HA2 0.363 4.333 3.960 0.016 0.000 0.276 269 G HA3 0.363 4.333 3.960 0.016 0.000 0.276 269 G C -0.924 174.105 174.900 0.215 0.000 1.198 269 G CA -0.410 44.804 45.100 0.190 0.000 0.876 269 G HN 0.214 nan 8.290 nan 0.000 0.478 270 Y N 4.103 124.421 120.300 0.029 0.000 2.333 270 Y HA 0.544 5.104 4.550 0.016 0.000 0.324 270 Y C -1.193 174.688 175.900 -0.032 0.000 1.033 270 Y CA -1.456 56.528 58.100 -0.194 0.000 1.224 270 Y CB 0.929 39.236 38.460 -0.255 0.000 1.120 270 Y HN 0.727 nan 8.280 nan 0.000 0.457 271 Y N 2.498 122.474 120.300 -0.539 0.000 2.638 271 Y HA 0.934 5.494 4.550 0.016 0.000 0.335 271 Y C -0.221 175.423 175.900 -0.426 0.000 1.155 271 Y CA -1.293 56.554 58.100 -0.421 0.000 1.046 271 Y CB 0.774 39.094 38.460 -0.234 0.000 1.303 271 Y HN 0.612 nan 8.280 nan 0.000 0.460 272 G N 0.439 109.159 108.800 -0.133 0.000 2.857 272 G HA2 0.396 4.366 3.960 0.016 0.000 0.217 272 G HA3 0.396 4.366 3.960 0.016 0.000 0.217 272 G C 0.177 175.018 174.900 -0.098 0.000 1.357 272 G CA -0.756 44.236 45.100 -0.181 0.000 1.033 272 G HN 0.948 nan 8.290 nan 0.000 0.571 273 R N -0.435 119.930 120.500 -0.225 0.000 2.148 273 R HA -0.022 4.328 4.340 0.016 0.000 0.223 273 R C 1.698 177.779 176.300 -0.365 0.000 1.088 273 R CA 1.741 57.579 56.100 -0.437 0.000 0.985 273 R CB -0.314 29.450 30.300 -0.894 0.000 0.880 273 R HN 0.473 nan 8.270 nan 0.000 0.451 274 E N 2.133 122.261 120.200 -0.121 0.000 2.396 274 E HA -0.201 4.159 4.350 0.016 0.000 0.200 274 E C 1.904 178.567 176.600 0.105 0.000 1.023 274 E CA 1.363 57.824 56.400 0.102 0.000 0.857 274 E CB -0.910 28.963 29.700 0.287 0.000 0.775 274 E HN 0.633 nan 8.360 nan 0.000 0.525 275 C N 0.056 119.361 119.300 0.008 0.000 2.432 275 C HA -0.001 4.469 4.460 0.016 0.000 0.280 275 C C 1.965 176.982 174.990 0.045 0.000 1.353 275 C CA 0.593 59.616 59.018 0.008 0.000 1.766 275 C CB -0.509 27.162 27.740 -0.114 0.000 1.924 275 C HN 0.115 nan 8.230 nan 0.000 0.509 276 D N 0.297 120.638 120.400 -0.099 0.000 2.183 276 D HA -0.049 4.600 4.640 0.016 0.000 0.203 276 D C 1.925 178.167 176.300 -0.096 0.000 0.969 276 D CA 1.198 55.108 54.000 -0.150 0.000 0.842 276 D CB -0.494 40.140 40.800 -0.277 0.000 0.957 276 D HN 0.809 nan 8.370 nan 0.000 0.484 277 W N 0.578 121.927 121.300 0.082 0.000 2.425 277 W HA -0.090 4.579 4.660 0.016 0.000 0.277 277 W C 2.329 178.709 176.519 -0.232 0.000 1.231 277 W CA -0.434 56.846 57.345 -0.109 0.000 1.248 277 W CB -0.308 29.253 29.460 0.168 0.000 1.117 277 W HN 0.076 nan 8.180 nan 0.000 0.568 278 W N 1.483 122.840 121.300 0.094 0.000 2.354 278 W HA -0.224 4.445 4.660 0.016 0.000 0.315 278 W C 1.769 178.308 176.519 0.034 0.000 1.206 278 W CA 2.238 59.623 57.345 0.068 0.000 1.290 278 W CB -0.852 28.634 29.460 0.043 0.000 1.152 278 W HN -0.249 nan 8.180 nan 0.000 0.489 279 S N 0.906 116.743 115.700 0.228 0.000 2.423 279 S HA -0.151 4.328 4.470 0.016 0.000 0.231 279 S C 1.865 176.518 174.600 0.089 0.000 1.014 279 S CA 1.320 59.649 58.200 0.215 0.000 0.965 279 S CB -0.573 62.765 63.200 0.231 0.000 0.785 279 S HN 0.141 nan 8.310 nan 0.000 0.495 280 V N 1.971 121.852 119.914 -0.056 0.000 2.287 280 V HA -0.190 3.939 4.120 0.016 0.000 0.248 280 V C 2.666 178.738 176.094 -0.037 0.000 1.053 280 V CA 2.032 64.293 62.300 -0.065 0.000 1.027 280 V CB -1.579 30.109 31.823 -0.224 0.000 0.646 280 V HN 0.573 nan 8.190 nan 0.000 0.447 281 G N 0.060 108.655 108.800 -0.341 0.000 2.553 281 G HA2 -0.280 3.690 3.960 0.016 0.000 0.218 281 G HA3 -0.280 3.690 3.960 0.016 0.000 0.218 281 G C 1.679 176.569 174.900 -0.017 0.000 1.195 281 G CA 1.595 46.642 45.100 -0.088 0.000 0.779 281 G HN 0.373 nan 8.290 nan 0.000 0.577 282 V N 0.874 120.712 119.914 -0.127 0.000 2.250 282 V HA -0.277 3.853 4.120 0.016 0.000 0.250 282 V C 2.391 178.620 176.094 0.225 0.000 1.060 282 V CA 2.340 64.626 62.300 -0.024 0.000 1.030 282 V CB -0.900 30.945 31.823 0.036 0.000 0.643 282 V HN 0.398 nan 8.190 nan 0.000 0.445 283 F N 0.465 120.527 119.950 0.187 0.000 2.091 283 F HA -0.232 4.305 4.527 0.017 0.000 0.299 283 F C 2.090 177.991 175.800 0.169 0.000 1.103 283 F CA 2.033 60.165 58.000 0.221 0.000 1.228 283 F CB -0.541 38.535 39.000 0.128 0.000 0.984 283 F HN 0.116 nan 8.300 nan 0.000 0.477 284 L N 0.163 121.397 121.223 0.018 0.000 1.970 284 L HA -0.213 4.137 4.340 0.016 0.000 0.212 284 L C 2.339 179.166 176.870 -0.072 0.000 1.071 284 L CA 2.154 56.926 54.840 -0.113 0.000 0.751 284 L CB -1.708 40.377 42.059 0.043 0.000 0.889 284 L HN 0.333 nan 8.230 nan 0.000 0.432 285 F N 0.634 120.530 119.950 -0.089 0.000 2.087 285 F HA -0.323 4.213 4.527 0.016 0.000 0.299 285 F C 2.618 178.366 175.800 -0.086 0.000 1.100 285 F CA 2.312 60.272 58.000 -0.066 0.000 1.226 285 F CB -0.234 38.694 39.000 -0.120 0.000 0.983 285 F HN 0.385 nan 8.300 nan 0.000 0.479 286 E N -0.190 120.127 120.200 0.194 0.000 2.110 286 E HA -0.277 4.082 4.350 0.016 0.000 0.193 286 E C 2.299 178.866 176.600 -0.055 0.000 0.988 286 E CA 1.364 57.828 56.400 0.107 0.000 0.804 286 E CB -0.228 29.566 29.700 0.156 0.000 0.745 286 E HN 0.554 nan 8.360 nan 0.000 0.458 287 M N 0.064 119.561 119.600 -0.173 0.000 2.254 287 M HA -0.087 4.403 4.480 0.016 0.000 0.265 287 M C 1.868 178.093 176.300 -0.125 0.000 1.066 287 M CA 1.084 56.270 55.300 -0.190 0.000 1.123 287 M CB 0.219 32.601 32.600 -0.363 0.000 1.388 287 M HN 0.181 nan 8.290 nan 0.000 0.425 288 L N -1.466 119.653 121.223 -0.174 0.000 2.209 288 L HA -0.044 4.306 4.340 0.016 0.000 0.207 288 L C 1.784 178.522 176.870 -0.221 0.000 1.094 288 L CA 0.366 55.101 54.840 -0.175 0.000 0.790 288 L CB -0.010 41.929 42.059 -0.199 0.000 0.932 288 L HN 0.120 nan 8.230 nan 0.000 0.447 289 V N -1.147 118.570 119.914 -0.329 0.000 3.565 289 V HA 0.263 4.393 4.120 0.016 0.000 0.260 289 V C 1.535 177.522 176.094 -0.180 0.000 1.231 289 V CA 0.827 62.921 62.300 -0.343 0.000 1.100 289 V CB 0.246 31.635 31.823 -0.724 0.000 0.807 289 V HN 0.576 nan 8.190 nan 0.000 0.454 290 G N 0.784 109.512 108.800 -0.119 0.000 2.148 290 G HA2 -0.198 3.771 3.960 0.016 0.000 0.254 290 G HA3 -0.198 3.771 3.960 0.016 0.000 0.254 290 G C -0.184 174.704 174.900 -0.020 0.000 0.981 290 G CA 0.508 45.579 45.100 -0.047 0.000 0.670 290 G HN 0.505 nan 8.290 nan 0.000 0.528 291 D N -0.651 119.755 120.400 0.009 0.000 2.602 291 D HA 0.540 5.190 4.640 0.016 0.000 0.236 291 D C 0.352 176.771 176.300 0.199 0.000 1.209 291 D CA 0.400 54.439 54.000 0.065 0.000 0.831 291 D CB 1.343 42.161 40.800 0.030 0.000 1.478 291 D HN 0.301 nan 8.370 nan 0.000 0.438 292 T N -1.745 112.891 114.554 0.137 0.000 2.889 292 T HA 0.359 4.719 4.350 0.016 0.000 0.291 292 T C -1.721 172.884 174.700 -0.159 0.000 0.995 292 T CA -1.336 60.786 62.100 0.036 0.000 1.092 292 T CB 1.751 70.588 68.868 -0.052 0.000 0.954 292 T HN 0.080 nan 8.240 nan 0.000 0.506 293 P HA 0.071 nan 4.420 nan 0.000 0.234 293 P C -0.097 176.458 177.300 -1.241 0.000 1.167 293 P CA 0.545 62.724 63.100 -1.536 0.000 0.763 293 P CB -0.086 30.151 31.700 -2.438 0.000 0.835 294 F N -2.391 117.443 119.950 -0.192 0.000 2.810 294 F HA 0.261 4.798 4.527 0.016 0.000 0.353 294 F C 0.566 176.334 175.800 -0.053 0.000 1.227 294 F CA -1.636 56.307 58.000 -0.096 0.000 1.210 294 F CB -0.854 38.110 39.000 -0.060 0.000 1.039 294 F HN -0.230 nan 8.300 nan 0.000 0.509 295 Y N 2.291 122.582 120.300 -0.016 0.000 2.717 295 Y HA 0.355 4.915 4.550 0.016 0.000 0.330 295 Y C 0.279 176.181 175.900 0.003 0.000 1.217 295 Y CA -0.018 58.076 58.100 -0.010 0.000 1.506 295 Y CB 0.235 38.682 38.460 -0.021 0.000 1.268 295 Y HN 0.265 nan 8.280 nan 0.000 0.561 296 A N 4.490 126.878 122.820 -0.720 0.000 2.533 296 A HA 0.368 4.697 4.320 0.016 0.000 0.293 296 A C -0.050 177.134 177.584 -0.667 0.000 1.228 296 A CA -0.314 51.460 52.037 -0.438 0.000 0.689 296 A CB 0.832 19.707 19.000 -0.208 0.000 1.303 296 A HN 0.677 nan 8.150 nan 0.000 0.444 297 D N 0.244 120.494 120.400 -0.250 0.000 2.216 297 D HA 0.045 4.695 4.640 0.016 0.000 0.208 297 D C 1.293 177.491 176.300 -0.170 0.000 0.960 297 D CA 1.634 55.541 54.000 -0.155 0.000 0.861 297 D CB -0.126 40.662 40.800 -0.020 0.000 0.985 297 D HN 0.585 nan 8.370 nan 0.000 0.493 298 S N 0.107 115.707 115.700 -0.167 0.000 2.645 298 S HA 0.254 4.734 4.470 0.016 0.000 0.266 298 S C 1.415 175.847 174.600 -0.279 0.000 1.258 298 S CA -0.705 57.392 58.200 -0.171 0.000 0.990 298 S CB 1.301 64.424 63.200 -0.128 0.000 0.967 298 S HN 0.047 nan 8.310 nan 0.000 0.556 299 L N 1.065 122.094 121.223 -0.323 0.000 2.209 299 L HA -0.007 4.343 4.340 0.016 0.000 0.207 299 L C 2.539 178.839 176.870 -0.950 0.000 1.094 299 L CA 0.673 55.150 54.840 -0.606 0.000 0.790 299 L CB -0.936 40.808 42.059 -0.525 0.000 0.932 299 L HN 0.765 nan 8.230 nan 0.000 0.447 300 V N -1.717 117.906 119.914 -0.485 0.000 2.358 300 V HA -0.065 4.065 4.120 0.016 0.000 0.246 300 V C 2.576 178.575 176.094 -0.158 0.000 1.047 300 V CA 1.621 63.796 62.300 -0.208 0.000 1.035 300 V CB -1.905 29.918 31.823 0.000 0.000 0.658 300 V HN 0.384 nan 8.190 nan 0.000 0.452 301 G N 0.811 109.512 108.800 -0.165 0.000 2.599 301 G HA2 -0.327 3.643 3.960 0.016 0.000 0.219 301 G HA3 -0.327 3.643 3.960 0.016 0.000 0.219 301 G C 1.568 176.393 174.900 -0.124 0.000 1.193 301 G CA 2.325 47.355 45.100 -0.117 0.000 0.778 301 G HN 0.501 nan 8.290 nan 0.000 0.589 302 T N 0.780 115.196 114.554 -0.230 0.000 2.570 302 T HA -0.252 4.108 4.350 0.016 0.000 0.266 302 T C 2.126 176.776 174.700 -0.082 0.000 1.071 302 T CA 1.893 63.880 62.100 -0.188 0.000 1.172 302 T CB -0.563 68.116 68.868 -0.315 0.000 0.864 302 T HN 0.328 nan 8.240 nan 0.000 0.421 303 Y N 1.400 121.654 120.300 -0.076 0.000 2.114 303 Y HA -0.150 4.409 4.550 0.016 0.000 0.282 303 Y C 3.048 178.881 175.900 -0.112 0.000 1.165 303 Y CA 0.513 58.552 58.100 -0.102 0.000 1.148 303 Y CB -1.553 36.856 38.460 -0.085 0.000 0.972 303 Y HN 0.213 nan 8.280 nan 0.000 0.504 304 S N 0.018 115.761 115.700 0.073 0.000 2.359 304 S HA -0.286 4.194 4.470 0.016 0.000 0.222 304 S C 2.092 176.681 174.600 -0.018 0.000 1.038 304 S CA 2.098 60.307 58.200 0.016 0.000 1.051 304 S CB -0.273 62.929 63.200 0.003 0.000 0.944 304 S HN 0.494 nan 8.310 nan 0.000 0.433 305 K N 0.452 120.845 120.400 -0.012 0.000 2.103 305 K HA -0.033 4.296 4.320 0.016 0.000 0.207 305 K C 2.058 178.538 176.600 -0.200 0.000 1.048 305 K CA 1.764 58.054 56.287 0.005 0.000 0.930 305 K CB -0.365 32.225 32.500 0.150 0.000 0.716 305 K HN 0.478 nan 8.250 nan 0.000 0.444 306 I N 0.473 120.841 120.570 -0.338 0.000 2.179 306 I HA -0.281 3.899 4.170 0.016 0.000 0.242 306 I C 2.208 178.176 176.117 -0.247 0.000 1.088 306 I CA 0.944 61.907 61.300 -0.561 0.000 1.357 306 I CB -0.268 37.522 38.000 -0.351 0.000 1.051 306 I HN 0.181 nan 8.210 nan 0.000 0.409 307 M N -0.144 119.364 119.600 -0.153 0.000 2.175 307 M HA -0.168 4.322 4.480 0.016 0.000 0.264 307 M C 1.293 177.514 176.300 -0.132 0.000 1.063 307 M CA 1.462 56.693 55.300 -0.115 0.000 1.119 307 M CB -1.372 31.169 32.600 -0.100 0.000 1.377 307 M HN 0.095 nan 8.290 nan 0.000 0.415 308 D N -0.185 120.149 120.400 -0.109 0.000 2.400 308 D HA -0.043 4.607 4.640 0.016 0.000 0.243 308 D C 1.488 177.733 176.300 -0.092 0.000 1.184 308 D CA 0.114 54.049 54.000 -0.108 0.000 0.853 308 D CB -0.109 40.665 40.800 -0.042 0.000 0.944 308 D HN 0.488 nan 8.370 nan 0.000 0.501 309 H N -0.593 118.480 119.070 0.005 0.000 2.319 309 H HA -0.061 4.505 4.556 0.016 0.000 0.299 309 H C 1.762 177.186 175.328 0.161 0.000 1.092 309 H CA 1.364 57.492 56.048 0.133 0.000 1.302 309 H CB -0.216 29.682 29.762 0.226 0.000 1.373 309 H HN -0.034 nan 8.280 nan 0.000 0.497 310 K N -0.091 120.187 120.400 -0.202 0.000 2.242 310 K HA -0.189 4.140 4.320 0.016 0.000 0.206 310 K C 1.027 177.651 176.600 0.040 0.000 1.045 310 K CA 1.800 58.080 56.287 -0.011 0.000 0.930 310 K CB -0.072 32.343 32.500 -0.142 0.000 0.726 310 K HN 0.619 nan 8.250 nan 0.000 0.462 311 N N -1.332 117.381 118.700 0.020 0.000 2.382 311 N HA -0.035 4.715 4.740 0.016 0.000 0.200 311 N C 1.528 177.075 175.510 0.062 0.000 1.122 311 N CA 0.629 53.700 53.050 0.036 0.000 0.870 311 N CB 0.536 39.030 38.487 0.012 0.000 1.176 311 N HN 0.107 nan 8.380 nan 0.000 0.474 312 S N 0.800 116.563 115.700 0.105 0.000 2.453 312 S HA 0.017 4.497 4.470 0.016 0.000 0.231 312 S C 0.866 175.539 174.600 0.123 0.000 1.005 312 S CA 0.051 58.336 58.200 0.143 0.000 0.949 312 S CB -0.276 63.058 63.200 0.222 0.000 0.774 312 S HN 0.197 nan 8.310 nan 0.000 0.510 313 L N 2.767 124.064 121.223 0.122 0.000 2.305 313 L HA 0.608 4.958 4.340 0.016 0.000 0.281 313 L C -0.316 176.431 176.870 -0.206 0.000 1.085 313 L CA -0.284 54.491 54.840 -0.108 0.000 0.813 313 L CB 0.714 42.732 42.059 -0.068 0.000 1.157 313 L HN 0.649 nan 8.230 nan 0.000 0.436 314 C N 1.266 120.348 119.300 -0.363 0.000 3.216 314 C HA 0.520 4.990 4.460 0.016 0.000 0.346 314 C C -1.186 173.592 174.990 -0.353 0.000 1.384 314 C CA -1.527 57.263 59.018 -0.380 0.000 1.208 314 C CB 0.296 27.984 27.740 -0.087 0.000 1.483 314 C HN 0.692 nan 8.230 nan 0.000 0.453 315 F N 2.193 122.211 119.950 0.113 0.000 2.415 315 F HA 0.648 5.185 4.527 0.016 0.000 0.348 315 F C -1.519 174.292 175.800 0.019 0.000 1.119 315 F CA -1.843 56.203 58.000 0.077 0.000 1.069 315 F CB 0.624 39.629 39.000 0.009 0.000 1.124 315 F HN 0.502 nan 8.300 nan 0.000 0.472 316 P HA -0.004 nan 4.420 nan 0.000 0.265 316 P C 0.130 177.468 177.300 0.063 0.000 1.187 316 P CA 0.077 63.223 63.100 0.077 0.000 0.766 316 P CB 0.799 32.517 31.700 0.031 0.000 0.820 317 E N 1.518 121.742 120.200 0.039 0.000 2.418 317 E HA -0.143 4.217 4.350 0.016 0.000 0.197 317 E C 0.861 177.458 176.600 -0.005 0.000 1.026 317 E CA 0.884 57.297 56.400 0.021 0.000 0.862 317 E CB -0.090 29.619 29.700 0.015 0.000 0.799 317 E HN 0.606 nan 8.360 nan 0.000 0.518 318 D N 1.010 121.404 120.400 -0.010 0.000 2.367 318 D HA 0.037 4.687 4.640 0.016 0.000 0.207 318 D C 0.611 176.885 176.300 -0.042 0.000 1.034 318 D CA -0.070 53.914 54.000 -0.026 0.000 0.861 318 D CB -0.019 40.766 40.800 -0.025 0.000 0.943 318 D HN 0.002 nan 8.370 nan 0.000 0.515 319 A N 1.056 123.851 122.820 -0.042 0.000 2.488 319 A HA 0.207 4.536 4.320 0.016 0.000 0.249 319 A C 0.069 177.599 177.584 -0.091 0.000 1.083 319 A CA -0.249 51.744 52.037 -0.073 0.000 0.768 319 A CB -0.003 18.953 19.000 -0.074 0.000 1.017 319 A HN 0.234 nan 8.150 nan 0.000 0.496 320 E N 2.816 122.955 120.200 -0.102 0.000 2.028 320 E HA 0.491 4.851 4.350 0.016 0.000 0.266 320 E C -0.934 175.591 176.600 -0.125 0.000 0.962 320 E CA -0.030 56.309 56.400 -0.103 0.000 0.784 320 E CB 0.760 30.409 29.700 -0.086 0.000 1.114 320 E HN 0.532 nan 8.360 nan 0.000 0.414 321 I N 1.783 122.257 120.570 -0.161 0.000 2.689 321 I HA 0.189 4.369 4.170 0.016 0.000 0.299 321 I C 0.583 176.595 176.117 -0.175 0.000 1.059 321 I CA -0.990 60.194 61.300 -0.194 0.000 1.055 321 I CB 2.343 40.141 38.000 -0.337 0.000 1.243 321 I HN 0.435 nan 8.210 nan 0.000 0.425 322 S N 3.535 119.162 115.700 -0.121 0.000 2.593 322 S HA 0.115 4.595 4.470 0.016 0.000 0.269 322 S C 0.907 175.401 174.600 -0.177 0.000 1.334 322 S CA -0.437 57.699 58.200 -0.107 0.000 1.015 322 S CB 1.642 64.844 63.200 0.004 0.000 0.912 322 S HN 0.759 nan 8.310 nan 0.000 0.541 323 K N 0.741 121.017 120.400 -0.207 0.000 2.063 323 K HA -0.197 4.133 4.320 0.016 0.000 0.208 323 K C 1.773 178.283 176.600 -0.151 0.000 1.048 323 K CA 1.968 58.117 56.287 -0.230 0.000 0.928 323 K CB -0.521 31.811 32.500 -0.279 0.000 0.713 323 K HN 0.776 nan 8.250 nan 0.000 0.442 324 H N -0.292 118.785 119.070 0.012 0.000 2.387 324 H HA 0.005 4.571 4.556 0.016 0.000 0.299 324 H C 1.932 177.260 175.328 -0.000 0.000 1.090 324 H CA 1.494 57.615 56.048 0.122 0.000 1.332 324 H CB -0.457 29.436 29.762 0.218 0.000 1.386 324 H HN 0.423 nan 8.280 nan 0.000 0.516 325 A N 1.185 123.989 122.820 -0.026 0.000 1.969 325 A HA -0.135 4.195 4.320 0.016 0.000 0.218 325 A C 2.341 179.698 177.584 -0.379 0.000 1.169 325 A CA 1.248 53.013 52.037 -0.454 0.000 0.635 325 A CB -0.177 18.608 19.000 -0.359 0.000 0.810 325 A HN 0.318 nan 8.150 nan 0.000 0.445 326 K N -0.085 120.129 120.400 -0.310 0.000 2.057 326 K HA -0.117 4.213 4.320 0.016 0.000 0.206 326 K C 1.747 178.312 176.600 -0.058 0.000 1.050 326 K CA 1.584 57.683 56.287 -0.313 0.000 0.935 326 K CB -0.311 31.870 32.500 -0.532 0.000 0.715 326 K HN 0.627 nan 8.250 nan 0.000 0.439 327 N N 1.166 119.870 118.700 0.006 0.000 2.069 327 N HA -0.200 4.550 4.740 0.016 0.000 0.191 327 N C 1.787 177.319 175.510 0.037 0.000 1.031 327 N CA 0.874 53.989 53.050 0.109 0.000 0.852 327 N CB -0.140 38.501 38.487 0.256 0.000 1.018 327 N HN 0.011 nan 8.380 nan 0.000 0.423 328 L N 1.211 122.320 121.223 -0.189 0.000 2.017 328 L HA -0.039 4.311 4.340 0.016 0.000 0.208 328 L C 1.900 178.609 176.870 -0.270 0.000 1.073 328 L CA 1.379 55.879 54.840 -0.566 0.000 0.745 328 L CB -0.416 41.023 42.059 -1.033 0.000 0.894 328 L HN 0.204 nan 8.230 nan 0.000 0.432 329 I N -1.197 119.314 120.570 -0.098 0.000 2.208 329 I HA -0.410 3.770 4.170 0.016 0.000 0.245 329 I C 2.398 178.597 176.117 0.135 0.000 1.097 329 I CA 1.545 62.920 61.300 0.125 0.000 1.363 329 I CB -0.298 37.853 38.000 0.251 0.000 1.051 329 I HN 0.420 nan 8.210 nan 0.000 0.413 330 C N 0.255 119.632 119.300 0.129 0.000 2.450 330 C HA 0.002 4.472 4.460 0.016 0.000 0.279 330 C C 3.037 178.079 174.990 0.087 0.000 1.335 330 C CA 0.634 59.730 59.018 0.131 0.000 1.749 330 C CB -1.159 26.682 27.740 0.168 0.000 1.963 330 C HN 0.586 nan 8.230 nan 0.000 0.501 331 A N -0.637 122.189 122.820 0.009 0.000 2.067 331 A HA -0.059 4.271 4.320 0.016 0.000 0.219 331 A C 1.697 179.275 177.584 -0.009 0.000 1.158 331 A CA 1.412 53.425 52.037 -0.041 0.000 0.661 331 A CB -0.489 18.420 19.000 -0.152 0.000 0.801 331 A HN 0.507 nan 8.150 nan 0.000 0.452 332 F N -0.628 119.346 119.950 0.040 0.000 2.317 332 F HA 0.283 4.819 4.527 0.016 0.000 0.290 332 F C 0.889 176.692 175.800 0.006 0.000 1.075 332 F CA -0.016 58.015 58.000 0.052 0.000 1.380 332 F CB -0.146 38.856 39.000 0.003 0.000 1.093 332 F HN -0.056 nan 8.300 nan 0.000 0.524 333 L N 2.078 123.336 121.223 0.059 0.000 2.387 333 L HA 0.308 4.658 4.340 0.016 0.000 0.267 333 L C -0.388 176.512 176.870 0.050 0.000 1.197 333 L CA -0.107 54.581 54.840 -0.253 0.000 1.070 333 L CB -1.172 40.650 42.059 -0.396 0.000 1.349 333 L HN 0.145 nan 8.230 nan 0.000 0.422 334 T N -2.510 112.184 114.554 0.233 0.000 2.661 334 T HA 0.278 4.638 4.350 0.016 0.000 0.305 334 T C -1.235 173.565 174.700 0.166 0.000 1.441 334 T CA -1.170 60.995 62.100 0.108 0.000 0.999 334 T CB 1.104 70.096 68.868 0.205 0.000 1.650 334 T HN 0.151 nan 8.240 nan 0.000 0.489 335 D N 0.424 120.938 120.400 0.191 0.000 2.255 335 D HA 0.411 5.060 4.640 0.016 0.000 0.249 335 D C 1.529 177.905 176.300 0.126 0.000 1.078 335 D CA -0.968 53.116 54.000 0.140 0.000 0.896 335 D CB 0.931 41.827 40.800 0.160 0.000 1.194 335 D HN 0.676 nan 8.370 nan 0.000 0.429 336 R N 2.044 122.593 120.500 0.083 0.000 2.165 336 R HA -0.318 4.032 4.340 0.016 0.000 0.254 336 R C 0.990 177.355 176.300 0.109 0.000 1.153 336 R CA 1.466 57.627 56.100 0.101 0.000 0.971 336 R CB -0.670 29.662 30.300 0.052 0.000 0.878 336 R HN 0.400 nan 8.270 nan 0.000 0.449 337 E N 0.788 121.042 120.200 0.091 0.000 2.160 337 E HA -0.137 4.222 4.350 0.016 0.000 0.195 337 E C 1.927 178.583 176.600 0.093 0.000 0.991 337 E CA 1.785 58.235 56.400 0.084 0.000 0.810 337 E CB -0.000 29.743 29.700 0.072 0.000 0.742 337 E HN 0.537 nan 8.360 nan 0.000 0.466 338 V N -1.850 118.130 119.914 0.110 0.000 3.605 338 V HA 0.226 4.356 4.120 0.016 0.000 0.284 338 V C 1.002 177.171 176.094 0.127 0.000 1.386 338 V CA -0.442 61.924 62.300 0.110 0.000 1.053 338 V CB -0.352 31.536 31.823 0.108 0.000 0.857 338 V HN -0.010 nan 8.190 nan 0.000 0.436 339 R N 1.143 121.742 120.500 0.165 0.000 2.590 339 R HA 0.275 4.624 4.340 0.016 0.000 0.274 339 R C -0.218 176.199 176.300 0.195 0.000 1.061 339 R CA -0.568 55.661 56.100 0.216 0.000 1.081 339 R CB 0.675 31.158 30.300 0.305 0.000 0.984 339 R HN 0.393 nan 8.270 nan 0.000 0.448 340 L N 4.444 125.750 121.223 0.138 0.000 2.513 340 L HA 0.151 4.500 4.340 0.016 0.000 0.272 340 L C 1.044 177.980 176.870 0.110 0.000 1.187 340 L CA 2.108 56.966 54.840 0.030 0.000 0.895 340 L CB 0.932 42.855 42.059 -0.228 0.000 1.147 340 L HN 0.986 nan 8.230 nan 0.000 0.483 341 G N 3.724 112.557 108.800 0.056 0.000 2.179 341 G HA2 -0.258 3.712 3.960 0.016 0.000 0.220 341 G HA3 -0.258 3.712 3.960 0.016 0.000 0.220 341 G C 1.118 176.202 174.900 0.308 0.000 0.990 341 G CA 0.352 45.495 45.100 0.073 0.000 0.646 341 G HN 0.820 nan 8.290 nan 0.000 0.517 342 R N 0.251 120.892 120.500 0.235 0.000 2.235 342 R HA 0.048 4.398 4.340 0.016 0.000 0.213 342 R C 0.927 177.303 176.300 0.127 0.000 1.059 342 R CA 1.440 57.650 56.100 0.184 0.000 0.997 342 R CB -0.261 30.126 30.300 0.144 0.000 0.884 342 R HN 0.296 nan 8.270 nan 0.000 0.462 343 N N 0.937 119.699 118.700 0.103 0.000 2.279 343 N HA 0.167 4.917 4.740 0.016 0.000 0.226 343 N C 0.183 175.734 175.510 0.068 0.000 1.126 343 N CA 0.863 53.954 53.050 0.069 0.000 0.846 343 N CB 1.126 39.639 38.487 0.043 0.000 1.050 343 N HN 0.495 nan 8.380 nan 0.000 0.502 344 G N -0.266 108.605 108.800 0.117 0.000 2.756 344 G HA2 -0.247 3.722 3.960 0.016 0.000 0.678 344 G HA3 -0.247 3.722 3.960 0.016 0.000 0.678 344 G C 0.496 175.424 174.900 0.047 0.000 1.349 344 G CA -0.271 44.906 45.100 0.128 0.000 0.847 344 G HN 0.073 nan 8.290 nan 0.000 0.548 345 V N 0.169 120.106 119.914 0.039 0.000 2.809 345 V HA 0.012 4.142 4.120 0.016 0.000 0.256 345 V C 2.611 178.556 176.094 -0.249 0.000 1.080 345 V CA 2.911 65.133 62.300 -0.129 0.000 1.102 345 V CB -0.086 31.723 31.823 -0.023 0.000 0.705 345 V HN 0.842 nan 8.190 nan 0.000 0.475 346 E N 1.245 121.344 120.200 -0.168 0.000 2.130 346 E HA -0.269 4.091 4.350 0.016 0.000 0.196 346 E C 2.100 178.597 176.600 -0.171 0.000 0.998 346 E CA 2.117 58.401 56.400 -0.194 0.000 0.806 346 E CB -0.226 29.410 29.700 -0.108 0.000 0.738 346 E HN 0.908 nan 8.360 nan 0.000 0.459 347 E N -0.411 119.719 120.200 -0.117 0.000 2.152 347 E HA -0.130 4.230 4.350 0.016 0.000 0.192 347 E C 2.209 178.768 176.600 -0.068 0.000 0.983 347 E CA 0.967 57.323 56.400 -0.073 0.000 0.818 347 E CB -0.410 29.264 29.700 -0.044 0.000 0.758 347 E HN 0.287 nan 8.360 nan 0.000 0.467 348 I N 1.657 122.134 120.570 -0.156 0.000 2.099 348 I HA -0.273 3.907 4.170 0.016 0.000 0.239 348 I C 2.518 178.606 176.117 -0.048 0.000 1.066 348 I CA 1.494 62.720 61.300 -0.122 0.000 1.324 348 I CB -0.254 37.552 38.000 -0.325 0.000 1.037 348 I HN 0.005 nan 8.210 nan 0.000 0.401 349 K N 0.005 120.157 120.400 -0.413 0.000 2.293 349 K HA -0.284 4.046 4.320 0.016 0.000 0.204 349 K C 1.984 178.560 176.600 -0.041 0.000 1.045 349 K CA 1.452 57.278 56.287 -0.770 0.000 0.933 349 K CB -0.094 31.656 32.500 -1.250 0.000 0.736 349 K HN 0.228 nan 8.250 nan 0.000 0.463 350 Q N -0.483 119.349 119.800 0.052 0.000 2.356 350 Q HA -0.013 4.337 4.340 0.016 0.000 0.205 350 Q C -0.111 176.015 176.000 0.210 0.000 0.901 350 Q CA 0.003 55.882 55.803 0.127 0.000 0.938 350 Q CB 0.321 29.071 28.738 0.020 0.000 1.081 350 Q HN 0.224 nan 8.270 nan 0.000 0.517 351 H N 0.984 120.201 119.070 0.244 0.000 2.928 351 H HA -0.015 4.551 4.556 0.016 0.000 0.338 351 H C -1.703 173.719 175.328 0.157 0.000 1.047 351 H CA -1.047 55.109 56.048 0.179 0.000 1.435 351 H CB 1.263 31.141 29.762 0.194 0.000 1.428 351 H HN 0.095 nan 8.280 nan 0.000 0.590 352 P HA -0.240 nan 4.420 nan 0.000 0.216 352 P C 1.618 178.887 177.300 -0.052 0.000 1.157 352 P CA 1.123 64.071 63.100 -0.253 0.000 0.880 352 P CB -0.284 30.905 31.700 -0.851 0.000 0.791 353 F N 0.038 120.031 119.950 0.072 0.000 2.167 353 F HA -0.247 4.290 4.527 0.016 0.000 0.301 353 F C 1.778 177.476 175.800 -0.170 0.000 1.066 353 F CA 1.546 59.492 58.000 -0.089 0.000 1.285 353 F CB -1.009 37.807 39.000 -0.306 0.000 1.032 353 F HN -0.227 nan 8.300 nan 0.000 0.495 354 F N 0.447 120.417 119.950 0.033 0.000 2.615 354 F HA 0.075 4.612 4.527 0.017 0.000 0.297 354 F C 1.168 176.797 175.800 -0.285 0.000 1.124 354 F CA 0.497 58.434 58.000 -0.105 0.000 1.451 354 F CB -0.929 38.248 39.000 0.296 0.000 1.103 354 F HN -0.226 nan 8.300 nan 0.000 0.569 355 K N 2.739 123.111 120.400 -0.047 0.000 2.504 355 K HA 0.001 4.331 4.320 0.016 0.000 0.278 355 K C -0.291 176.135 176.600 -0.290 0.000 1.025 355 K CA 0.476 56.670 56.287 -0.155 0.000 1.093 355 K CB -0.294 32.145 32.500 -0.102 0.000 0.873 355 K HN 0.590 nan 8.250 nan 0.000 0.483 356 N N 0.918 119.377 118.700 -0.402 0.000 3.308 356 N HA 0.265 5.015 4.740 0.016 0.000 0.276 356 N C -1.008 174.245 175.510 -0.429 0.000 1.533 356 N CA -0.756 52.017 53.050 -0.461 0.000 0.878 356 N CB 0.799 38.855 38.487 -0.718 0.000 1.566 356 N HN 0.324 nan 8.380 nan 0.000 0.546 357 D N -1.490 118.693 120.400 -0.361 0.000 2.441 357 D HA 0.128 4.778 4.640 0.016 0.000 0.210 357 D C 0.464 176.632 176.300 -0.221 0.000 1.102 357 D CA 0.526 54.376 54.000 -0.249 0.000 0.840 357 D CB 0.500 41.211 40.800 -0.148 0.000 0.990 357 D HN 0.436 nan 8.370 nan 0.000 0.505 358 Q N -0.443 119.185 119.800 -0.287 0.000 2.376 358 Q HA 0.119 4.469 4.340 0.016 0.000 0.206 358 Q C 0.169 176.212 176.000 0.071 0.000 0.921 358 Q CA 0.352 56.116 55.803 -0.065 0.000 0.911 358 Q CB 0.645 29.428 28.738 0.076 0.000 1.032 358 Q HN 0.347 nan 8.270 nan 0.000 0.510 359 W N -0.661 120.612 121.300 -0.046 0.000 3.005 359 W HA 0.518 5.189 4.660 0.017 0.000 0.343 359 W C -1.272 175.178 176.519 -0.116 0.000 1.243 359 W CA -0.968 56.345 57.345 -0.053 0.000 1.186 359 W CB 0.093 29.538 29.460 -0.024 0.000 1.453 359 W HN 0.032 nan 8.180 nan 0.000 0.575 360 N N -1.498 117.395 118.700 0.323 0.000 2.966 360 N HA 0.455 5.205 4.740 0.016 0.000 0.314 360 N C -0.358 175.332 175.510 0.300 0.000 1.397 360 N CA -0.922 52.248 53.050 0.199 0.000 0.776 360 N CB 1.079 39.646 38.487 0.133 0.000 1.576 360 N HN 0.492 nan 8.380 nan 0.000 0.592 361 W N -0.762 120.710 121.300 0.286 0.000 2.721 361 W HA 0.104 4.774 4.660 0.016 0.000 0.245 361 W C 0.330 176.930 176.519 0.134 0.000 1.276 361 W CA 0.189 57.647 57.345 0.188 0.000 1.342 361 W CB 0.131 29.651 29.460 0.101 0.000 1.135 361 W HN 0.526 nan 8.180 nan 0.000 0.654 362 D N -1.704 118.874 120.400 0.297 0.000 2.454 362 D HA -0.019 4.631 4.640 0.016 0.000 0.219 362 D C 1.219 177.608 176.300 0.150 0.000 1.081 362 D CA 0.708 54.833 54.000 0.208 0.000 0.867 362 D CB -0.263 40.637 40.800 0.166 0.000 1.054 362 D HN 0.489 nan 8.370 nan 0.000 0.500 363 N N 0.349 119.141 118.700 0.154 0.000 2.197 363 N HA 0.094 4.843 4.740 0.016 0.000 0.201 363 N C 1.872 177.454 175.510 0.120 0.000 1.148 363 N CA -0.180 52.940 53.050 0.116 0.000 0.883 363 N CB 0.290 38.848 38.487 0.118 0.000 1.012 363 N HN -0.078 nan 8.380 nan 0.000 0.507 364 I N 1.290 121.929 120.570 0.115 0.000 2.236 364 I HA -0.271 3.908 4.170 0.016 0.000 0.249 364 I C 2.266 178.487 176.117 0.172 0.000 1.102 364 I CA 1.331 62.650 61.300 0.032 0.000 1.365 364 I CB 0.042 37.790 38.000 -0.419 0.000 1.051 364 I HN 0.206 nan 8.210 nan 0.000 0.420 365 R N 0.301 120.872 120.500 0.119 0.000 2.313 365 R HA -0.033 4.317 4.340 0.016 0.000 0.199 365 R C 1.570 177.749 176.300 -0.201 0.000 0.958 365 R CA 0.577 56.707 56.100 0.050 0.000 1.047 365 R CB 0.106 30.253 30.300 -0.255 0.000 0.955 365 R HN 0.541 nan 8.270 nan 0.000 0.481 366 E N -0.505 119.668 120.200 -0.045 0.000 2.364 366 E HA -0.030 4.330 4.350 0.016 0.000 0.196 366 E C 0.832 177.440 176.600 0.014 0.000 0.990 366 E CA 0.498 56.852 56.400 -0.077 0.000 0.886 366 E CB 0.440 30.119 29.700 -0.035 0.000 0.866 366 E HN 0.234 nan 8.360 nan 0.000 0.493 367 T N -0.617 114.030 114.554 0.155 0.000 2.732 367 T HA 0.389 4.749 4.350 0.016 0.000 0.287 367 T C 0.337 175.147 174.700 0.184 0.000 0.993 367 T CA -0.469 61.734 62.100 0.172 0.000 0.966 367 T CB 1.248 70.262 68.868 0.242 0.000 1.047 367 T HN 0.012 nan 8.240 nan 0.000 0.527 368 A N 1.177 124.036 122.820 0.064 0.000 2.404 368 A HA 0.614 4.944 4.320 0.016 0.000 0.273 368 A C 0.909 178.344 177.584 -0.249 0.000 1.144 368 A CA -0.318 51.706 52.037 -0.021 0.000 0.806 368 A CB -1.008 17.956 19.000 -0.059 0.000 1.080 368 A HN 1.394 nan 8.150 nan 0.000 0.509 369 A N 4.647 127.321 122.820 -0.243 0.000 2.498 369 A HA 0.462 4.792 4.320 0.016 0.000 0.239 369 A C -1.122 176.020 177.584 -0.738 0.000 1.068 369 A CA -0.751 50.841 52.037 -0.741 0.000 0.766 369 A CB -0.205 18.586 19.000 -0.348 0.000 1.003 369 A HN 0.647 nan 8.150 nan 0.000 0.497 370 P HA 0.023 nan 4.420 nan 0.000 0.221 370 P C -0.214 176.508 177.300 -0.963 0.000 1.150 370 P CA 0.839 63.285 63.100 -1.090 0.000 0.800 370 P CB 0.095 30.734 31.700 -1.770 0.000 0.787 371 V N 0.437 119.916 119.914 -0.726 0.000 2.443 371 V HA 0.215 4.345 4.120 0.016 0.000 0.293 371 V C -0.333 175.614 176.094 -0.245 0.000 1.021 371 V CA -0.830 61.167 62.300 -0.505 0.000 0.848 371 V CB 2.417 33.883 31.823 -0.595 0.000 0.998 371 V HN -0.326 nan 8.190 nan 0.000 0.424 372 V N 6.594 126.424 119.914 -0.141 0.000 2.370 372 V HA 0.443 4.573 4.120 0.016 0.000 0.283 372 V C -2.104 173.978 176.094 -0.020 0.000 1.023 372 V CA -1.814 60.454 62.300 -0.054 0.000 0.857 372 V CB 1.435 33.245 31.823 -0.023 0.000 0.985 372 V HN 0.745 nan 8.190 nan 0.000 0.443 373 P HA 0.347 nan 4.420 nan 0.000 0.271 373 P C -0.819 176.489 177.300 0.014 0.000 1.216 373 P CA -0.368 62.731 63.100 -0.003 0.000 0.776 373 P CB 0.452 32.136 31.700 -0.026 0.000 0.881 374 E N 2.568 122.785 120.200 0.028 0.000 2.183 374 E HA 0.444 4.804 4.350 0.016 0.000 0.250 374 E C -1.035 175.589 176.600 0.040 0.000 0.901 374 E CA -0.389 56.032 56.400 0.034 0.000 0.741 374 E CB 0.245 29.969 29.700 0.040 0.000 1.182 374 E HN 0.245 nan 8.360 nan 0.000 0.425 375 L N 2.414 123.659 121.223 0.037 0.000 2.294 375 L HA 0.308 4.658 4.340 0.016 0.000 0.283 375 L C 0.874 177.775 176.870 0.053 0.000 1.015 375 L CA -0.565 54.306 54.840 0.052 0.000 0.831 375 L CB 1.526 43.615 42.059 0.050 0.000 1.217 375 L HN 0.604 nan 8.230 nan 0.000 0.420 376 S N 0.003 115.738 115.700 0.058 0.000 2.489 376 S HA 0.018 4.498 4.470 0.016 0.000 0.228 376 S C 0.778 175.408 174.600 0.051 0.000 0.995 376 S CA 0.341 58.571 58.200 0.050 0.000 0.934 376 S CB -0.118 63.111 63.200 0.047 0.000 0.771 376 S HN 0.713 nan 8.310 nan 0.000 0.522 377 S N 0.897 116.636 115.700 0.065 0.000 2.705 377 S HA 0.421 4.901 4.470 0.016 0.000 0.280 377 S C -0.417 174.232 174.600 0.082 0.000 1.174 377 S CA -0.176 58.061 58.200 0.062 0.000 0.823 377 S CB 1.130 64.364 63.200 0.057 0.000 1.162 377 S HN 0.132 nan 8.310 nan 0.000 0.487 378 D N 0.266 120.711 120.400 0.073 0.000 2.349 378 D HA 0.021 4.671 4.640 0.016 0.000 0.224 378 D C 1.309 177.683 176.300 0.124 0.000 1.029 378 D CA 0.506 54.563 54.000 0.095 0.000 0.879 378 D CB -0.551 40.283 40.800 0.057 0.000 0.906 378 D HN 0.742 nan 8.370 nan 0.000 0.528 379 I N -2.833 117.793 120.570 0.094 0.000 3.947 379 I HA 0.258 4.438 4.170 0.016 0.000 0.327 379 I C -0.250 175.932 176.117 0.107 0.000 1.519 379 I CA -0.656 60.680 61.300 0.060 0.000 1.122 379 I CB 0.210 38.212 38.000 0.004 0.000 1.146 379 I HN -0.337 nan 8.210 nan 0.000 0.442 380 D N 2.975 123.472 120.400 0.161 0.000 2.412 380 D HA 0.009 4.659 4.640 0.016 0.000 0.257 380 D C 0.721 177.189 176.300 0.279 0.000 1.217 380 D CA 0.454 54.557 54.000 0.171 0.000 0.897 380 D CB 1.122 42.006 40.800 0.139 0.000 1.132 380 D HN 0.448 nan 8.370 nan 0.000 0.493 381 S N 1.224 117.078 115.700 0.256 0.000 2.624 381 S HA 0.057 4.537 4.470 0.016 0.000 0.246 381 S C 1.377 176.204 174.600 0.378 0.000 1.072 381 S CA -0.041 58.398 58.200 0.399 0.000 1.045 381 S CB -0.262 63.080 63.200 0.238 0.000 0.851 381 S HN 0.340 nan 8.310 nan 0.000 0.480 382 S N 1.927 117.775 115.700 0.246 0.000 2.440 382 S HA -0.093 4.386 4.470 0.016 0.000 0.238 382 S C 1.200 175.867 174.600 0.111 0.000 1.010 382 S CA 0.767 59.062 58.200 0.158 0.000 0.972 382 S CB -0.585 62.679 63.200 0.106 0.000 0.774 382 S HN 0.562 nan 8.310 nan 0.000 0.501 383 N N 0.692 119.433 118.700 0.069 0.000 2.383 383 N HA 0.326 5.076 4.740 0.016 0.000 0.192 383 N C -0.799 174.432 175.510 -0.464 0.000 1.141 383 N CA 0.178 53.097 53.050 -0.220 0.000 0.851 383 N CB -0.115 38.136 38.487 -0.394 0.000 0.976 383 N HN 0.453 nan 8.380 nan 0.000 0.465 384 F N -0.014 119.994 119.950 0.097 0.000 2.579 384 F HA 0.379 4.916 4.527 0.017 0.000 0.324 384 F C 0.455 176.302 175.800 0.079 0.000 1.058 384 F CA -1.201 56.856 58.000 0.095 0.000 0.944 384 F CB 1.221 40.293 39.000 0.119 0.000 1.245 384 F HN -0.269 nan 8.300 nan 0.000 0.477 385 D N 0.450 121.007 120.400 0.262 0.000 2.253 385 D HA 0.189 4.839 4.640 0.016 0.000 0.249 385 D C -0.735 175.656 176.300 0.152 0.000 1.049 385 D CA -0.331 53.768 54.000 0.165 0.000 0.929 385 D CB 0.893 41.768 40.800 0.125 0.000 1.176 385 D HN 0.339 nan 8.370 nan 0.000 0.437 386 D N 0.516 120.980 120.400 0.107 0.000 2.400 386 D HA 0.096 4.746 4.640 0.016 0.000 0.238 386 D C 0.347 176.692 176.300 0.075 0.000 1.157 386 D CA 0.166 54.215 54.000 0.082 0.000 0.889 386 D CB 0.893 41.730 40.800 0.061 0.000 1.199 386 D HN 0.139 nan 8.370 nan 0.000 0.436 387 I N 1.018 121.623 120.570 0.058 0.000 2.648 387 I HA 0.364 4.544 4.170 0.016 0.000 0.304 387 I C 0.511 176.647 176.117 0.031 0.000 1.009 387 I CA -0.505 60.824 61.300 0.048 0.000 1.114 387 I CB 1.591 39.617 38.000 0.043 0.000 1.293 387 I HN 0.347 nan 8.210 nan 0.000 0.449 400 P HA 0.649 nan 4.420 nan 0.000 0.291 400 P C -0.869 176.272 177.300 -0.267 0.000 1.304 400 P CA -0.833 62.034 63.100 -0.389 0.000 0.929 400 P CB 1.958 33.416 31.700 -0.402 0.000 1.317 401 K N -0.325 119.986 120.400 -0.148 0.000 2.230 401 K HA 0.510 4.840 4.320 0.016 0.000 0.219 401 K C 1.082 177.666 176.600 -0.027 0.000 1.033 401 K CA -0.129 56.115 56.287 -0.073 0.000 0.937 401 K CB -1.026 31.443 32.500 -0.051 0.000 1.018 401 K HN 0.426 nan 8.250 nan 0.000 0.463 402 A N 1.734 124.543 122.820 -0.019 0.000 2.455 402 A HA 0.111 4.441 4.320 0.016 0.000 0.244 402 A C -0.411 177.216 177.584 0.072 0.000 1.099 402 A CA -0.273 51.782 52.037 0.030 0.000 0.786 402 A CB -0.402 18.605 19.000 0.012 0.000 1.051 402 A HN 0.434 nan 8.150 nan 0.000 0.508 403 F N 2.075 122.028 119.950 0.004 0.000 2.462 403 F HA 0.342 4.879 4.527 0.016 0.000 0.360 403 F C 1.088 176.899 175.800 0.018 0.000 1.134 403 F CA -0.010 58.005 58.000 0.026 0.000 1.148 403 F CB 0.308 39.326 39.000 0.030 0.000 1.147 403 F HN 0.343 nan 8.300 nan 0.000 0.550 404 V N 3.603 123.201 119.914 -0.526 0.000 2.300 404 V HA 0.322 4.452 4.120 0.016 0.000 0.241 404 V C 1.513 177.217 176.094 -0.650 0.000 1.034 404 V CA 0.672 62.708 62.300 -0.440 0.000 1.021 404 V CB -1.373 30.297 31.823 -0.255 0.000 0.662 404 V HN 1.410 nan 8.190 nan 0.000 0.458 405 G N 1.541 109.855 108.800 -0.810 0.000 2.270 405 G HA2 -0.206 3.763 3.960 0.016 0.000 0.224 405 G HA3 -0.206 3.763 3.960 0.016 0.000 0.224 405 G C 0.203 175.011 174.900 -0.154 0.000 1.079 405 G CA 0.270 44.974 45.100 -0.660 0.000 0.807 405 G HN 0.436 nan 8.290 nan 0.000 0.492 406 N N -0.157 118.509 118.700 -0.056 0.000 2.381 406 N HA -0.062 4.688 4.740 0.016 0.000 0.182 406 N C 1.998 177.662 175.510 0.258 0.000 1.025 406 N CA 1.096 54.198 53.050 0.087 0.000 0.888 406 N CB 0.024 38.566 38.487 0.091 0.000 0.965 406 N HN 0.554 nan 8.380 nan 0.000 0.438 407 Q N 0.692 120.640 119.800 0.247 0.000 2.389 407 Q HA 0.139 4.489 4.340 0.016 0.000 0.204 407 Q C 2.257 178.484 176.000 0.378 0.000 0.944 407 Q CA -0.012 56.023 55.803 0.386 0.000 0.908 407 Q CB -0.000 28.877 28.738 0.233 0.000 1.002 407 Q HN 0.438 nan 8.270 nan 0.000 0.493 408 L N 1.594 122.961 121.223 0.240 0.000 2.010 408 L HA -0.218 4.132 4.340 0.016 0.000 0.219 408 L C -0.318 176.676 176.870 0.207 0.000 1.077 408 L CA 1.873 56.836 54.840 0.205 0.000 0.773 408 L CB -2.345 39.803 42.059 0.150 0.000 0.892 408 L HN 0.189 nan 8.230 nan 0.000 0.436 409 P HA -0.162 nan 4.420 nan 0.000 0.226 409 P C 1.260 178.595 177.300 0.059 0.000 1.153 409 P CA 1.430 64.560 63.100 0.049 0.000 0.777 409 P CB -0.057 31.521 31.700 -0.204 0.000 0.794 410 F N -0.557 119.540 119.950 0.246 0.000 2.776 410 F HA 0.216 4.752 4.527 0.015 0.000 0.300 410 F C 1.574 177.548 175.800 0.291 0.000 1.116 410 F CA -0.416 57.633 58.000 0.082 0.000 1.375 410 F CB -0.600 38.322 39.000 -0.131 0.000 1.109 410 F HN -0.252 nan 8.300 nan 0.000 0.585 411 I N 0.713 121.575 120.570 0.487 0.000 2.618 411 I HA 0.163 4.343 4.170 0.016 0.000 0.284 411 I C 1.407 177.847 176.117 0.538 0.000 1.146 411 I CA 0.757 62.310 61.300 0.422 0.000 1.425 411 I CB 0.040 38.221 38.000 0.300 0.000 1.383 411 I HN 0.432 nan 8.210 nan 0.000 0.562 412 G N 4.917 113.995 108.800 0.464 0.000 2.141 412 G HA2 -0.337 3.632 3.960 0.016 0.000 0.242 412 G HA3 -0.337 3.632 3.960 0.016 0.000 0.242 412 G C 0.430 175.736 174.900 0.677 0.000 0.982 412 G CA 0.365 45.724 45.100 0.432 0.000 0.662 412 G HN 0.672 nan 8.290 nan 0.000 0.527 413 F N 1.487 121.766 119.950 0.548 0.000 2.262 413 F HA 0.300 4.838 4.527 0.018 0.000 0.292 413 F C 1.656 177.643 175.800 0.311 0.000 1.081 413 F CA 1.426 59.666 58.000 0.401 0.000 1.355 413 F CB 0.045 39.058 39.000 0.022 0.000 1.069 413 F HN 0.079 nan 8.300 nan 0.000 0.506 414 T N 2.090 116.884 114.554 0.400 0.000 2.905 414 T HA -0.046 4.314 4.350 0.016 0.000 0.299 414 T C -1.258 173.603 174.700 0.267 0.000 1.024 414 T CA 0.829 63.111 62.100 0.305 0.000 1.151 414 T CB -0.361 68.695 68.868 0.314 0.000 0.987 414 T HN 0.333 nan 8.240 nan 0.000 0.535 415 Y N 3.724 124.072 120.300 0.081 0.000 2.433 415 Y HA 0.529 5.090 4.550 0.019 0.000 0.337 415 Y C -1.771 174.253 175.900 0.207 0.000 1.026 415 Y CA -1.605 56.556 58.100 0.102 0.000 1.037 415 Y CB 1.240 39.675 38.460 -0.042 0.000 1.245 415 Y HN 0.636 nan 8.280 nan 0.000 0.443 416 Y N 7.142 127.092 120.300 -0.583 0.000 2.409 416 Y HA 0.778 5.330 4.550 0.004 0.000 0.343 416 Y C -0.118 175.421 175.900 -0.602 0.000 0.973 416 Y CA -0.893 56.921 58.100 -0.478 0.000 1.064 416 Y CB 1.117 39.482 38.460 -0.158 0.000 1.207 416 Y HN 1.053 nan 8.280 nan 0.000 0.452 417 R N 0.000 119.816 120.500 -1.141 0.000 2.786 417 R HA 0.000 4.350 4.340 0.016 0.000 0.208 417 R CA 0.000 55.628 56.100 -0.787 0.000 0.921 417 R CB 0.000 29.868 30.300 -0.720 0.000 0.687 417 R HN 0.000 nan 8.270 nan 0.000 0.535